NPASS Compound

Structure

CID37793 OpenBabel06191715372D 33 36 0 0 1 0 0 0 0 0999 V2000 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 22 1 0 0 0 0 7 20 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 31 2 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 6 1 1 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 6 0 0 0 18 19 1 0 0 0 0 18 29 1 1 0 0 0 19 21 1 0 0 0 0 19 30 1 6 0 0 0 20 31 1 0 0 0 0 21 32 1 1 0 0 0 21 33 1 0 0 0 0 M CHG 1 31 1 M END $$$$

Physi-Chem Properties

Molecular Weight:	465.1
Volume:	423.256
LogP:	0.216
LogD:	0.028
LogS:	-2.74
# Rotatable Bonds:	4
TPSA:	211.83
# H-Bond Aceptor:	12
# H-Bond Donor:	9
# Rings:	4
# Heavy Atoms:	12

MedChem Properties

QED Drug-Likeness Score:	0.185
Synthetic Accessibility Score:	4.367
Fsp3:	0.286
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	2
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.517
MDCK Permeability:	5.6037947615550365e-06
Pgp-inhibitor:	0.008
Pgp-substrate:	0.746
Human Intestinal Absorption (HIA):	0.699
20% Bioavailability (F20%):	0.826
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.014
Plasma Protein Binding (PPB):	88.72553253173828%
Volume Distribution (VD):	0.708
Pgp-substrate:	16.425092697143555%

ADMET: Metabolism

CYP1A2-inhibitor:	0.175
CYP1A2-substrate:	0.04
CYP2C19-inhibitor:	0.013
CYP2C19-substrate:	0.048
CYP2C9-inhibitor:	0.006
CYP2C9-substrate:	0.089
CYP2D6-inhibitor:	0.01
CYP2D6-substrate:	0.163
CYP3A4-inhibitor:	0.01
CYP3A4-substrate:	0.007

ADMET: Excretion

Clearance (CL):	7.341
Half-life (T1/2):	0.942

ADMET: Toxicity

hERG Blockers:	0.267
Human Hepatotoxicity (H-HT):	0.168
Drug-inuced Liver Injury (DILI):	0.966
AMES Toxicity:	0.689
Rat Oral Acute Toxicity:	0.012
Maximum Recommended Daily Dose:	0.021
Skin Sensitization:	0.941
Carcinogencity:	0.035
Eye Corrosion:	0.003
Eye Irritation:	0.793
Respiratory Toxicity:	0.04

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC37793

Natural Product ID:	NPC37793
*Common Name:**	Delphinidin 3-Glucoside
IUPAC Name:	(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:	Delphinidin 3-Glucoside
Standard InCHIKey:	XENHPQQLDPAYIJ-PEVLUNPASA-O
Standard InCHI:	InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
SMILES:	c1c(cc(c(c1O)O)O)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL518846
PubChem CID:	443650
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001111] Flavonoid glycosides [CHEMONTID:0001583] Flavonoid O-glycosides [CHEMONTID:0001361] Anthocyanins [CHEMONTID:0002996] Anthocyanidin-3-O-glycosides

