NPASS Compound

Structure

CID98583 OpenBabel06191715442D 64 71 0 0 1 0 0 0 0 0999 V2000 0.0000 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5807 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -3.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -3.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -3.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 3.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5807 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 2.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -2.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8961 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -4.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -4.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5269 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -0.4863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8961 1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -5.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 0.4863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2115 -0.4863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -0.9726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3692 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 3.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 4.3767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4230 -2.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -2.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 3.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -3.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -2.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 2.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7384 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -5.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8961 -5.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7384 1.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -6.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 -0.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -1.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 0.4863 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 3.3692 -1.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 15 2 0 0 0 0 5 24 1 0 0 0 0 6 16 2 0 0 0 0 6 25 1 0 0 0 0 7 17 2 0 0 0 0 7 28 1 0 0 0 0 8 17 1 0 0 0 0 8 29 2 0 0 0 0 9 18 2 0 0 0 0 9 30 1 0 0 0 0 10 18 1 0 0 0 0 10 31 2 0 0 0 0 11 19 2 0 0 0 0 11 26 1 0 0 0 0 12 19 1 0 0 0 0 12 32 2 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 14 23 2 0 0 0 0 14 27 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 41 2 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 34 2 0 0 0 0 26 51 1 0 0 0 0 27 35 2 0 0 0 0 27 52 1 0 0 0 0 28 37 2 0 0 0 0 28 53 1 0 0 0 0 29 37 1 0 0 0 0 29 54 1 0 0 0 0 30 38 2 0 0 0 0 30 55 1 0 0 0 0 31 38 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 33 39 1 0 0 0 0 33 62 1 1 0 0 0 34 36 1 0 0 0 0 35 41 1 0 0 0 0 36 35 1 1 0 0 0 36 42 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 39 15 1 1 0 0 0 39 63 1 0 0 0 0 40 16 1 6 0 0 0 40 42 1 0 0 0 0 40 61 1 0 0 0 0 41 63 1 0 0 0 0 42 64 1 6 0 0 0 43 59 2 0 0 0 0 43 62 1 0 0 0 0 44 60 2 0 0 0 0 44 64 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	882.16
Volume:	824.203
LogP:	3.83
LogD:	1.49
LogS:	-4.716
# Rotatable Bonds:	9
TPSA:	354.28
# H-Bond Aceptor:	20
# H-Bond Donor:	14
# Rings:	8
# Heavy Atoms:	20

MedChem Properties

QED Drug-Likeness Score:	0.074
Synthetic Accessibility Score:	5.179
Fsp3:	0.136
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	1
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-7.258
MDCK Permeability:	3.004945483553456e-06
Pgp-inhibitor:	0.203
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.997
20% Bioavailability (F20%):	1.0
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0
Plasma Protein Binding (PPB):	85.51954650878906%
Volume Distribution (VD):	0.061
Pgp-substrate:	19.05828857421875%

ADMET: Metabolism

CYP1A2-inhibitor:	0.292
CYP1A2-substrate:	0.05
CYP2C19-inhibitor:	0.04
CYP2C19-substrate:	0.02
CYP2C9-inhibitor:	0.38
CYP2C9-substrate:	0.176
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.132
CYP3A4-inhibitor:	0.017
CYP3A4-substrate:	0.055

ADMET: Excretion

Clearance (CL):	13.548
Half-life (T1/2):	0.919

ADMET: Toxicity

hERG Blockers:	0.016
Human Hepatotoxicity (H-HT):	0.478
Drug-inuced Liver Injury (DILI):	0.982
AMES Toxicity:	0.1
Rat Oral Acute Toxicity:	0.115
Maximum Recommended Daily Dose:	0.472
Skin Sensitization:	0.973
Carcinogencity:	0.019
Eye Corrosion:	0.003
Eye Irritation:	0.952
Respiratory Toxicity:	0.001

Download Data

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

Natural Product: NPC98583

Natural Product ID:	NPC98583
*Common Name:**	Procyanidin B-2 3,3'-Di-O-Gallate
IUPAC Name:	[(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Synonyms:
Standard InCHIKey:	KTLUHRSHFRODPS-RIQPQZJCSA-N
Standard InCHI:	InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1
SMILES:	Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL39504
PubChem CID:	124016
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001586] Biflavonoids and polyflavonoids

