NPASS Compound

Structure

CID73855 OpenBabel06191715412D 33 36 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 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 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 11 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 1 1 6 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 19 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 15 2 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 1 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 2 0 0 0 0 17 18 1 0 0 0 0 17 29 1 6 0 0 0 18 21 1 0 0 0 0 18 30 1 6 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 31 1 0 0 0 0 21 33 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	464.1
Volume:	421.937
LogP:	1.137
LogD:	0.144
LogS:	-4.243
# Rotatable Bonds:	3
TPSA:	210.51
# H-Bond Aceptor:	12
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	12

MedChem Properties

QED Drug-Likeness Score:	0.244
Synthetic Accessibility Score:	4.149
Fsp3:	0.286
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.36
MDCK Permeability:	7.632563210790977e-06
Pgp-inhibitor:	0.027
Pgp-substrate:	0.978
Human Intestinal Absorption (HIA):	0.582
20% Bioavailability (F20%):	0.016
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008
Plasma Protein Binding (PPB):	89.61616516113281%
Volume Distribution (VD):	0.876
Pgp-substrate:	14.864483833312988%

ADMET: Metabolism

CYP1A2-inhibitor:	0.33
CYP1A2-substrate:	0.073
CYP2C19-inhibitor:	0.024
CYP2C19-substrate:	0.046
CYP2C9-inhibitor:	0.222
CYP2C9-substrate:	0.261
CYP2D6-inhibitor:	0.086
CYP2D6-substrate:	0.149
CYP3A4-inhibitor:	0.089
CYP3A4-substrate:	0.007

ADMET: Excretion

Clearance (CL):	5.033
Half-life (T1/2):	0.894

ADMET: Toxicity

hERG Blockers:	0.036
Human Hepatotoxicity (H-HT):	0.2
Drug-inuced Liver Injury (DILI):	0.982
AMES Toxicity:	0.738
Rat Oral Acute Toxicity:	0.059
Maximum Recommended Daily Dose:	0.15
Skin Sensitization:	0.943
Carcinogencity:	0.022
Eye Corrosion:	0.003
Eye Irritation:	0.848
Respiratory Toxicity:	0.073