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	Nigeria(latitude 80°N and longitude 4°E)	2005; 2006	DOI[10.1002/ejlt.201000080]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1002/hlca.19270100148]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	fruit	n.a.	DOI[10.1007/s00217-007-0799-1]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11306-010-0259-y]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11306-014-0638-x]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.bse.2004.02.008]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	Wrocław, Poland	2004–2005	DOI[10.1016/J.FOODCHEM.2006.08.014]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	flower	n.a.	DOI[10.1016/j.foodchem.2011.01.077]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003–2005	DOI[10.1016/j.jfca.2006.05.007]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003–2005	DOI[10.1016/j.jfca.2006.05.007]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.phytol.2008.07.007]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Fruit	n.a.	n.a.	DOI[10.1016/S0963-9969(99)00095-2]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	Fruit	n.a.	n.a.	DOI[10.1016/S0963-9969(99)00095-2]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	Fruit	n.a.	n.a.	DOI[10.1016/S0963-9969(99)00095-2]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1021/jf950732o]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1021/jf980687v]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seeds	Plovdiv, Plovdiv region in South Bulgaria		DOI[10.1051/CTV/20163101031]
NPO947	Rauvolfia vomitoria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1080/01496395.2011.635623]
NPO14178	Leonurus persicus	Species	Lamiaceae	Eukaryota	Aerial parts	n.a.	n.a.	PMID[10395493]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10775096]
NPO6039	Aglaia laxiflora	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10785416]
NPO11635	Thalictrum minus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10924164]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11170689]
NPO8621	Cylindrospermopsis raciborskii	Species	Aphanizomenonaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11223086]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	fruit	n.a.	PMID[11312782]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11312782]
NPO15659	Zanthoxylum tetraspermum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11324918]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11408943]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11520216]
NPO9973	Euphorbia turczaninowii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11520228]
NPO15442	Magnolia sieboldii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11534769]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12105962]
NPO8621	Cylindrospermopsis raciborskii	Species	Aphanizomenonaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14559084]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14600382]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	Petals	n.a.	n.a.	PMID[15043425]
NPO15063	Leathesia nana	Species	Chordariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15497936]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Seeds	n.a.	n.a.	PMID[15620261]
NPO9516	Gnetum latifolium	Species	Gnetaceae	Eukaryota	stem bark	Veikabu bridge along the Hiritano highway 40 km from Port Moresby, Papua New Guinea	1998-FEB	PMID[16038553]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[1622242]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota	n.a.	fruit	n.a.	PMID[16417304]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	n.a.	fruit	n.a.	PMID[16417304]
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota	n.a.	fruit	n.a.	PMID[16417304]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16659156]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16668466]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16748484]
NPO32785	myrciaria cauliflora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16933884]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	Esuela Tecnica Superior de Ingenieros Agrónomos de Albacete	2007	PMID[19256538]
NPO11917	Asterospicularia laurae	Species	Xeniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[19863101]
NPO17094	Sinularia depressa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[20121250]
NPO14284	Delphinium shawurense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20351801]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20597533]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20815207]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20826702]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20963508]
NPO4181	Pseudoalteromonas luteoviolacea	Species	Pseudoalteromonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20973551]
NPO21393	Datura inoxia	Species	Solanaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21280589]
NPO21393	Datura inoxia	Species	Solanaceae	Eukaryota	n.a.	flower	n.a.	PMID[21280589]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	bark	n.a.	PMID[21319773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[21319773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	leaf	n.a.	PMID[21319773]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[21381697]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	n.a.	fruit	n.a.	PMID[21648406]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21800857]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	leaf	n.a.	PMID[22207282]
NPO25279	Carya cathayensis	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22330636]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO17094	Sinularia depressa	Species	Alcyoniidae	Eukaryota	n.a.	Hainan soft coral	n.a.	PMID[23357636]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23656415]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23759170]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[23806866]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24338885]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	Tekirdag, Turkey		PMID[24499198]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Stalks	n.a.	n.a.	PMID[24521157]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	Konya, Turkey	2007-APR	PMID[24901948]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	root bark	University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic	2011-APR	PMID[24901948]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25053043]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25070365]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25369450]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[25369450]
NPO13847	Streptomyces avermectinius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25611131]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25650289]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	Twigs	n.a.	n.a.	PMID[25894905]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	leaves	Chungbuk, Korea	n.a.	PMID[25935644]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[25981820]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	latex	n.a.	PMID[27294120]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	Twigs	n.a.	n.a.	PMID[28358502]
NPO41877	A new engineered strain of Myxococcus xanthus [n.a.]	Strain	Myxococcaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29694699]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seeds	Benedictine Pannonhalma Archabbey, Hungary		PMID[29803478]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	Root barks	n.a.	n.a.	PMID[3097265]
NPO41877	A new engineered strain of Myxococcus xanthus [n.a.]	Strain	Myxococcaceae	Bacteria	n.a.	n.a.	n.a.	PMID[31340171]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31433178]
NPO13847	Streptomyces avermectinius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[464561]
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7513747]
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7561895]
NPO7381	Ircinia spinosula	Species	Irciniidae	Eukaryota	n.a.	Bay of Naples, Italy	n.a.	PMID[7714539]