*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]
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]
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.bse.2004.02.008]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.phytol.2008.07.007]
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1039/C39730000707]
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]
NPO21244	Delphinium nuttallianum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10978210]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11170689]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11312782]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	fruit	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]
NPO25769	Heterotheca inuloides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11473412]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12105962]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14600382]
NPO15063	Leathesia nana	Species	Chordariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15497936]
NPO26927	Salacia madagascariensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15730255]
NPO26927	Salacia madagascariensis	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[15730255]
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]
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota	n.a.	fruit	n.a.	PMID[16417304]
NPO25870	Vaccinium vitis-idaea	Species	Ericaceae	Eukaryota	n.a.	fruit	n.a.	PMID[16417304]
NPO26834	Eutypella scoparia	Species	Diatrypaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16724861]
NPO26211	Knightia excelsa	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17315967]
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18491868]
NPO21244	Delphinium nuttallianum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19012276]
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]
NPO26507	Galenia africana	Species	Aizoaceae	Eukaryota	leaf	n.a.	n.a.	PMID[20035557]
NPO17094	Sinularia depressa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[20121250]
NPO26654	Penicillium citreonigrum	Species	Aspergillaceae	Eukaryota	n.a.	atlantic-forest-soil	n.a.	PMID[20450206]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20826702]
NPO4181	Pseudoalteromonas luteoviolacea	Species	Pseudoalteromonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20973551]
NPO26834	Eutypella scoparia	Species	Diatrypaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21302965]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21800857]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO17094	Sinularia depressa	Species	Alcyoniidae	Eukaryota	n.a.	Hainan soft coral	n.a.	PMID[23357636]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23759170]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Stalks	n.a.	n.a.	PMID[24521157]
NPO19996	Caulerpa peltata	Species	Caulerpaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25593390]
NPO13847	Streptomyces avermectinius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25611131]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	Twigs	n.a.	n.a.	PMID[25894905]
NPO25769	Heterotheca inuloides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26566007]
NPO26451	Ophiocoma scolopendrina	Species	Ophiocomidae	Eukaryota	n.a.	n.a.	n.a.	PMID[27684202]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	Twigs	n.a.	n.a.	PMID[28358502]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seeds	Benedictine Pannonhalma Archabbey, Hungary		PMID[29803478]
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]
NPO26927	Salacia madagascariensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7288445]
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]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Roots	n.a.		Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO25870	Vaccinium vitis-idaea	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Root Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25870	Vaccinium vitis-idaea	Species	Ericaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO20144	Lespedeza tomentosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26134	Epimedium davidii	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20490	Erythrophleum ivorense	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]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO947	Rauvolfia vomitoria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25870	Vaccinium vitis-idaea	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26917	Quercus rubra	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
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]
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO26134	Epimedium davidii	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20490	Erythrophleum ivorense	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26699	Leonurus glaucescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5510	Lepidium draba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25870	Vaccinium vitis-idaea	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22505	Bombax ceiba	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21691	Dillenia indica	Species	Dilleniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO947	Rauvolfia vomitoria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26349	Frullania tamarisci	Species	Frullaniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16857	Hypericum laricifolium	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2228	Photinia serratifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26917	Quercus rubra	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9516	Gnetum latifolium	Species	Gnetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11641	Solanum laxum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13754	Tanacetum coccineum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20144	Lespedeza tomentosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17018	Salvia greggii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28024	Rheum palmatum	Species	Polygonaceae	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]
NPO25972	Eupolyphaga sinensis	Species	Corydiidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7632	Rheum tanguticum	Species	Polygonaceae	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]
NPO5510	Lepidium draba	Species	Brassicaceae	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]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20490	Erythrophleum ivorense	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17633	Viguiera incana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17336	Benincasa hispida	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20947	Tagetes filifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11538	Salvia syriaca	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17702	Astragalus sempervirens	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26607	Colobocentrotus atratus	Species	Echinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13454	Amphorogyne spicata	Species	Amphorogynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26507	Galenia africana	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16369	Lepisorus ussuriensis	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4181	Pseudoalteromonas luteoviolacea	Species	Pseudoalteromonadaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO17568	Balanophora laxiflora	Species	Balanophoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21112	Chaetomium carinthiacum	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4325	Blastochloris viridis	Species	Hyphomicrobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO15227	Helipterum roseum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17242	Laurencia spectabilis	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20753	Grangea maderaspatana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7562	Premna odorata	Species	Lamiaceae	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]