Download Data

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

Natural Product: NPC73855

Natural Product ID:	NPC73855
*Common Name:**	Myricitrin
IUPAC Name:	5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Synonyms:	NSC-19803
Standard InCHIKey:	DCYOADKBABEMIQ-OWMUPTOHSA-N
Standard InCHI:	InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
SMILES:	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)Oc1c(=O)c2c(cc(cc2oc1c1cc(c(c(c1)O)O)O)O)O)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL522983
PubChem CID:	5281673
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
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	Fruit	n.a.	n.a.	DOI[10.1016/S0963-9969(99)00095-2]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	whole plant	n.a.	DOI[10.1016/S1572-557X(05)02007-6]
NPO16098	Boronia pinnata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11076549]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12088434]
NPO15866	Goniothalamus amuyon	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713398]
NPO7485	Nymphaea odorata	Species	Nymphaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713413]
NPO2449	Alangium grisolleoides	Species	Cornaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16124751]
NPO14224	Haloxylon recurvum	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16274989]
NPO22423	Microtropis fokienensis	Species	Celastraceae	Eukaryota	stem	n.a.	n.a.	PMID[16643054]
NPO14224	Haloxylon recurvum	Species	Chenopodiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[16651755]
NPO22423	Microtropis fokienensis	Species	Celastraceae	Eukaryota	leaves	n.a.	n.a.	PMID[17125218]
NPO22423	Microtropis fokienensis	Species	Celastraceae	Eukaryota	n.a.	root	n.a.	PMID[17315960]
NPO22423	Microtropis fokienensis	Species	Celastraceae	Eukaryota	roots	n.a.	n.a.	PMID[17315960]
NPO22142	Hippocratea excelsa	Species	n.a.	n.a.	n.a.	root	n.a.	PMID[17385912]
NPO22142	Hippocratea excelsa	Species	n.a.	n.a.	root bark	n.a.	n.a.	PMID[17385912]
NPO138	Daphniphyllum paxianum	Species	Daphniphyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17887722]
NPO15866	Goniothalamus amuyon	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1791473]
NPO12631	Corylus avellana	Species	Betulaceae	Eukaryota	Shells; Leaves	n.a.	n.a.	PMID[18163585]
NPO22423	Microtropis fokienensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18590313]
NPO22791	Astraeus pteridis	Species	Astraeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19067555]
NPO21036	Celaenodendron mexicanum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[19299148]
NPO1894	Amyris texana	Species	Rutaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[20695429]
NPO6364	Pongamiopsis pervilleana	Species	Fabaceae	Eukaryota	n.a.	Madagascar Dry Forest	n.a.	PMID[20804165]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20815207]
NPO29759	Myrica cerifera	Species	Myricaceae	Eukaryota	n.a.	root	n.a.	PMID[21141876]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[21319773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	leaf	n.a.	PMID[21319773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	bark	n.a.	PMID[21319773]
NPO28125	Ephedra equisetina	Species	Ephedraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21465337]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	n.a.	fruit	n.a.	PMID[21648406]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21707257]
NPO9164	Catunaregam spinosa	Species	Rubiaceae	Eukaryota	stem bark	n.a.	n.a.	PMID[21861991]
NPO10149	Lespedeza bicolor	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[21911291]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	leaf	n.a.	PMID[22207282]
NPO1346	Nerine bowdenii	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22312717]
NPO22142	Hippocratea excelsa	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[2292687]
NPO7890	Cleistanthus indochinensis	Species	Phyllanthaceae	Eukaryota	fruits	n.a.	n.a.	PMID[22938151]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[23806866]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	Konya, Turkey	2007-APR	PMID[24901948]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	root bark	University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic	2011-APR	PMID[24901948]
NPO12631	Corylus avellana	Species	Betulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25420236]
NPO7986	Austrocedrus chilensis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25420758]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	leaves	Chungbuk, Korea	n.a.	PMID[25935644]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[25981820]
NPO12631	Corylus avellana	Species	Betulaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[26606246]
NPO11877	Penicillium herquei	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26848504]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	latex	n.a.	PMID[27294120]
NPO41077	Xanthoceras sorbifolia Bunge	Strain	Sapindaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[27623545]
NPO23736	Myrsine africana	Species	Primulaceae	Eukaryota	root	n.a.	n.a.	PMID[2778455]
NPO17083	Atraphaxis frutescens	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28006914]
NPO12631	Corylus avellana	Species	Betulaceae	Eukaryota	Green Leafy Covers	n.a.	n.a.	PMID[28520428]
NPO8752	Xylaria cubensis	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28802670]
NPO23736	Myrsine africana	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29300477]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	Root barks	n.a.	n.a.	PMID[3097265]
NPO10149	Lespedeza bicolor	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31675225]
NPO26277	Euphorbia hirta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32141299]
NPO1831	Pseudodistoma arborescens	Species	Pseudodistomidae	Eukaryota	n.a.	n.a.	n.a.	PMID[8450325]
NPO11877	Penicillium herquei	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8609085]
NPO23736	Myrsine africana	Species	Primulaceae	Eukaryota	n.a.	fruit	n.a.	Database[Article]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	Fruit Juice	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO12631	Corylus avellana	Species	Betulaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO22782	Lens culinaris	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO22782	Lens culinaris	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO12631	Corylus avellana	Species	Betulaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4594	Vitellaria paradoxa	Species	Sapotaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4969	Sesbania bispinosa	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO22782	Lens culinaris	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO22782	Lens culinaris	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4594	Vitellaria paradoxa	Species	Sapotaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Essential Oil	n.a.	n.a.	Database[FooDB]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO22782	Lens culinaris	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8127	Veronica arvensis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5054	Limonium gmelinii	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9153	Sorbaria sorbifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11771	Strophanthus kombe	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10149	Lespedeza bicolor	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28125	Ephedra equisetina	Species	Ephedraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23736	Myrsine africana	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14048	Cryptotaenia japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20715	Astragalus cibarius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26277	Euphorbia hirta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4702	Trichosanthes rosthornii	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24652	Toxicodendron succedaneum	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15866	Goniothalamus amuyon	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22782	Lens culinaris	Species	Fabaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO15319	Glochidion sphaerogynum	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10149	Lespedeza bicolor	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8127	Veronica arvensis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20715	Astragalus cibarius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11771	Strophanthus kombe	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28125	Ephedra equisetina	Species	Ephedraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14048	Cryptotaenia japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22782	Lens culinaris	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24652	Toxicodendron succedaneum	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26277	Euphorbia hirta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6622	Artemisia klotzchiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25716	Persicaria orientalis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11018	Acanthospermum glabratum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5054	Limonium gmelinii	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23736	Myrsine africana	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15866	Goniothalamus amuyon	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4702	Trichosanthes rosthornii	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5637	Globularia davisiana	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28816	Capnoides sempervirens	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9153	Sorbaria sorbifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24652	Toxicodendron succedaneum	