NPASS Compound

Structure

CID78263 OpenBabel06191715412D 32 35 0 0 1 0 0 0 0 0999 V2000 3.4641 0.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 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 -0.0000 2.0000 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 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 1 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 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 2.5981 -2.5000 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 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 7 1 6 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 6 0 0 0 16 20 1 0 0 0 0 16 27 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 6 0 0 0 18 21 1 0 0 0 0 18 29 1 1 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 32 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	448.1
Volume:	413.147
LogP:	0.828
LogD:	0.34
LogS:	-3.986
# Rotatable Bonds:	4
TPSA:	190.28
# H-Bond Aceptor:	11
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	11

MedChem Properties

QED Drug-Likeness Score:	0.279
Synthetic Accessibility Score:	3.884
Fsp3:	0.286
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.192
MDCK Permeability:	7.920980351627804e-06
Pgp-inhibitor:	0.019
Pgp-substrate:	0.893
Human Intestinal Absorption (HIA):	0.456
20% Bioavailability (F20%):	0.028
30% Bioavailability (F30%):	0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023
Plasma Protein Binding (PPB):	90.82990264892578%
Volume Distribution (VD):	0.967
Pgp-substrate:	10.692124366760254%

ADMET: Metabolism

CYP1A2-inhibitor:	0.264
CYP1A2-substrate:	0.035
CYP2C19-inhibitor:	0.026
CYP2C19-substrate:	0.051
CYP2C9-inhibitor:	0.07
CYP2C9-substrate:	0.577
CYP2D6-inhibitor:	0.306
CYP2D6-substrate:	0.177
CYP3A4-inhibitor:	0.114
CYP3A4-substrate:	0.014

ADMET: Excretion

Clearance (CL):	3.501
Half-life (T1/2):	0.827

ADMET: Toxicity

hERG Blockers:	0.14
Human Hepatotoxicity (H-HT):	0.118
Drug-inuced Liver Injury (DILI):	0.978
AMES Toxicity:	0.803
Rat Oral Acute Toxicity:	0.093
Maximum Recommended Daily Dose:	0.007
Skin Sensitization:	0.716
Carcinogencity:	0.051
Eye Corrosion:	0.003
Eye Irritation:	0.115
Respiratory Toxicity:	0.025