NPO25923	Vismia jefensis	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14248	Mandragora autumnalis	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26287	Spodoptera eridania	Species	0ctuidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16731	Phoebe pittieri	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25739	Erysimum odoratum	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26584	Gnidia lamprantha	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25769	Heterotheca inuloides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15659	Zanthoxylum tetraspermum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19232	Anchusa azurea	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9516	Gnetum latifolium	Species	Gnetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17865	Amathia pinnata	Species	Vesiculariidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26023	Angelica tarokoensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15803	Artemisia assoana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26134	Epimedium davidii	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10216	Leptocereus quadricostatus	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26834	Eutypella scoparia	Species	Diatrypaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8506	Cotyledon secunda	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13246	Pinalia stricta	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26699	Leonurus glaucescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16142	Verbascum thapsiforme	Species	Scrophulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17856	Anaphalis lactea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2898	Quercus sessiliflora	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11917	Asterospicularia laurae	Species	Xeniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17472	Drechslera avenae	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20353	Degenia velebitica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25972	Eupolyphaga sinensis	Species	Corydiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26211	Knightia excelsa	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26950	Maba buxifolia	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26561	Micromeria pineolens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20560	Polyporus betulinus	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22505	Bombax ceiba	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17169	Adiantum lunulatum	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13407	Goniothalamus malayanus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19671	Dipsacus azureus	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16857	Hypericum laricifolium	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19818	Jacquemontia paniculata	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15467	Hedysarum connatum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26349	Frullania tamarisci	Species	Frullaniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26406	Saussurea carthamoides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13754	Tanacetum coccineum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26654	Penicillium citreonigrum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12108	Aizopsis selskiana	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17018	Salvia greggii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26393.1	Petunia integrifolia subsp. inflata	Subspecies	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14395	Lysimachia mauritiana	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6881	Caragana aurantiaca	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18144	Metrodorea nigra	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20490	Erythrophleum ivorense	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13847	Streptomyces avermectinius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25949	Streptomyces griseovariabilis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO3964	Calostephane divaricata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20625	Delphinium virgatum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24407	Bipolaris heveae	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25896	Bragantia wallichii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO17786	Marrubium anisodon	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17942	Wikstroemia retusa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18022	Naucleopsis ternstroemiiflora	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22675	Helichrysum chionosphaerum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26374	Alangium premnifolium	Species	Cornaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16611	Alstonia spathulata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21376	Lupinus corymbosus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26319	Solanum acaule	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26900	Vallota purpurea	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO2507	Rumex maritimus	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15422	Carduus tenuiflorus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10359	Chaiturus marrubiastrum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18867	Stephanitis takeyai	Species	Tingidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15063	Leathesia nana	Species	Chordariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10417	Ipomoea digitata	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26161	Globba malaccensis	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19996	Caulerpa peltata	Species	Caulerpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19512	Gleichenia quadripartita	Species	Gleicheniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19395	Nepeta granatensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25995	Laurencia distichophylla	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16089	Dumortiera hirsuta	Species	Dumortieraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14800	Oophaga granulifera	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20844	Sphaerella rosigena	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO12703	Eucalyptus melliodora	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17544	Acacia adunca	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26624	Ilex amara	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25870	Vaccinium vitis-idaea	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20144	Lespedeza tomentosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20422	Albizia myriophylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16493	Nasutitermes ephratae	Species	Termitoidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19037	Senecio praecox	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5510	Lepidium draba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26806	Nidula candida	Species	Nidulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11641	Solanum laxum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14932.1	Dalbergia lanceolaria subsp. paniculata	Subspecies	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO947	Rauvolfia vomitoria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26184	Diphasia angolensis	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20223	Rosa pomifera	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27737	Penicillium shearii	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17400	Peltostigma guatemalense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11580	Onobrychis arenaria	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7447	Nemalion vermiculare	Species	Liagoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18287	Penicillium bilaiae	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17094	Sinularia depressa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26451	Ophiocoma scolopendrina	Species	Ophiocomidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21564	Senecio behnii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16572	Rhododendron dahuricum	Species	Ericaceae	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]
NPO19913	Rhynchophorus ferrugineus	Species	Curculionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26917	Quercus rubra	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10989	Annona cornifolia	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21691	Dillenia indica	Species	Dilleniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25792	Delphinium andersoni	Species	Ranunculaceae	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]
NPO26927	Salacia madagascariensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2228	Photinia serratifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21244	Delphinium nuttallianum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26052	Swertia delavayi	Species	Gentianaceae	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