NPO15442	Magnolia sieboldii	Species	Magnoliaceae	Eukaryota	stem bark	n.a.	n.a.	PMID[8988596]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	Silk Stigma Style	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	Fruit	n.a.	n.a.	Database[FooDB]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Root Bark	n.a.	n.a.	Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Root Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Leaf	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Fruit	n.a.	n.a.	Database[FooDB]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	Seed	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Stem Bark	n.a.	n.a.	Database[FooDB]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Testa	n.a.	n.a.	Database[FooDB]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Twig	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Seed	n.a.	n.a.	Database[FooDB]
NPO1751	Ribes nigrum	Species	n.a.	n.a.		n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.		n.a.	n.a.	Database[FooDB]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	Fruit Juice	n.a.	n.a.	Database[FooDB]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO41195	Vaccinium angustifolium	Species	Ericaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Fruit Juice	n.a.	n.a.	Database[FooDB]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	Seed Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	Fruit Juice	n.a.	n.a.	Database[FooDB]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	Bulb	n.a.	n.a.	Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Roots	n.a.		Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota	Fruit Juice	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Bulb	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO41118	Vitis aestivalis	Species	Vitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Hypocotyl	n.a.	n.a.	Database[FooDB]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	Fruits	n.a.		Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	Leaf	n.a.	n.a.	Database[FooDB]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Fruits	n.a.		Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO28976	Isodon lasiocarpus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25404	Embelia kilimandscharica	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15442	Magnolia sieboldii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5065	Cladonia fallax	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14178	Leonurus persicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11635	Thalictrum minus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO947	Rauvolfia vomitoria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16741	Codonopsis pilosula	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	Database[MetaboLights]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	Fruits	n.a.		Database[Phenol-Explorer]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.		Database[Phenol-Explorer]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO41195	Vaccinium angustifolium	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9734	Vincetoxicum hirundinaria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21314	Trametes sanguinea	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14673	Lathyrus nissolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16857	Hypericum laricifolium	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14178	Leonurus persicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5065	Cladonia fallax	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25404	Embelia kilimandscharica	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO11635	Thalictrum minus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO11641	Solanum laxum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16741	Codonopsis pilosula	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2458	Aconitum violaceum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21393	Datura inoxia	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28976	Isodon lasiocarpus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO947	Rauvolfia vomitoria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15442	Magnolia sieboldii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9207	Styrax ferrugineus	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9516	Gnetum latifolium	Species	Gnetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11635	Thalictrum minus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16741	Codonopsis pilosula	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16741	Codonopsis pilosula	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7156	Vaccinium myrtillus	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17786	Marrubium anisodon	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO550	Callicarpa maingayi	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6347	Iryanthera paraensis	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13477	Cyberlindnera jadinii	Species	Phaffomycetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8909	Pteris radiata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4073	Geranium sylvaticum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26170	Haliclona mucosa	Species	Chalinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17400	Peltostigma guatemalense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7713	Euplotes raikovi	Species	Euplotidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2507	Rumex maritimus	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8506	Cotyledon secunda	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14043	Caulerpa serrulata	Species	Caulerpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25553	Eugenia umbelliflora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO947	Rauvolfia vomitoria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO762	Digitalis isabelliana	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28447	Amaranthus viridis	Species	Amaranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14178	Leonurus persicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10417	Ipomoea digitata	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18626	Globularia orientalis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11128	Ratibida mexicana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12827	Clusia columnaris	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15227	Helipterum roseum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28710	Anochetus kempfi	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4512	Fagraea gracilipes	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18751	Amphilophium crucigerum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5065	Cladonia fallax	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6221	0stoc carneum	Species	0stocaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO4968	Lepiota neomastoidea	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12703	Eucalyptus melliodora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21349	Punica granatum	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17472	Drechslera avenae	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28248	Glechoma hirsuta	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15803	Artemisia assoana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6881	Caragana aurantiaca	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5541	Crotalaria aegyptiaca	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24346	Cryptocarya foveolata	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO965	Bleekeria vitiensis	Species	Plesiopidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14284	Delphinium shawurense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17094	Sinularia depressa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3119	Cephalaria uralensis	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24360	Centaurea squarrosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14395	Lysimachia mauritiana	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25404	Embelia kilimandscharica	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17633	Viguiera incana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23844	Phlegmacium vitellinum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO17702	Astragalus sempervirens	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23898	Caesalpinia magnifoliolata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18022	Naucleopsis