Download Data

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

Natural Product: NPC78263

Natural Product ID:	NPC78263
*Common Name:**	Trifolin
IUPAC Name:	5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms:	Trifolin
Standard InCHIKey:	JPUKWEQWGBDDQB-DTGCRPNFSA-N
Standard InCHI:	InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1
SMILES:	c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL453290
PubChem CID:	5282149
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001111] Flavonoid glycosides [CHEMONTID:0001583] Flavonoid O-glycosides [CHEMONTID:0003531] Flavonoid-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
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.foodchem.2013.08.121]
NPO19975	Pycnandra acuminata	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.phytochem.2007.07.001]
NPO10029	Prunus dulcis	Species	Rosaceae	Eukaryota	n.a.	Antalya and Mugla Provinces, Turkey	200-Aug	DOI[10.1016/j.scienta.2010.10.027]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruit	n.a.	n.a.	DOI[10.1016/S0963-9969(99)00095-2]
NPO29535	Samadera indica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1039/C39770000295]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Leaves (runner plant)	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Roots (mother plant)	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Leaves (mother plant)	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Roots (runner plant)	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruits	Suwon, Korea	2012-Nov	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Leaves	Suwon, Korea		DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Runners	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO210	Uvaria calamistrata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10075755]
NPO16896	Justicia ciliata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10425143]
NPO29234	Aesculus chinensis	Species	Sapindaceae	Eukaryota	seeds	n.a.	n.a.	PMID[10579862]
NPO29027	Khaya grandifoliola	Species	Meliaceae	Eukaryota	n.a.	seed	n.a.	PMID[10661881]
NPO28226	Haliclona nigra	Species	Chalinidae	Eukaryota	n.a.	n.a.	n.a.	PMID[10924173]
NPO7574	Garcinia pyrifera	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10978200]
NPO210	Uvaria calamistrata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11000019]
NPO16896	Justicia ciliata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11087610]
NPO29535	Samadera indica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11429258]
NPO16949	Aster oharai	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12193011]
NPO11248	Tachigalia paniculata	n.a.	n.a.	n.a.	leaves	n.a.	n.a.	PMID[12444671]
NPO5140	Dipteryx odorata	Species	Fabaceae	Eukaryota	seeds	n.a.	n.a.	PMID[12762787]
NPO5140	Dipteryx odorata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12762809]
NPO24476.1	Phellodendron amurense var. wilsonii	Varieties	Rutaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[14510598]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1453178]
NPO29234	Aesculus chinensis	Species	Sapindaceae	Eukaryota	seeds	n.a.	n.a.	PMID[15104496]
NPO10029	Prunus dulcis	Species	Rosaceae	Eukaryota	n.a.	Cork, Ireland	n.a.	PMID[15223592]
NPO9793	Tricholoma saponaceum	Species	Tricholomataceae	Eukaryota	n.a.	fruit body	n.a.	PMID[15256717]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	Whole plant	Songyang County, Zhejiang Province, China	n.a.	PMID[15387644]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[15568772]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15690045]
NPO6412	Echinacea pallida	Species	Asteraceae	Eukaryota	root	n.a.	n.a.	PMID[15921428]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[16180814]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	seeds	Shizuoka prefecture, Japan	n.a.	PMID[16499314]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[16529801]
NPO9444	Chaetomium cochliodes	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16989540]
NPO15741	Embelia ribes	Species	Primulaceae	Eukaryota	n.a.	fruit	n.a.	PMID[17124632]
NPO15741	Embelia ribes	Species	Primulaceae	Eukaryota	n.a.	leaf	n.a.	PMID[17124632]
NPO15741	Embelia ribes	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17125236]
NPO15741	Embelia ribes	Species	Primulaceae	Eukaryota	roots	n.a.	n.a.	PMID[17125236]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17558398]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18068204]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18409045]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18650807]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18791072]
NPO21036	Celaenodendron mexicanum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[19299148]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[19346493]
NPO21757	Selaginella moellendorfii	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19422203]
NPO28094	Consolida oliveriana	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19489596]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[19549143]
NPO22920	Mitrephora diversifolia	Species	Annonaceae	Eukaryota	n.a.	Australian	n.a.	PMID[19591451]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19919095]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[19926279]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2026709]
NPO10682	Cystoseira mediterranea	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2045820]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	root	n.a.	PMID[2092947]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	berry	n.a.	n.a.	PMID[21216145]
NPO17211	Albizia inundata	Species	Fabaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21314099]
NPO17211	Albizia inundata	Species	Fabaceae	Eukaryota	aerial parts	Primavera, Department Patino, Province of Formosa, Argentina (lat. 27S, long. 58W)	1999-AUG	PMID[21314099]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21434603]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	flower	n.a.	PMID[21922925]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[21925888]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[22235948]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[22239548]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[222395484]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	leaves	n.a.	n.a.	PMID[22377672]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[23163760]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23265489]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	flower buds and leaves	Khon Kaen province, Thailand	2010	PMID[23270663]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[23475189]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaves	Bandung, West Java, Indonesia		PMID[23621359]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[23642481]
NPO22594	Solanum incanum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2380724]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[23894595]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	leaves	n.a.	n.a.	PMID[24290061]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[24411940]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	PMID[24453122]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24968750]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25152999]
NPO29234	Aesculus chinensis	Species	Sapindaceae	Eukaryota	seeds	n.a.	n.a.	PMID[25442304]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	stems-leaves	n.a.	n.a.	PMID[26420067]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[26462418]
NPO40038	Astragalus monspessulanus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26558405]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[27914541]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	Flower Buds	n.a.	n.a.	PMID[28345906]
NPO9835	Catalpa ovata	Species	Bignoniaceae	Eukaryota	stem bark	Medicinal Plant Garden, College of Pharmacy, Ewha Womans University	2013-DEC	PMID[28787158]
NPO21757	Selaginella moellendorfii	Species	Selaginellaceae	Eukaryota	Whole Plants	n.a.	n.a.	PMID[29412669]
NPO18996	Tamarix aphylla	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31532650]
NPO9444	Chaetomium cochliodes	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32115958]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32129622]
NPO15511	Fusarium heterosporum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7264681]
NPO29535	Samadera indica	Species	Simaroubaceae	Eukaryota	n.a.	stem	n.a.	PMID[8945767]
NPO21757	Selaginella moellendorfii	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9134745]