☑ 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
EC50	1
ED50	5
IC50	3
Others	4

Activity Type	# Activity
Cell Line	4
Individual Protein	2
NON-MOLECULAR	1
Organism	3
Others	1
Protein Family	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT459	Individual Protein	Human immunodeficiency virus type 1 reverse transcriptase	Human immunodeficiency virus 1	Inhibition	=	0.0	%	PMID[451720]
NPT326	Individual Protein	Squalene monooxygenase	Rattus norvegicus	IC50	=	540.0	nM	PMID[451722]
NPT672	Cell Line	TE-671	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[451723]
NPT180	Cell Line	HCT-8	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[451723]
NPT81	Cell Line	A549	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[451723]
NPT91	Cell Line	KB	Homo sapiens	ED50	>	10.0	ug ml-1	PMID[451723]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	>	25000.0	nM	PMID[451720]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	14000.0	nM	PMID[451720]
NPT27	Others	Unspecified		Therapeutic index	=	1.8	n.a.	PMID[451720]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Inhibition	=	90.0	%	PMID[451720]
NPT316	Protein Family	Protein kinase C (PKC)	Homo sapiens	IC50	=	4000.0	nM	PMID[451721]
NPT727	Protein Family	Protein kinase C, PKC; classical/novel	Homo sapiens	Phorbol displacement	<=	50.0	uM	PMID[451721]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	ED50	=	3.45	ug ml-1	PMID[451723]