ternstroemiiflora	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21724	Sabina sargentii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO13311	Agelas linnaei	Species	Agelasidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10887	Pseudeurotium zonatum	Species	Pseudeurotiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7381	Ircinia spinosula	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15063	Leathesia nana	Species	Chordariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17544	Acacia adunca	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7625	Scopolia hladnikiana	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16369	Lepisorus ussuriensis	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15467	Hedysarum connatum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11635	Thalictrum minus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17036	Hieracium gymnocephalum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16741	Codonopsis pilosula	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11641	Solanum laxum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15160	Gutierrezia lucida	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8621	Cylindrospermopsis raciborskii	Species	Aphanizomenonaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO9207	Styrax ferrugineus	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15552	Anacystis montana	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO28297	Scurrula atropurpurea	Species	Loranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2174	Polysiphonia elongata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4181	Pseudoalteromonas luteoviolacea	Species	Pseudoalteromonadaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO6039	Aglaia laxiflora	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28976	Isodon lasiocarpus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13160	Garcinia xipshuanbannaensis	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3924	Penicillium alutaceum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15448	Chrysothamnus parryi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25381	Litsea rotundifolia	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9516	Gnetum latifolium	Species	Gnetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10191	Ormosia balansae	Species	Limoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12442	Macowania hamata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12756	Roboastra tigris	Species	Polyceridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25635	Ricinodendron africanum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7562	Premna odorata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2723	Artemisia carvifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9860.1	Pinus brutia var. eldarica	Varieties	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16857	Hypericum laricifolium	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15626	Alternaria japonica	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9734	Vincetoxicum hirundinaria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3949	Ceramium rubrum	Species	Ceramiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17169	Adiantum lunulatum	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14859	Bishovia boliviensis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO3964	Calostephane divaricata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16611	Alstonia spathulata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1751	Ribes nigrum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO15659	Zanthoxylum tetraspermum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21393	Datura inoxia	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13847	Streptomyces avermectinius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO9973	Euphorbia turczaninowii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24615	Grateloupia proteus	Species	Halymeniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25279	Carya cathayensis	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11912	Peltogyne porphyrocardia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2458	Aconitum violaceum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28768	Plantago amplexicaulis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17942	Wikstroemia retusa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15253	Helichrysum graveolens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19274	Melicope hayesii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25023	Lactarius camphoratus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16089	Dumortiera hirsuta	Species	Dumortieraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19774	Rubus idaeus	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO10989	Annona cornifolia	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11917	Asterospicularia laurae	Species	Xeniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11538	Salvia syriaca	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21314	Trametes sanguinea	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7013	Dicoma capensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28416	Uvaria rufa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17242	Laurencia spectabilis	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28601	Aspergillus falconensis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16493	Nasutitermes ephratae	Species	Termitoidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6992	Ahnfeltia paradoxa	Species	Ahnfeltiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16202	Euphorbia lactea	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13407	Goniothalamus malayanus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4325	Blastochloris viridis	Species	Hyphomicrobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO8437	Encyothalia cliftonii	Species	Sporochnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24151	Fitchia speciosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16731	Phoebe pittieri	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12982	Dysidea amblia	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3244	Ascidia ahodori	Species	Ascidiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9445	Crocus sativus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14673	Lathyrus nissolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8773	Sonchus ortunoi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17865	Amathia pinnata	Species	Vesiculariidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15442	Magnolia sieboldii	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5301	Haplophyllum ferganicum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference
NPO7156	NPC37793	Raw	Leaf	87.15	58.1	116.2	mg/100g	Database [DUKE]
NPO21349	NPC37793	Beverage (juice)	n.a.	3.779999971	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO21349	NPC37793	Beverage (juice)	n.a.	1.359062514	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO41195	NPC37793	Other	n.a.	15.17619166	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO1751	NPC37793	Raw	n.a.	86.68204989	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO41118	NPC37793	Raw	n.a.	16.61000061	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO19774	NPC37793	Raw	n.a.	0.207236716	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO17024	NPC37793	Raw	n.a.	2.626363621	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO3347	NPC37793	Raw	n.a.	8.081514668	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO4934	NPC37793	Raw	n.a.	14.5	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO41195	NPC37793	n.a.	n.a.	2.235999942	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO19774	NPC37793	n.a.	Fruits	0.20714	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO3347	NPC37793	n.a.	Fruits	8.08	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO41195	NPC37793	n.a.	Fruits	2.235	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO41195	NPC37793	n.a.	Fruits	15.171	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO21349	NPC37793	n.a.	n.a.	1.355	n.a.	n.a.	mg/100mL	Database [Phenol-Explorer]
NPO21349	NPC37793	n.a.	n.a.	3.78	n.a.	n.a.	mg/100mL	Database [Phenol-Explorer]