NPO9835	Catalpa ovata	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9599262]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO10029	Prunus dulcis	Species	Rosaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Rhizome	n.a.	n.a.	Database[FooDB]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO10029	Prunus dulcis	Species	Rosaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Seed Oil	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10029	Prunus dulcis	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO13087	Pteridium aquilinum	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8416	Picrorhiza kurrooa	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28047	Iris florentina	Species	Tarachodidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5140	Dipteryx odorata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29234	Aesculus chinensis	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20569	Psychotria serpens	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11785	Citrus hassaku	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2551	Plumbagella micrantha	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1613	Cuscuta chinensis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9835	Catalpa ovata	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21757	Selaginella moellendorfii	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15741	Embelia ribes	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22594	Solanum incanum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15036	Rhus lanceolata	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20715	Astragalus cibarius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24476.1	Phellodendron amurense var. wilsonii	Varieties	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8681	Artemisia lactiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22941	Populus ussuriensis	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO633	Mesembryanthemum expansum	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO10029	Prunus dulcis	Species	Rosaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15036	Rhus lanceolata	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28047	Iris florentina	Species	Tarachodidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5457	Dalbergia congestiflora	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10029	Prunus dulcis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9835	Catalpa ovata	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO633	Mesembryanthemum expansum	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29234	Aesculus chinensis	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20569	Psychotria serpens	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20715	Astragalus cibarius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21757	Selaginella moellendorfii	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5140	Dipteryx odorata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8681	Artemisia lactiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22594	Solanum incanum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16799	Glinus lotoides	Species	Molluginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6856.1	Artemisia ludoviciana subsp. mexicana	Subspecies	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22941	Populus ussuriensis	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15741	Embelia ribes	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8416	Picrorhiza kurrooa	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9793	Tricholoma saponaceum	Species	Tricholomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2551	Plumbagella micrantha	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13087	Pteridium aquilinum	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11785	Citrus hassaku	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1613	Cuscuta chinensis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24476.1	Phellodendron amurense var. wilsonii	Varieties	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28047	Iris florentina	Species	Tarachodidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9835	Catalpa ovata	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1613	Cuscuta chinensis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20569	Psychotria serpens	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10861	Dipsacus asper	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8416	Picrorhiza kurrooa	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1613	Cuscuta chinensis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29234	Aesculus chinensis	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16145	Apocynum venetum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11531	Duguetia calycina	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16064	Melochia umbellata	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26095	Hypericum revolutum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15036	Rhus lanceolata	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9793	Tricholoma saponaceum	Species	Tricholomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13520	Craibiodendron yunnanense	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7574	Garcinia pyrifera	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2551	Plumbagella micrantha	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO633	Mesembryanthemum expansum	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5534	Alternaria kikuchiana	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14227	Stanleya pinnata	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19969	Dermocybe canaria	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27659	Tanacetum parthenifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10970	Osmorhiza aristata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18109	Thorecta marginalis	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10682	Cystoseira mediterranea	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22941	Populus ussuriensis	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1461	Larix americana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13121	Crepidiastrum sonchifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22594	Solanum incanum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14256	Acnistus breviflorus	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16182	Desmodium canadense	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16096	Astragalus adsurgens	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8129	Inocybe geophylla	Species	Inocybaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10010	Evernia vulpina	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8343	Centaurea corcubionensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20006	Hovenia trichocarpa	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6412	Echinacea pallida	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18996	Tamarix aphylla	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8389	Ophryosporus floribundus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21757	Selaginella moellendorfii	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28669	Cuscuta australis	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17245	Prumnopitys ferruginoides	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28094	Consolida oliveriana	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18419	Myrtillocactus eichlamii	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7874	Helichrysum lepidissimum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20569	Psychotria serpens	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29535	Samadera indica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20462	Derris floribunda	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6856.1	Artemisia ludoviciana subsp. mexicana	Subspecies	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15553	Barringtonia acutangula	Species	Lecythidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13510	Matthiola bicornis	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4759	Helleborus multifidus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21206	Lobophytum cristagalli	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9835	Catalpa ovata	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12684	Trigonella grandiflora	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22666	Haematococcus lacustris	Species	Haematococcaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2666	Streptomyces cinnamonensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO16799	Glinus lotoides	Species	Molluginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21923	Commiphora abyssinica	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12118	Cleistopholis staudtii	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1189	Aspergillus giganteus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO218	Acer carpinifolium	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5189	Glycine tomentella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23038	Xanthosoma violaceum	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO731	Panax schinseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28047	Iris florentina	Species	Tarachodidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9444	Chaetomium cochliodes	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22709	Senecio umbellatus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13641	Napoleonaea vogelii	Species	Lecythidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12581	Corydalis densiflora	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12602	Leuzea centauroides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22920	Mitrephora diversifolia	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11568	Dendroctonus ponderosae	Species	Curculionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21732	Scilla dracomontana	Species	Hyacinthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17130	Hylotelephium telephium	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18486	