☑ 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 NPC98583 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	413
0.1-0.2	1650
0.2-0.3	3740
0.3-0.4	8879
0.4-0.5	9421
0.5-0.6	3694
0.6-0.7	5054
0.7-0.8	6840
0.8-0.85	2498
0.85-0.9	443
0.9-0.95	59
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9938	High Similarity	NPC100251
0.9815	High Similarity	NPC65333
0.9394	High Similarity	NPC180768
0.9329	High Similarity	NPC9309
0.9298	High Similarity	NPC112380
0.9255	High Similarity	NPC156818
0.9255	High Similarity	NPC38779
0.9255	High Similarity	NPC289322
0.9255	High Similarity	NPC160512
0.9255	High Similarity	NPC68324
0.9255	High Similarity	NPC114179
0.9235	High Similarity	NPC117668
0.9235	High Similarity	NPC125352
0.9212	High Similarity	NPC224851
0.9193	High Similarity	NPC291948
0.9193	High Similarity	NPC300845
0.9193	High Similarity	NPC88803
0.9193	High Similarity	NPC250436
0.9193	High Similarity	NPC104983
0.9162	High Similarity	NPC476365
0.9157	High Similarity	NPC473818
0.9146	High Similarity	NPC476371
0.9146	High Similarity	NPC476372
0.9141	High Similarity	NPC53889
0.9141	High Similarity	NPC24164
0.9123	High Similarity	NPC8940
0.9107	High Similarity	NPC257667
0.9107	High Similarity	NPC472454
0.9107	High Similarity	NPC212038
0.9107	High Similarity	NPC271848
0.9107	High Similarity	NPC186847
0.9107	High Similarity	NPC81332
0.9107	High Similarity	NPC262580
0.9107	High Similarity	NPC289396
0.9096	High Similarity	NPC171985
0.9096	High Similarity	NPC320741
0.9091	High Similarity	NPC45943
0.9086	High Similarity	NPC264302
0.908	High Similarity	NPC87317
0.908	High Similarity	NPC98083
0.908	High Similarity	NPC24339
0.908	High Similarity	NPC166456
0.908	High Similarity	NPC7543
0.908	High Similarity	NPC94220
0.908	High Similarity	NPC269046
0.9074	High Similarity	NPC318432
0.907	High Similarity	NPC132111
0.907	High Similarity	NPC129533
0.907	High Similarity	NPC123259
0.9059	High Similarity	NPC67629
0.9059	High Similarity	NPC79736
0.9042	High Similarity	NPC217781
0.9024	High Similarity	NPC476373
0.9023	High Similarity	NPC65489
0.9023	High Similarity	NPC237202
0.9017	High Similarity	NPC318119
0.9006	High Similarity	NPC267549
0.9006	High Similarity	NPC265380
0.9006	High Similarity	NPC474656
0.9006	High Similarity	NPC471789
0.8988	High Similarity	NPC107627
0.8988	High Similarity	NPC149300
0.8982	High Similarity	NPC26536
0.8982	High Similarity	NPC142707
0.8982	High Similarity	NPC49983
0.8982	High Similarity	NPC317671
0.8971	High Similarity	NPC223534
0.8971	High Similarity	NPC142291
0.8971	High Similarity	NPC158214
0.8971	High Similarity	NPC7839
0.8971	High Similarity	NPC290289
0.8971	High Similarity	NPC240200
0.897	High Similarity	NPC109061
0.897	High Similarity	NPC124747
0.897	High Similarity	NPC155754
0.897	High Similarity	NPC216916
0.896	High Similarity	NPC321916
0.8957	High Similarity	NPC165483
0.8953	High Similarity	NPC80956
0.8953	High Similarity	NPC185275
0.8953	High Similarity	NPC324742
0.8922	High Similarity	NPC471788
0.8922	High Similarity	NPC162169
0.8922	High Similarity	NPC142614
0.8922	High Similarity	NPC166851
0.8922	High Similarity	NPC477840
0.892	High Similarity	NPC93065
0.892	High Similarity	NPC187632
0.892	High Similarity	NPC472720
0.892	High Similarity	NPC472724
0.892	High Similarity	NPC160543
0.892	High Similarity	NPC469652
0.892	High Similarity	NPC31208
0.892	High Similarity	NPC472721
0.8916	High Similarity	NPC12326