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	2
Others	11

Activity Type	# Activity
Cell Line	1
NON-MOLECULAR	1
Others	4
Tissue	6
Uncleic Acid	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	20000.0	nM	PMID[568552]
NPT2	Others	Unspecified		Activity	=	96.0	%	PMID[568552]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	12000.0	nM	PMID[568552]
NPT27	Others	Unspecified		Drug uptake	=	172.0	nM	PMID[568553]
NPT27	Others	Unspecified		Drug uptake	=	6.0	pmol	PMID[568553]
NPT1593	Tissue	Liver	Rattus norvegicus	Drug uptake	=	92.0	nM	PMID[568553]
NPT1593	Tissue	Liver	Rattus norvegicus	Drug uptake	=	641.0	pmol	PMID[568553]
NPT1590	Tissue	Kidney	Rattus norvegicus	Drug uptake	=	58.0	nM	PMID[568553]
NPT1590	Tissue	Kidney	Rattus norvegicus	Drug uptake	=	138.0	pmol	PMID[568553]
NPT614	Tissue	Plasma	Rattus norvegicus	Cp	=	30.0	nM	PMID[568553]
NPT614	Tissue	Plasma	Rattus norvegicus	Cp	=	265.0	pmol	PMID[568553]
NPT317	Uncleic Acid	Nucleic Acid		Ratio	=	4.5	n.a.	PMID[568553]
NPT27	Others	Unspecified		Activity	=	0.1	%	PMID[568553]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC37793 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	464
0.1-0.2	1902
0.2-0.3	4395
0.3-0.4	9968
0.4-0.5	7998
0.5-0.6	4256
0.6-0.7	5226
0.7-0.8	5274
0.8-0.85	1607
0.85-0.9	1038
0.9-0.95	412
0.95-1	157