Crataegus tanacetifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10444	Dendrophthoe falcata	Species	Loranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15757	Onobrychis grandis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17485	Gordonia dassanayakei	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1695	Monascus pilosus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21036	Celaenodendron mexicanum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO10029	Prunus dulcis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO534	Nassauvia cumingii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8258	Camellia sinensis	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20151	Berberis nummularia	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12411	Eriostemon spicatus	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8527	Holboellia fargesi	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO210	Uvaria calamistrata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27989	Laccaria vinaceoavellanea	Species	Tricholomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8609	Hopea utilis	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19627	Oncoba glauca	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13691	Caenorhabditis elegans	Species	Rhabditidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4960	Garrya elliptica	Species	Garryaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11506	Stipa vaseyi	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15273	Careya australis	Species	Lecythidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20630	Hylocereus ocamponis	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13087	Pteridium aquilinum	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22809	Gnidia involucrata	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10947	Aspilia parvifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13166	Nicotiana undulata	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9016	Aspicilia caesiocinerea	Species	Megasporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16896	Justicia ciliata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11214	Rivina humilis	Species	Petiveriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4213	Dicranopteris linearis	Species	Gleicheniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6914	Plantago atrata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14255	Streptomyces flocculus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO17980	Bugula dentata	Species	Bugulidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21665.1	Mycobacterium avium subsp. paratuberculosis	Subspecies	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO15245	Paenibacillus macerans	Species	Paenibacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO14402	Argemone ochroleuca	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16681	Craibiodendron henryi	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11785	Citrus hassaku	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12971	Payena lucida	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20326	Eucalyptus staigeriana	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14354	Artemisia cina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7887	Schultesia guianensis	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17238	Ipomopsis polycladon	Species	Polemoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22055	Peperomia proctorii	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16177	Mammillaria donatii	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21918	Aconitum heterophylloides	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12001	Saccharomyces pastori	Species	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12946	Onobrychis cyri	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13568	Hypoxylon rubiginosum	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7313	Epirrhoe sperryi	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17834	Tipuana tipu	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12516	Phalaris canariensis	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11642	Dacrydium cupressinum	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5457	Dalbergia congestiflora	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21854	Pterocladiella tenuis	Species	Gelidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27203	Glutamicibacter nicotianae	Species	Micrococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO1776	Attalea excelsa	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8416	Picrorhiza kurrooa	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16949	Aster oharai	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15741	Embelia ribes	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21706	Olearia paniculata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12607	Ircinia dendroides	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15206	Mabea fistulifera	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18805	Tripolium pannonicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12044	Dorstenia barteri	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8681	Artemisia lactiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14521	Oxalis purpurea	Species	Oxalidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18400	Salacia elliptica	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4322	Scabiosa succisa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17211	Albizia inundata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17367	Parmelia subrudecta	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15860	Pyrola nephrophylla	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1281	Schleichera trijuga	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20715	Astragalus cibarius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5140	Dipteryx odorata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24031	Kadsura hainanensis	Species	Schisandraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19975	Pycnandra acuminata	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17076	Scapania crassiretis	Species	Scapaniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16735	Sophora tometosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO940	Vernonia anisochaetoides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6861	Galium dasypodum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10006	Paraburkholderia caryophylli	Species	Burkholderiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO19635	Coreopsis nodosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6958	Pseudaegle trifoliata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO5727	Hymenothrix wislizenii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29234	Aesculus chinensis	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29027	Khaya grandifoliola	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19164	Ustilago zeae	Species	Ustilaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17293	Menegazzia asahinae	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14880	Ephydatia syriaca	Species	Spongillidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15515	Habropetalum dawei	Species	Dioncophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10861	Dipsacus asper	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7998	Senecio paludaffinis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18819	Croton cascarilloides	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11339	Litsea salicifolia	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21164	Veratrum dahuricum	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO716	Greenwayodendron oliveri	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11488	Alstonia muelleriana	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10447	Triclisia subcordata	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12858	Jacaranda chelonia	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11032	Coutarea latifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21542	Vernonia menthaefolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15511	Fusarium heterosporum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7257	Didemnum solidum	Species	Didemnidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10540	Passiflora incarnata	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10919	Salvia cyanescens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18859	Carica pennata	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28226	Haliclona nigra	Species	Chalinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12030	Streptomyces yokosukanensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO6007	Tetragonotheca helianthoides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18150	Agaricus pantherinus	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12828	Dysidea tupha	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11248	Tachigalia paniculata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO16905	Ceratosoma brevicaudatum	Species	Chromodorididae	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
NPO10029	NPC78263	n.a.	Seeds	0.01116	n.a.	n.a.	mg/100g of FW	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	11
Others	8