0.8916	High Similarity	NPC477841
0.8914	High Similarity	NPC469649
0.8914	High Similarity	NPC260521
0.8908	High Similarity	NPC231254
0.8902	High Similarity	NPC208797
0.8902	High Similarity	NPC53680
0.8882	High Similarity	NPC476370
0.8876	High Similarity	NPC198125
0.8876	High Similarity	NPC658
0.8876	High Similarity	NPC477082
0.8876	High Similarity	NPC95421
0.8876	High Similarity	NPC475212
0.8876	High Similarity	NPC476358
0.8876	High Similarity	NPC197708
0.887	High Similarity	NPC471091
0.887	High Similarity	NPC97924
0.887	High Similarity	NPC40078
0.8869	High Similarity	NPC13481
0.8869	High Similarity	NPC43065
0.8869	High Similarity	NPC207575
0.8864	High Similarity	NPC173872
0.8864	High Similarity	NPC119094
0.8862	High Similarity	NPC121290
0.8857	High Similarity	NPC469650
0.8855	High Similarity	NPC139540
0.8855	High Similarity	NPC177100
0.8851	High Similarity	NPC150977
0.8837	High Similarity	NPC472723
0.8837	High Similarity	NPC297574
0.8834	High Similarity	NPC469888
0.883	High Similarity	NPC476374
0.883	High Similarity	NPC316539
0.8817	High Similarity	NPC261411
0.8817	High Similarity	NPC190204
0.8817	High Similarity	NPC43918
0.8817	High Similarity	NPC260266
0.8814	High Similarity	NPC201814
0.8807	High Similarity	NPC269625
0.8807	High Similarity	NPC179947
0.8802	High Similarity	NPC219927
0.8795	High Similarity	NPC24627
0.8795	High Similarity	NPC98023
0.8795	High Similarity	NPC226462
0.8793	High Similarity	NPC469371
0.8788	High Similarity	NPC322459
0.8788	High Similarity	NPC323627
0.8788	High Similarity	NPC324358
0.8788	High Similarity	NPC318527
0.8788	High Similarity	NPC125495
0.8785	High Similarity	NPC174140
0.878	High Similarity	NPC222185
0.8778	High Similarity	NPC3474
0.8772	High Similarity	NPC102851
0.8772	High Similarity	NPC4200
0.8772	High Similarity	NPC47140
0.8772	High Similarity	NPC67134
0.8772	High Similarity	NPC5786
0.8765	High Similarity	NPC300307
0.8757	High Similarity	NPC477083
0.8757	High Similarity	NPC272560
0.8757	High Similarity	NPC473618
0.8757	High Similarity	NPC175793
0.8757	High Similarity	NPC477081
0.8757	High Similarity	NPC471823
0.875	High Similarity	NPC475352
0.875	High Similarity	NPC63438
0.875	High Similarity	NPC261623
0.875	High Similarity	NPC67959
0.875	High Similarity	NPC229817
0.875	High Similarity	NPC473686
0.875	High Similarity	NPC475220
0.875	High Similarity	NPC111490
0.875	High Similarity	NPC221140
0.8743	High Similarity	NPC142252
0.8743	High Similarity	NPC97119
0.8743	High Similarity	NPC135831
0.8743	High Similarity	NPC97812
0.8743	High Similarity	NPC469889
0.8743	High Similarity	NPC297503
0.8736	High Similarity	NPC471030
0.8735	High Similarity	NPC318826
0.8735	High Similarity	NPC114791
0.8735	High Similarity	NPC210501
0.8735	High Similarity	NPC104222
0.8735	High Similarity	NPC141331
0.8727	High Similarity	NPC69531
0.8721	High Similarity	NPC168789
0.8713	High Similarity	NPC47521
0.8712	High Similarity	NPC226809
0.8712	High Similarity	NPC279406
0.8706	High Similarity	NPC470271
0.8706	High Similarity	NPC311389
0.8706	High Similarity	NPC14662
0.8701	High Similarity	NPC72554
0.8701	High Similarity	NPC105591
0.8701	High Similarity	NPC30011
0.8701	High Similarity	NPC47905
0.8701	High Similarity	NPC475179
0.8701	High Similarity	NPC73929
0.8701	High Similarity	NPC97817
0.8701	High Similarity	NPC139683
0.8701	High Similarity	NPC64755
0.8698	High Similarity	NPC473010
0.869	High Similarity	NPC476247
0.869	High Similarity	NPC473445