Similarity Score	Similarity Level	Natural Product ID
0.9926	High Similarity	NPC469313
0.9926	High Similarity	NPC76176
0.9926	High Similarity	NPC168579
0.9926	High Similarity	NPC138227
0.9854	High Similarity	NPC277867
0.9854	High Similarity	NPC161700
0.9783	High Similarity	NPC125755
0.9712	High Similarity	NPC473480
0.9712	High Similarity	NPC15538
0.9643	High Similarity	NPC280945
0.9568	High Similarity	NPC475096
0.9562	High Similarity	NPC469661
0.95	High Similarity	NPC190714
0.95	High Similarity	NPC99515
0.9493	High Similarity	NPC475084
0.9493	High Similarity	NPC189115
0.9441	High Similarity	NPC473621
0.9433	High Similarity	NPC227902
0.9424	High Similarity	NPC473044
0.9424	High Similarity	NPC252169
0.9412	High Similarity	NPC203230
0.9412	High Similarity	NPC242028
0.9366	High Similarity	NPC175976
0.9357	High Similarity	NPC473045
0.9357	High Similarity	NPC25292
0.9353	High Similarity	NPC469559
0.9348	High Similarity	NPC106944
0.9343	High Similarity	NPC65530
0.9343	High Similarity	NPC59324
0.9343	High Similarity	NPC262328
0.9343	High Similarity	NPC87777
0.9281	High Similarity	NPC210192
0.9275	High Similarity	NPC98777
0.9275	High Similarity	NPC212770
0.9265	High Similarity	NPC188555
0.9265	High Similarity	NPC130496
0.9241	High Similarity	NPC176186
0.9241	High Similarity	NPC169404
0.9241	High Similarity	NPC21902
0.9241	High Similarity	NPC53587
0.9236	High Similarity	NPC472710
0.9236	High Similarity	NPC472709
0.9214	High Similarity	NPC5262
0.9214	High Similarity	NPC472353
0.9214	High Similarity	NPC472714
0.9203	High Similarity	NPC211549
0.9197	High Similarity	NPC238243
0.9197	High Similarity	NPC47398
0.9197	High Similarity	NPC260898
0.9197	High Similarity	NPC234333
0.9197	High Similarity	NPC164787
0.9185	High Similarity	NPC268342
0.9185	High Similarity	NPC268266
0.9185	High Similarity	NPC220825
0.9185	High Similarity	NPC42760
0.9178	High Similarity	NPC150442
0.9178	High Similarity	NPC78809
0.9161	High Similarity	NPC39657
0.9149	High Similarity	NPC81638
0.9143	High Similarity	NPC178054
0.9137	High Similarity	NPC292487
0.913	High Similarity	NPC197723
0.913	High Similarity	NPC40664
0.913	High Similarity	NPC16435
0.913	High Similarity	NPC306441
0.913	High Similarity	NPC165482
0.913	High Similarity	NPC138350
0.913	High Similarity	NPC302701
0.913	High Similarity	NPC269091
0.913	High Similarity	NPC3293
0.913	High Similarity	NPC470802
0.9124	High Similarity	NPC13745
0.9124	High Similarity	NPC251981
0.9124	High Similarity	NPC48863
0.9124	High Similarity	NPC87696
0.9124	High Similarity	NPC107478
0.9118	High Similarity	NPC126029
0.9118	High Similarity	NPC85799
0.9118	High Similarity	NPC219876
0.9118	High Similarity	NPC303422
0.9118	High Similarity	NPC26080
0.9118	High Similarity	NPC261619
0.9118	High Similarity	NPC61477
0.9118	High Similarity	NPC185604
0.9118	High Similarity	NPC15658
0.9118	High Similarity	NPC165686
0.9118	High Similarity	NPC78770
0.911	High Similarity	NPC134911
0.911	High Similarity	NPC469944
0.911	High Similarity	NPC322899
0.911	High Similarity	NPC46283
0.911	High Similarity	NPC272552
0.911	High Similarity	NPC44192
0.911	High Similarity	NPC226108
0.9103	High Similarity	NPC469707
0.9103	High Similarity	NPC182368
0.9103	High Similarity	NPC9933
0.9103	High Similarity	NPC145979
0.9103	High Similarity	NPC469706
0.9103	High Similarity	NPC238140
0.9103	High Similarity	NPC214326
0.9103	High Similarity	NPC260781
0.9103	High Similarity	NPC218041
0.9103	High Similarity	NPC225815
0.9103	High Similarity	NPC185955
0.9097	High Similarity	NPC248132
0.9097	High Similarity	NPC130449
0.9085	High Similarity	NPC187774
0.9085	High Similarity	NPC472712
0.9085	High Similarity	NPC171932
0.9085	High Similarity	NPC472713
0.9085	High Similarity	NPC28440
0.9085	High Similarity	NPC473046
0.9085	High Similarity	NPC118385
0.9078	High Similarity	NPC84207
0.9078	High Similarity	NPC139976
0.9078	High Similarity	NPC49542
0.9078	High Similarity	NPC230718
0.9078	High Similarity	NPC5253
0.9078	High Similarity	NPC128337
0.9065	High Similarity	NPC470413
0.9065	High Similarity	NPC138738
0.9065	High Similarity	NPC134260
0.9058	High Similarity	NPC112939
0.9058	High Similarity	NPC61946
0.9058	High Similarity	NPC151224
0.9058	High Similarity	NPC470356
0.9058	High Similarity	NPC94750
0.9058	High Similarity	NPC474206
0.9058	High Similarity	NPC121812
0.9058	High Similarity	NPC112246
0.9051	High Similarity	NPC115022
0.9051	High Similarity	NPC11060
0.9051	High Similarity	NPC69513
0.9051	High Similarity	NPC215833
0.9051	High Similarity	NPC294166
0.9048	High Similarity	NPC20050
0.9048	High Similarity	NPC306267
0.9044	High Similarity	NPC121376
0.9034	High Similarity	NPC55158
0.9034	High Similarity	NPC286235
0.9034	High Similarity	NPC51328
0.9021	High Similarity	NPC307466
0.9014	High Similarity	NPC472451
0.9007	High Similarity	NPC108674
0.9	High Similarity	NPC185231
0.8993	High Similarity	NPC227503
0.8993	High Similarity	NPC52277
0.8993	High Similarity	NPC199459
0.8993	High Similarity	NPC474639
0.8993	High Similarity	NPC230734
0.8993	High Similarity	NPC177035
0.8993	High Similarity	NPC164857
0.8986	High Similarity	NPC476411
0.8986	High Similarity	NPC170694
0.8978	High Similarity	NPC254275
0.8978	High Similarity	NPC470270
0.8978	High Similarity	NPC127624
0.8978	High Similarity	NPC299144
0.8966	High Similarity	NPC270751
0.8958	High Similarity	NPC96576
0.8958	High Similarity	NPC226540
0.8951	High Similarity	NPC292443
0.8951	High Similarity	NPC225445
0.894	High Similarity	NPC1253
0.894	High Similarity	NPC100936
0.8929	High Similarity	NPC474282
0.8929	High Similarity	NPC107551
0.8929	High Similarity	NPC326797
0.8929	High Similarity	NPC103976
0.8929	High Similarity	NPC102904
0.8929	High Similarity	NPC176051
0.8921	High Similarity	NPC470236
0.8921	High Similarity	NPC473413
0.8913	High Similarity	NPC263064
0.8913	High Similarity	NPC132895
0.8913	High Similarity	NPC475840
0.8913	High Similarity	NPC49074
0.8905	High Similarity	NPC309787
0.8905	High Similarity	NPC166168
0.8905	High Similarity	NPC475067
0.8905	High Similarity	NPC9912
0.8904	High Similarity	NPC106138
0.8904	High Similarity	NPC95392
0.8904	High Similarity	NPC55715
0.8904	High Similarity	NPC35877
0.8897	High Similarity	NPC263940
0.8897	High Similarity	NPC170103
0.8897	High Similarity	NPC204770
0.8897	High Similarity	NPC82917
0.8897	High Similarity	NPC275284
0.8897	High Similarity	NPC108811
0.8897	High Similarity	NPC202742
0.8897	High Similarity	NPC114505
0.8897	High Similarity	NPC262911
0.8897	High Similarity	NPC294558
0.8897	High Similarity	NPC70409
0.8897	High Similarity	NPC213074
0.8897	High Similarity	NPC218003
0.8897	High Similarity	NPC15956

Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC37793 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	417
0.1-0.2	970
0.2-0.3	2070
0.3-0.4	2662
0.4-0.5	1715
0.5-0.6	870
0.6-0.7	287
0.7-0.8	123
0.8-0.85	9
0.85-0.9	18
0.9-0.95	8
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9118	High Similarity	NPD1612	Clinical (unspecified phase)
0.9118	High Similarity	NPD1613	Approved
0.8889	High Similarity	NPD1530	Clinical (unspecified phase)
0.8824	High Similarity	NPD1529	Clinical (unspecified phase)
0.8649	High Similarity	NPD1653	Approved
0.8623	High Similarity	NPD3027	Phase 3
0.8491	Intermediate Similarity	NPD7074	Phase 3
0.8428	Intermediate Similarity	NPD7054	Approved
0.8375	Intermediate Similarity	NPD7472	Approved
0.8345	Intermediate Similarity	NPD7266	Discontinued
0.8323	Intermediate Similarity	NPD6797	Phase 2
0.8309	Intermediate Similarity	NPD1091	Approved
0.8272	Intermediate Similarity	NPD7251	Discontinued
0.8258	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD7228	Approved
0.825	Intermediate Similarity	NPD3818	Discontinued
0.8231	Intermediate Similarity	NPD6674	Discontinued
0.8205	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8156	Intermediate Similarity	NPD4908	Phase 1
0.811	Intermediate Similarity	NPD7808	Phase 3
0.811	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8043	Intermediate Similarity	NPD1610	Phase 2
0.8042	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8038	Intermediate Similarity	NPD6234	Discontinued
0.8012	Intermediate Similarity	NPD6166	Phase 2
0.8012	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD37	Approved
0.7949	Intermediate Similarity	NPD1934	Approved
0.7911	Intermediate Similarity	NPD4967	Phase 2
0.7911	Intermediate Similarity	NPD4966	Approved
0.7911	Intermediate Similarity	NPD4965	Approved
0.7898	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7883	Intermediate Similarity	NPD1548	Phase 1
0.7879	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD2861	Phase 2
0.7826	Intermediate Similarity	NPD7199	Phase 2
0.7785	Intermediate Similarity	NPD8455	Phase 2
0.7725	Intermediate Similarity	NPD7240	Approved
0.7725	Intermediate Similarity	NPD6559	Discontinued
0.7676	Intermediate Similarity	NPD4749	Approved
0.7673	Intermediate Similarity	NPD1465	Phase 2
0.7671	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7603	Intermediate Similarity	NPD4625	Phase 3
0.7595	Intermediate Similarity	NPD4380	Phase 2
0.7586	Intermediate Similarity	NPD3018	Phase 2
0.7562	Intermediate Similarity	NPD2801	Approved
0.7548	Intermediate Similarity	NPD1511	Approved
0.7535	Intermediate Similarity	NPD3705	Approved
0.7516	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD5058	Phase 3
0.7455	Intermediate Similarity	NPD3787	Discontinued
0.7452	Intermediate Similarity	NPD1512	Approved
0.744	Intermediate Similarity	NPD5844	Phase 1
0.7431	Intermediate Similarity	NPD2982	Phase 2
0.7431	Intermediate Similarity	NPD2983	Phase 2
0.7423	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD3817	Phase 2
0.7403	Intermediate Similarity	NPD1652	Phase 2
0.74	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD5124	Phase 1
0.7374	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD3882	Suspended
0.7361	Intermediate Similarity	NPD2981	Phase 2
0.7333	Intermediate Similarity	NPD4060	Phase 1
0.7325	Intermediate Similarity	NPD7212	Phase 2
0.7325	Intermediate Similarity	NPD7213	Phase 3
0.7324	Intermediate Similarity	NPD1357	Approved
0.7317	Intermediate Similarity	NPD7075	Discontinued
0.7315	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD4536	Approved
0.7303	Intermediate Similarity	NPD4538	Approved
0.7301	Intermediate Similarity	NPD5402	Approved
0.7278	Intermediate Similarity	NPD7447	Phase 1
0.7278	Intermediate Similarity	NPD3751	Discontinued
0.7273	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD6842	Approved
0.7257	Intermediate Similarity	NPD6841	Approved
0.7257	Intermediate Similarity	NPD6843	Phase 3
0.7255	Intermediate Similarity	NPD5588	Approved
0.7255	Intermediate Similarity	NPD5960	Phase 3
0.7246	Intermediate Similarity	NPD228	Approved
0.7229	Intermediate Similarity	NPD5494	Approved
0.7226	Intermediate Similarity	NPD1549	Phase 2
0.7225	Intermediate Similarity	NPD8312	Approved
0.7225	Intermediate Similarity	NPD8313	Approved
0.7219	Intermediate Similarity	NPD3620	Phase 2
0.7219	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD7680	Approved