Activity Type	# Activity
Cell Line	3
Individual Protein	3
Organism	7
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	16.1	%	PMID[460163]
NPT616	Cell Line	MDCK	Canis lupus familiaris	IC50	=	143.3	ug.mL-1	PMID[460164]
NPT1597	Cell Line	J774.2		IC50	=	161320.0	nM	PMID[460166]
NPT276	Individual Protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	IC50	=	260000.0	nM	PMID[460167]
NPT276	Individual Protein	Angiotensin-converting enzyme	Oryctolagus cuniculus	IC50	=	260000.0	nM	PMID[460168]
NPT984	Cell Line	Hepatocyte		Activity	=	191.0	%	PMID[460170]
NPT70	Organism	Respiratory syncytial virus	Respiratory syncytial virus	IC50	=	71.7	ug.mL-1	PMID[460164]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	2.0	n.a.	PMID[460164]
NPT336	Organism	Human parainfluenza virus 3	Human parainfluenza virus 3	IC50	=	53.8	ug.mL-1	PMID[460164]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	2.7	n.a.	PMID[460164]
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	>	300.0	ug.mL-1	PMID[460164]
NPT2	Others	Unspecified		Ratio CC50/IC50	<	0.7	n.a.	PMID[460164]
NPT336	Organism	Human parainfluenza virus 3	Human parainfluenza virus 3	CC50	=	143.3	ug.mL-1	PMID[460164]
NPT742	Organism	Influenza A virus	Influenza A virus	CC50	=	215.0	ug.mL-1	PMID[460164]
NPT1	Others	Radical scavenging activity		Inhibition	=	4.5	%	PMID[460165]
NPT1596	Organism	Leishmania peruviana	Leishmania peruviana	IC50	=	53340.0	nM	PMID[460166]
NPT1208	Organism	Leishmania braziliensis	Leishmania braziliensis	IC50	=	52460.0	nM	PMID[460166]
NPT2	Others	Unspecified		IC50	=	70300.0	nM	PMID[460169]
NPT1	Others	Radical scavenging activity		IC50	>	100000.0	nM	PMID[460169]