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 NPC98583 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	370
0.1-0.2	941
0.2-0.3	1802
0.3-0.4	2597
0.4-0.5	1840
0.5-0.6	968
0.6-0.7	445
0.7-0.8	144
0.8-0.85	37
0.85-0.9	4
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9222	High Similarity	NPD7993	Clinical (unspecified phase)
0.9193	High Similarity	NPD4868	Clinical (unspecified phase)
0.8588	High Similarity	NPD6166	Phase 2
0.8588	High Similarity	NPD6167	Clinical (unspecified phase)
0.8588	High Similarity	NPD6168	Clinical (unspecified phase)
0.8547	High Similarity	NPD5844	Phase 1
0.8514	High Similarity	NPD8313	Approved
0.8514	High Similarity	NPD8312	Approved
0.8494	Intermediate Similarity	NPD1465	Phase 2
0.8494	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8391	Intermediate Similarity	NPD7074	Phase 3
0.8391	Intermediate Similarity	NPD7472	Approved
0.8372	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8343	Intermediate Similarity	NPD7075	Discontinued
0.8333	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD7054	Approved
0.8324	Intermediate Similarity	NPD7473	Discontinued
0.8323	Intermediate Similarity	NPD1934	Approved
0.8304	Intermediate Similarity	NPD6959	Discontinued
0.8295	Intermediate Similarity	NPD7251	Discontinued
0.8284	Intermediate Similarity	NPD7768	Phase 2
0.8278	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8274	Intermediate Similarity	NPD7819	Suspended
0.8274	Intermediate Similarity	NPD8455	Phase 2
0.8256	Intermediate Similarity	NPD6232	Discontinued
0.8249	Intermediate Similarity	NPD7808	Phase 3
0.8246	Intermediate Similarity	NPD5494	Approved
0.8239	Intermediate Similarity	NPD6797	Phase 2
0.8204	Intermediate Similarity	NPD4380	Phase 2
0.8171	Intermediate Similarity	NPD3818	Discontinued
0.8166	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8155	Intermediate Similarity	NPD7411	Suspended
0.8146	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8068	Intermediate Similarity	NPD7228	Approved
0.8059	Intermediate Similarity	NPD2801	Approved
0.8023	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD3817	Phase 2
0.8011	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD3882	Suspended
0.7952	Intermediate Similarity	NPD1511	Approved
0.7927	Intermediate Similarity	NPD8151	Discontinued
0.7895	Intermediate Similarity	NPD6801	Discontinued
0.7892	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD6234	Discontinued
0.7857	Intermediate Similarity	NPD1512	Approved
0.7818	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD3749	Approved
0.7803	Intermediate Similarity	NPD5402	Approved
0.7798	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.779	Intermediate Similarity	NPD6559	Discontinued
0.779	Intermediate Similarity	NPD7685	Pre-registration
0.7784	Intermediate Similarity	NPD7199	Phase 2
0.7771	Intermediate Similarity	NPD3750	Approved
0.7758	Intermediate Similarity	NPD1549	Phase 2
0.7725	Intermediate Similarity	NPD6190	Approved
0.7719	Intermediate Similarity	NPD7458	Discontinued
0.7719	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD230	Phase 1
0.7706	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7240	Approved
0.7688	Intermediate Similarity	NPD37	Approved
0.7665	Intermediate Similarity	NPD4628	Phase 3
0.7657	Intermediate Similarity	NPD4967	Phase 2
0.7657	Intermediate Similarity	NPD4965	Approved
0.7657	Intermediate Similarity	NPD4966	Approved
0.7654	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD1613	Approved
0.7633	Intermediate Similarity	NPD6799	Approved
0.7602	Intermediate Similarity	NPD5403	Approved
0.7584	Intermediate Similarity	NPD8127	Discontinued
0.7581	Intermediate Similarity	NPD8150	Discontinued
0.7572	Intermediate Similarity	NPD6599	Discontinued
0.756	Intermediate Similarity	NPD8166	Discontinued
0.756	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD1653	Approved
0.7542	Intermediate Similarity	NPD7229	Phase 3
0.7531	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7783	Phase 2
0.7487	Intermediate Similarity	NPD8434	Phase 2
0.7485	Intermediate Similarity	NPD5401	Approved
0.7485	Intermediate Similarity	NPD2532	Approved
0.7485	Intermediate Similarity	NPD2533	Approved
0.7485	Intermediate Similarity	NPD2534	Approved
0.7473	Intermediate Similarity	NPD3751	Discontinued
0.747	Intermediate Similarity	NPD3748	Approved
0.747	Intermediate Similarity	NPD1510	Phase 2
0.7456	Intermediate Similarity	NPD7003	Approved
0.7453	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD3787	Discontinued