0.7209	Intermediate Similarity	NPD7685	Pre-registration
0.7197	Intermediate Similarity	NPD6190	Approved
0.7195	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD7843	Approved
0.719	Intermediate Similarity	NPD7097	Phase 1
0.7188	Intermediate Similarity	NPD5403	Approved
0.7188	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD6959	Discontinued
0.7172	Intermediate Similarity	NPD422	Phase 1
0.717	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD6671	Approved
0.7163	Intermediate Similarity	NPD7157	Approved
0.7162	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD2684	Approved
0.7143	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5283	Phase 1
0.7143	Intermediate Similarity	NPD8651	Approved
0.7134	Intermediate Similarity	NPD2978	Approved
0.7134	Intermediate Similarity	NPD3750	Approved
0.7134	Intermediate Similarity	NPD2977	Approved
0.7134	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD1558	Phase 1
0.7099	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6100	Approved
0.7097	Intermediate Similarity	NPD6099	Approved
0.7091	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD8053	Approved
0.7086	Intermediate Similarity	NPD8054	Approved
0.7086	Intermediate Similarity	NPD6798	Discontinued
0.708	Intermediate Similarity	NPD290	Approved
0.7078	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6801	Discontinued
0.707	Intermediate Similarity	NPD5177	Phase 3
0.7069	Intermediate Similarity	NPD7549	Discontinued
0.7063	Intermediate Similarity	NPD5401	Approved
0.7063	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD4675	Approved
0.7055	Intermediate Similarity	NPD4678	Approved
0.7051	Intermediate Similarity	NPD3540	Phase 1
0.7041	Intermediate Similarity	NPD6232	Discontinued
0.7034	Intermediate Similarity	NPD6516	Phase 2
0.7034	Intermediate Similarity	NPD5846	Approved
0.7032	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD7819	Suspended
0.7025	Intermediate Similarity	NPD3892	Phase 2
0.7025	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD7411	Suspended
0.7012	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD4005	Discontinued
0.6989	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD3539	Phase 1
0.6981	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD2677	Approved
0.6978	Remote Similarity	NPD3021	Approved
0.6978	Remote Similarity	NPD3022	Approved
0.6957	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD6355	Discontinued
0.6948	Remote Similarity	NPD230	Phase 1
0.6944	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD5763	Approved
0.6943	Remote Similarity	NPD5762	Approved
0.6943	Remote Similarity	NPD1375	Discontinued
0.6933	Remote Similarity	NPD6584	Phase 3
0.6928	Remote Similarity	NPD6233	Phase 2
0.6923	Remote Similarity	NPD1510	Phase 2
0.6923	Remote Similarity	NPD7033	Discontinued
0.6923	Remote Similarity	NPD4108	Discontinued
0.6919	Remote Similarity	NPD7473	Discontinued
0.6918	Remote Similarity	NPD5126	Approved
0.6918	Remote Similarity	NPD5125	Phase 3
0.6918	Remote Similarity	NPD4628	Phase 3
0.6914	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.691	Remote Similarity	NPD4663	Approved
0.6908	Remote Similarity	NPD7095	Approved
0.6899	Remote Similarity	NPD2424	Discontinued
0.6894	Remote Similarity	NPD6799	Approved
0.6884	Remote Similarity	NPD968	Approved
0.6879	Remote Similarity	NPD2796	Approved
0.6872	Remote Similarity	NPD7906	Approved
0.6867	Remote Similarity	NPD3383	Approved
0.6867	Remote Similarity	NPD3384	Approved
0.6867	Remote Similarity	NPD3382	Approved
0.686	Remote Similarity	NPD27	Approved
0.686	Remote Similarity	NPD2489	Approved
0.6855	Remote Similarity	NPD5061	Approved
0.6855	Remote Similarity	NPD5062	Approved
0.6855	Remote Similarity	NPD3060	Approved
0.6852	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD7768	Phase 2
0.6842	Remote Similarity	NPD8151	Discontinued
0.6839	Remote Similarity	NPD4340	Discontinued
0.6839	Remote Similarity	NPD5735	Approved
0.6836	Remote Similarity	NPD4577	Approved
0.6836	Remote Similarity	NPD4578	Approved
0.6833	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD3748	Approved
0.6813	Remote Similarity	NPD7466	Approved
0.6813	Remote Similarity	NPD4535	Phase 3
0.6802	Remote Similarity	NPD2970	Approved
0.6802	Remote Similarity	NPD2969	Approved
0.68	Remote Similarity	NPD3225	Approved

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data