☑ 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 NPC78263 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	436
0.1-0.2	1770
0.2-0.3	4320
0.3-0.4	9961
0.4-0.5	8257
0.5-0.6	4444
0.6-0.7	5736
0.7-0.8	4712
0.8-0.85	1891
0.85-0.9	686
0.9-0.95	363
0.95-1	121

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC54802
1.0	High Similarity	NPC135391
1.0	High Similarity	NPC77672
1.0	High Similarity	NPC197304
1.0	High Similarity	NPC133671
0.9933	High Similarity	NPC307938
0.9933	High Similarity	NPC111929
0.9933	High Similarity	NPC41121
0.9933	High Similarity	NPC320283
0.9933	High Similarity	NPC472459
0.9933	High Similarity	NPC203500
0.9933	High Similarity	NPC323593
0.9868	High Similarity	NPC471079
0.9868	High Similarity	NPC304741
0.9868	High Similarity	NPC470405
0.9867	High Similarity	NPC182634
0.9867	High Similarity	NPC108831
0.9803	High Similarity	NPC85707
0.9803	High Similarity	NPC181465
0.9803	High Similarity	NPC48093
0.9803	High Similarity	NPC216496
0.9803	High Similarity	NPC473438
0.9803	High Similarity	NPC64305
0.9803	High Similarity	NPC249281
0.9803	High Similarity	NPC265885
0.9803	High Similarity	NPC163242
0.9803	High Similarity	NPC470125
0.9803	High Similarity	NPC282169
0.9803	High Similarity	NPC129217
0.9803	High Similarity	NPC116458
0.9803	High Similarity	NPC173582
0.9803	High Similarity	NPC139320
0.9803	High Similarity	NPC135846
0.9803	High Similarity	NPC297987
0.9803	High Similarity	NPC224530
0.9803	High Similarity	NPC259957
0.9803	High Similarity	NPC476215
0.9803	High Similarity	NPC246943
0.9803	High Similarity	NPC159579
0.9803	High Similarity	NPC170052
0.9803	High Similarity	NPC276377
0.9803	High Similarity	NPC253788
0.9803	High Similarity	NPC215710
0.9799	High Similarity	NPC83283
0.9799	High Similarity	NPC39360
0.9799	High Similarity	NPC29763
0.9799	High Similarity	NPC143851
0.9799	High Similarity	NPC210003
0.9739	High Similarity	NPC240306
0.9739	High Similarity	NPC27942
0.9739	High Similarity	NPC150164
0.9737	High Similarity	NPC153342
0.9737	High Similarity	NPC187379
0.9737	High Similarity	NPC136761
0.9735	High Similarity	NPC288084
0.9733	High Similarity	NPC95090
0.9733	High Similarity	NPC27408
0.9675	High Similarity	NPC66087
0.9675	High Similarity	NPC278419
0.9675	High Similarity	NPC121703
0.9675	High Similarity	NPC179198
0.9671	High Similarity	NPC104677
0.9613	High Similarity	NPC289667
0.9613	High Similarity	NPC72016
0.9613	High Similarity	NPC19240
0.9613	High Similarity	NPC205824
0.9613	High Similarity	NPC85751
0.9613	High Similarity	NPC129264
0.9613	High Similarity	NPC292929
0.9613	High Similarity	NPC76831
0.961	High Similarity	NPC131745
0.9605	High Similarity	NPC65003
0.9605	High Similarity	NPC156457
0.9605	High Similarity	NPC44931
0.9605	High Similarity	NPC313163
0.9605	High Similarity	NPC473512
0.9605	High Similarity	NPC129827
0.9605	High Similarity	NPC197896
0.9605	High Similarity	NPC60966
0.9605	High Similarity	NPC161749
0.9605	High Similarity	NPC6985
0.9605	High Similarity	NPC258035
0.9605	High Similarity	NPC122809
0.9603	High Similarity	NPC97052
0.9603	High Similarity	NPC72649
0.9603	High Similarity	NPC169248
0.9603	High Similarity	NPC26195
0.9603	High Similarity	NPC39351
0.96	High Similarity	NPC259767
0.96	High Similarity	NPC259182
0.96	High Similarity	NPC88484
0.96	High Similarity	NPC121001
0.9551	High Similarity	NPC12013
0.9551	High Similarity	NPC64425
0.9551	High Similarity	NPC32641
0.9551	High Similarity	NPC256188
0.9551	High Similarity	NPC221342
0.9551	High Similarity	NPC142142
0.9551	High Similarity	NPC11432
0.9551	High Similarity	NPC145038
0.9551	High Similarity	NPC118284
0.9551	High Similarity	NPC281131
0.9551	High Similarity	NPC179950
0.9551	High Similarity	NPC88789
0.9551	High Similarity	NPC276222
0.9551	High Similarity	NPC56077
0.9551	High Similarity	NPC189564
0.9551	High Similarity	NPC274618
0.9551	High Similarity	NPC476470
0.9551	High Similarity	NPC477613
0.9551	High Similarity	NPC253662
0.9551	High Similarity	NPC186816
0.9551	High Similarity	NPC203145
0.9551	High Similarity	NPC308404
0.9548	High Similarity	NPC183672
0.9548	High Similarity	NPC80068
0.9542	High Similarity	NPC22062
0.9542	High Similarity	NPC138811
0.9542	High Similarity	NPC473634
0.9542	High Similarity	NPC73511
0.9539	High Similarity	NPC206378
0.9539	High Similarity	NPC261866
0.9539	High Similarity	NPC170475
0.9536	High Similarity	NPC106625
0.949	High Similarity	NPC52550
0.949	High Similarity	NPC317489
0.949	High Similarity	NPC127546
0.949	High Similarity	NPC223424
0.949	High Similarity	NPC173637
0.949	High Similarity	NPC84362
0.9487	High Similarity	NPC277205
0.9487	High Similarity	NPC55786
0.9487	High Similarity	NPC139060
0.9487	High Similarity	NPC135358
0.9487	High Similarity	NPC240431
0.9487	High Similarity	NPC19388
0.9487	High Similarity	NPC287889
0.9484	High Similarity	NPC259834
0.9481	High Similarity	NPC473623
0.9474	High Similarity	NPC99233
0.9467	High Similarity	NPC191154
0.943	High Similarity	NPC5319
0.943	High Similarity	NPC203050
0.943	High Similarity	NPC223747
0.943	High Similarity	NPC219904
0.943	High Similarity	NPC120099
0.943	High Similarity	NPC225434
0.9427	High Similarity	NPC21100
0.9427	High Similarity	NPC328940
0.9427	High Similarity	NPC197285
0.9427	High Similarity	NPC277174
0.9427	High Similarity	NPC73855
0.9427	High Similarity	NPC113968
0.9427	High Similarity	NPC135599
0.9419	High Similarity	NPC472994
0.9419	High Similarity	NPC270675
0.9419	High Similarity	NPC477628
0.9419	High Similarity	NPC210961
0.9419	High Similarity	NPC47923
0.9419	High Similarity	NPC303913
0.9419	High Similarity	NPC477629
0.9419	High Similarity	NPC101636
0.9419	High Similarity	NPC195685
0.9416	High Similarity	NPC308265
0.9412	High Similarity	NPC295613
0.9412	High Similarity	NPC149368
0.9412	High Similarity	NPC45165
0.9412	High Similarity	NPC473657
0.9412	High Similarity	NPC127406
0.9412	High Similarity	NPC265480
0.9404	High Similarity	NPC134819
0.9371	High Similarity	NPC470712
0.9371	High Similarity	NPC209550
0.9371	High Similarity	NPC155763
0.9371	High Similarity	NPC277532
0.9371	High Similarity	NPC156869
0.9371	High Similarity	NPC116864
0.9371	High Similarity	NPC259896
0.9371	High Similarity	NPC138990
0.9371	High Similarity	NPC235260
0.9371	High Similarity	NPC280642
0.9371	High Similarity	NPC96605
0.9371	High Similarity	NPC29958
0.9371	High Similarity	NPC254855
0.9371	High Similarity	NPC255157
0.9371	High Similarity	NPC175429
0.9371	High Similarity	NPC164704
0.9371	High Similarity	NPC218161
0.9371	High Similarity	NPC136042
0.9371	High Similarity	NPC20505
0.9371	High Similarity	NPC95866
0.9371	High Similarity	NPC67326
0.9371	High Similarity	NPC244776
0.9371	High Similarity	NPC206123
0.9367	High Similarity	NPC92565
0.9367	High Similarity	NPC160156
0.9367	High Similarity	NPC325555
0.9367	High Similarity	NPC265530
0.9367	High Similarity	NPC226304
0.9359	High Similarity	NPC244875