0.744	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD7390	Discontinued
0.7427	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD2935	Discontinued
0.7425	Intermediate Similarity	NPD2796	Approved
0.7414	Intermediate Similarity	NPD3226	Approved
0.7407	Intermediate Similarity	NPD4908	Phase 1
0.7398	Intermediate Similarity	NPD7680	Approved
0.7398	Intermediate Similarity	NPD7435	Discontinued
0.7384	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD7266	Discontinued
0.7374	Intermediate Similarity	NPD919	Approved
0.736	Intermediate Similarity	NPD7871	Phase 2
0.736	Intermediate Similarity	NPD7870	Phase 2
0.7333	Intermediate Similarity	NPD943	Approved
0.7321	Intermediate Similarity	NPD1551	Phase 2
0.731	Intermediate Similarity	NPD7698	Approved
0.731	Intermediate Similarity	NPD7697	Approved
0.731	Intermediate Similarity	NPD7696	Phase 3
0.7308	Intermediate Similarity	NPD3926	Phase 2
0.7305	Intermediate Similarity	NPD7097	Phase 1
0.7303	Intermediate Similarity	NPD5353	Approved
0.7283	Intermediate Similarity	NPD7177	Discontinued
0.7282	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8320	Phase 1
0.7273	Intermediate Similarity	NPD7549	Discontinued
0.7273	Intermediate Similarity	NPD8319	Approved
0.7264	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7264	Intermediate Similarity	NPD7874	Approved
0.7262	Intermediate Similarity	NPD2799	Discontinued
0.7258	Intermediate Similarity	NPD5953	Discontinued
0.7256	Intermediate Similarity	NPD3027	Phase 3
0.725	Intermediate Similarity	NPD7701	Phase 2
0.7245	Intermediate Similarity	NPD6777	Approved
0.7245	Intermediate Similarity	NPD6776	Approved
0.7245	Intermediate Similarity	NPD6782	Approved
0.7245	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD6780	Approved
0.7245	Intermediate Similarity	NPD6778	Approved
0.7245	Intermediate Similarity	NPD6781	Approved
0.7245	Intermediate Similarity	NPD6779	Approved
0.7243	Intermediate Similarity	NPD7286	Phase 2
0.7241	Intermediate Similarity	NPD6273	Approved
0.7229	Intermediate Similarity	NPD1240	Approved
0.7219	Intermediate Similarity	NPD5408	Approved
0.7219	Intermediate Similarity	NPD5404	Approved
0.7219	Intermediate Similarity	NPD6099	Approved
0.7219	Intermediate Similarity	NPD5405	Approved
0.7219	Intermediate Similarity	NPD6100	Approved
0.7219	Intermediate Similarity	NPD5406	Approved
0.7213	Intermediate Similarity	NPD5242	Approved
0.7212	Intermediate Similarity	NPD6798	Discontinued
0.72	Intermediate Similarity	NPD920	Approved
0.7198	Intermediate Similarity	NPD1247	Approved
0.7186	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD6355	Discontinued
0.7186	Intermediate Similarity	NPD5124	Phase 1
0.7186	Intermediate Similarity	NPD447	Suspended
0.7184	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD2346	Discontinued
0.7143	Intermediate Similarity	NPD7801	Approved
0.7143	Intermediate Similarity	NPD7700	Phase 2
0.7143	Intermediate Similarity	NPD1607	Approved
0.7143	Intermediate Similarity	NPD9269	Phase 2
0.7143	Intermediate Similarity	NPD7699	Phase 2
0.7126	Intermediate Similarity	NPD4060	Phase 1
0.7108	Intermediate Similarity	NPD2313	Discontinued
0.7108	Intermediate Similarity	NPD3764	Approved
0.7093	Intermediate Similarity	NPD2800	Approved
0.7085	Intermediate Similarity	NPD6823	Phase 2
0.7081	Intermediate Similarity	NPD1610	Phase 2
0.7081	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD7585	Approved
0.7076	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6233	Phase 2
0.7065	Intermediate Similarity	NPD5710	Approved
0.7065	Intermediate Similarity	NPD5711	Approved
0.7039	Intermediate Similarity	NPD6386	Approved
0.7039	Intermediate Similarity	NPD6385	Approved
0.7037	Intermediate Similarity	NPD1608	Approved
0.703	Intermediate Similarity	NPD7583	Approved
0.703	Intermediate Similarity	NPD9494	Approved
0.7017	Intermediate Similarity	NPD4288	Approved
0.7016	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD2797	Approved
0.7006	Intermediate Similarity	NPD3268	Approved
0.6994	Remote Similarity	NPD1243	Approved
0.6994	Remote Similarity	NPD6674	Discontinued
0.699	Remote Similarity	NPD6535	Approved
0.699	Remote Similarity	NPD6534	Approved
0.6988	Remote Similarity	NPD6832	Phase 2
0.6982	Remote Similarity	NPD1933	Approved
0.6959	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD4287	Approved
0.6959	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD7667	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD7039	Approved
0.6947	Remote Similarity	NPD7038	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