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 NPC78263 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	395
0.1-0.2	926
0.2-0.3	1875
0.3-0.4	2736
0.4-0.5	1861
0.5-0.6	925
0.6-0.7	271
0.7-0.8	118
0.8-0.85	20
0.85-0.9	17
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9605	High Similarity	NPD4381	Clinical (unspecified phase)
0.943	High Similarity	NPD7804	Clinical (unspecified phase)
0.9313	High Similarity	NPD6797	Phase 2
0.9255	High Similarity	NPD7251	Discontinued
0.9198	High Similarity	NPD7808	Phase 3
0.9198	High Similarity	NPD4338	Clinical (unspecified phase)
0.9068	High Similarity	NPD7054	Approved
0.9012	High Similarity	NPD7472	Approved
0.8961	High Similarity	NPD4380	Phase 2
0.8896	High Similarity	NPD7074	Phase 3
0.8889	High Similarity	NPD5403	Approved
0.8889	High Similarity	NPD3818	Discontinued
0.8861	High Similarity	NPD7075	Discontinued
0.8846	High Similarity	NPD6801	Discontinued
0.8758	High Similarity	NPD5401	Approved
0.8693	High Similarity	NPD6799	Approved
0.8671	High Similarity	NPD7096	Clinical (unspecified phase)
0.8667	High Similarity	NPD1550	Clinical (unspecified phase)
0.8667	High Similarity	NPD1552	Clinical (unspecified phase)
0.865	High Similarity	NPD6168	Clinical (unspecified phase)
0.865	High Similarity	NPD6166	Phase 2
0.865	High Similarity	NPD6167	Clinical (unspecified phase)
0.8636	High Similarity	NPD4378	Clinical (unspecified phase)
0.8616	High Similarity	NPD3817	Phase 2
0.8616	High Similarity	NPD5402	Approved
0.8609	High Similarity	NPD1549	Phase 2
0.8491	Intermediate Similarity	NPD1934	Approved
0.8462	Intermediate Similarity	NPD1512	Approved
0.8452	Intermediate Similarity	NPD6559	Discontinued
0.8438	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD6599	Discontinued
0.8333	Intermediate Similarity	NPD3882	Suspended
0.8333	Intermediate Similarity	NPD1511	Approved
0.8323	Intermediate Similarity	NPD2801	Approved
0.8313	Intermediate Similarity	NPD7411	Suspended
0.8289	Intermediate Similarity	NPD1510	Phase 2
0.828	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8272	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD2796	Approved
0.8221	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8107	Intermediate Similarity	NPD3751	Discontinued
0.8084	Intermediate Similarity	NPD3787	Discontinued
0.807	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8026	Intermediate Similarity	NPD1240	Approved
0.7988	Intermediate Similarity	NPD7819	Suspended
0.7922	Intermediate Similarity	NPD1607	Approved
0.7917	Intermediate Similarity	NPD6959	Discontinued
0.7911	Intermediate Similarity	NPD3750	Approved
0.7911	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD7584	Approved
0.7845	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD8312	Approved
0.7829	Intermediate Similarity	NPD8313	Approved
0.7791	Intermediate Similarity	NPD1653	Approved
0.7778	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD8455	Phase 2
0.7771	Intermediate Similarity	NPD1551	Phase 2
0.7751	Intermediate Similarity	NPD5494	Approved
0.7738	Intermediate Similarity	NPD3749	Approved
0.7717	Intermediate Similarity	NPD6776	Approved
0.7717	Intermediate Similarity	NPD6779	Approved
0.7717	Intermediate Similarity	NPD6780	Approved
0.7717	Intermediate Similarity	NPD6781	Approved
0.7717	Intermediate Similarity	NPD6782	Approved
0.7717	Intermediate Similarity	NPD6777	Approved
0.7717	Intermediate Similarity	NPD6778	Approved
0.7688	Intermediate Similarity	NPD7435	Discontinued
0.7688	Intermediate Similarity	NPD4628	Phase 3
0.7679	Intermediate Similarity	NPD7768	Phase 2
0.7673	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD1091	Approved
0.7644	Intermediate Similarity	NPD5844	Phase 1
0.7625	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD3748	Approved
0.7572	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD1465	Phase 2
0.7558	Intermediate Similarity	NPD6232	Discontinued
0.7548	Intermediate Similarity	NPD6798	Discontinued
0.7529	Intermediate Similarity	NPD7473	Discontinued
0.7516	Intermediate Similarity	NPD1933	Approved
0.7515	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD7698	Approved
0.75	Intermediate Similarity	NPD7199	Phase 2
0.75	Intermediate Similarity	NPD6233	Phase 2
0.75	Intermediate Similarity	NPD7697	Approved
0.75	Intermediate Similarity	NPD7696	Phase 3
0.7485	Intermediate Similarity	NPD919	Approved
0.7484	Intermediate Similarity	NPD7033	Discontinued
0.746	Intermediate Similarity	NPD7871	Phase 2
0.746	Intermediate Similarity	NPD7870	Phase 2
0.7452	Intermediate Similarity	NPD1613	Approved
0.7452	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD1203	Approved
0.7448	Intermediate Similarity	NPD7874	Approved
0.7448	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD6534	Approved
0.7446	Intermediate Similarity	NPD6535	Approved
0.7435	Intermediate Similarity	NPD7585	Approved
0.7435	Intermediate Similarity	NPD7701	Phase 2
0.7423	Intermediate Similarity	NPD6190	Approved
0.7419	Intermediate Similarity	NPD6832	Phase 2
0.7417	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD920	Approved
0.7407	Intermediate Similarity	NPD1652	Phase 2
0.7407	Intermediate Similarity	NPD2800	Approved
0.7399	Intermediate Similarity	NPD1247	Approved
0.7396	Intermediate Similarity	NPD8151	Discontinued
0.7394	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD7228	Approved
0.7383	Intermediate Similarity	NPD1548	Phase 1
0.7382	Intermediate Similarity	NPD7583	Approved
0.7378	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD5953	Discontinued
0.7358	Intermediate Similarity	NPD6651	Approved
0.7351	Intermediate Similarity	NPD4360	Phase 2
0.7351	Intermediate Similarity	NPD4363	Phase 3
0.7348	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD7286	Phase 2
0.7329	Intermediate Similarity	NPD2935	Discontinued
0.7326	Intermediate Similarity	NPD7699	Phase 2
0.7326	Intermediate Similarity	NPD7700	Phase 2
0.7325	Intermediate Similarity	NPD2313	Discontinued
0.7321	Intermediate Similarity	NPD7458	Discontinued
0.732	Intermediate Similarity	NPD7801	Approved
0.732	Intermediate Similarity	NPD7783	Phase 2
0.732	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD3926	Phase 2
0.7308	Intermediate Similarity	NPD4908	Phase 1
0.7301	Intermediate Similarity	NPD1243	Approved
0.7296	Intermediate Similarity	NPD5124	Phase 1
0.7296	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD6355	Discontinued
0.7294	Intermediate Similarity	NPD37	Approved
0.729	Intermediate Similarity	NPD2798	Approved
0.7289	Intermediate Similarity	NPD2532	Approved
0.7289	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD2534	Approved
0.7289	Intermediate Similarity	NPD2533	Approved
0.7284	Intermediate Similarity	NPD7266	Discontinued
0.7283	Intermediate Similarity	NPD6234	Discontinued
0.7277	Intermediate Similarity	NPD8320	Phase 1
0.7277	Intermediate Similarity	NPD8319	Approved
0.7273	Intermediate Similarity	NPD3225	Approved
0.7267	Intermediate Similarity	NPD4965	Approved
0.7267	Intermediate Similarity	NPD4967	Phase 2
0.7267	Intermediate Similarity	NPD4966	Approved
0.7263	Intermediate Similarity	NPD6823	Phase 2
0.7233	Intermediate Similarity	NPD943	Approved
0.7229	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD3268	Approved
0.7215	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7213	Intermediate Similarity	NPD8434	Phase 2
0.7197	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD422	Phase 1
0.719	Intermediate Similarity	NPD1610	Phase 2
0.7188	Intermediate Similarity	NPD4340	Discontinued
0.7178	Intermediate Similarity	NPD2344	Approved
0.717	Intermediate Similarity	NPD4062	Phase 3
0.716	Intermediate Similarity	NPD2799	Discontinued
0.7143	Intermediate Similarity	NPD9717	Approved
0.7135	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD8150	Discontinued
0.7118	Intermediate Similarity	NPD3226	Approved
0.7117	Intermediate Similarity	NPD6100	Approved
0.7117	Intermediate Similarity	NPD6099	Approved
0.7115	Intermediate Similarity	NPD2797	Approved
0.7108	Intermediate Similarity	NPD3887	Approved
0.7108	Intermediate Similarity	NPD2354	Approved
0.7093	Intermediate Similarity	NPD6844	Discontinued
0.7081	Intermediate Similarity	NPD230	Phase 1
0.7079	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD3027	Phase 3
0.7033	Intermediate Similarity	NPD7240	Approved
0.7024	Intermediate Similarity	NPD7390	Discontinued
0.7021	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD6212	Phase 3
0.7021	Intermediate Similarity	NPD6213	Phase 3
0.7018	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD4288	Approved
0.7006	Intermediate Similarity	NPD2309	Approved
0.6994	Remote Similarity	NPD7097	Phase 1
0.6988	Remote Similarity	NPD2654	Approved
0.6983	Remote Similarity	NPD2403	Approved
0.6982	Remote Similarity	NPD4662	Approved
0.6982	Remote Similarity	NPD4661	Approved
0.6975	Remote Similarity	NPD447	Suspended
0.6975	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.697	Remote Similarity	NPD2346	Discontinued
0.6951	Remote Similarity	NPD4308	Phase 3
0.6947	Remote Similarity	NPD4361	Phase 2
0.6947	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD6398	Clinical (unspecified phase)

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