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11771	Strophanthus kombe	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4702	Trichosanthes rosthornii	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5054	Limonium gmelinii	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28125	Ephedra equisetina	Species	Ephedraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10149	Lespedeza bicolor	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14048	Cryptotaenia japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9153	Sorbaria sorbifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25716	Persicaria orientalis	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26277	Euphorbia hirta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4702	Trichosanthes rosthornii	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28125	Ephedra equisetina	Species	Ephedraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14564	Oophaga pumilio	Species	Dendrobatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4594	Vitellaria paradoxa	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17130	Hylotelephium telephium	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5054	Limonium gmelinii	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23879	Serratula inermis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1580	Heliotropium ternatum	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11018	Acanthospermum glabratum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14939	Piptocarpha oblonga	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23954	Tridachia crispata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO15866	Goniothalamus amuyon	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21255	Hymenoxys insignis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22423	Microtropis fokienensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23663	Psoroma pallidum	Species	Pannariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28033	Trididemnum cyclops	Species	Didemnidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9697	Araliopsis soyauxii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO9252	Adina sessilifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24327	Machilus macrantha	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27769	Annona ambotay	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24376	Macrothele gigas	Species	Hexathelidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21542	Vernonia menthaefolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21956	Alyxia reinwardtii	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8679	Streptomyces sparsogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO2484	Litsea triflora	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]
NPO11877	Penicillium herquei	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15005	Sargassum muticum	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7890	Cleistanthus indochinensis	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6569	Ranunculus fluitans	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12861	Holomelina lamae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO7485	Nymphaea odorata	Species	Nymphaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12987	Rhododendron farrerae	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22142	Hippocratea excelsa	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO18859	Carica pennata	Species	Caricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18054	Curvularia coicis	Species	Pleosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1894	Amyris texana	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28630	Myrocarpus frondosus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25848	Oscillochloris trichoides	Species	Oscillochloridaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO16866	Rhododendron luteum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12631	Corylus avellana	Species	Betulaceae	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]
NPO1458	Burkholderia gladioli	Species	Burkholderiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO1831	Pseudodistoma arborescens	Species	Pseudodistomidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23736	Myrsine africana	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6845	Mimusops caffra	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9164	Catunaregam spinosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4702	Trichosanthes rosthornii	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23494	Centaurea linifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6667	Zephyranthes sulphurea	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5637	Globularia davisiana	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7398	Zanthoxylum fagara	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO138	Daphniphyllum paxianum	Species	Daphniphyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24652	Toxicodendron succedaneum	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17282	Pinguicula vulgaris	Species	Lentibulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17083	Atraphaxis frutescens	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28687	Cladosiphon decipiens	Species	Chordariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20604	Cneoridium dumosum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21918	Aconitum heterophylloides	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO164	Senecio carthamoides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11657	Angelica lucida	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18373	Chromodoris lochi	Species	Chromodorididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4969	Sesbania bispinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1346	Nerine bowdenii	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16720	Gardenia turgida	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9153	Sorbaria sorbifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14048	Cryptotaenia japonica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14224	Haloxylon recurvum	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15319	Glochidion sphaerogynum	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22782	Lens culinaris	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8127	Veronica arvensis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20994	Cryptocarya alba	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13472	Cotula cinerea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8752	Xylaria cubensis	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26277	Euphorbia hirta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13326	Micarea austroternaria	Species	Micareaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3347	Vaccinium corymbosum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11823	Marine actinobacterium	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO28816	Capnoides sempervirens	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1332	Inula salicifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19969	Dermocybe canaria	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12887	Brevibacterium linens	Species	Brevibacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO1697	Bitis gabonica	Species	Viperidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3788	Bunias orientalis	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1118	Elymus repens	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5735	Solidago serotina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16729	Annella reticulata	Species	Subergorgiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18208	Streptomyces thermoviolaceus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO20715	Astragalus cibarius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4375	Rhododendron ellipticum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16098	Boronia pinnata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28125	Ephedra equisetina	Species	Ephedraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28349	Eria pubescens	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26958	Uvaria griffithii	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22791	Astraeus pteridis	Species	Astraeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11771	Strophanthus kombe	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20659	Aplysia parvula	Species	Aplysiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8323	Ilex lepta	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2449	Alangium grisolleoides	Species	Cornaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6622	Artemisia klotzchiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10149	Lespedeza bicolor	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6364	Pongamiopsis pervilleana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12835	Cyrtomium falcatum	Species	Dryopteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21958	Stereospermum cylindricum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11444	Arum alpinum	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21904	Tarenaya spinosa	Species	Cleomaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3995	Limonium sinense	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28084	Aspergillus panamensis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7986	Austrocedrus chilensis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12101	Ajuga genevensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11934	Castanea vesca	Species	Fagaceae	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
NPO3347	NPC73855	n.a.	Fruits	1.035	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO22782	NPC73855	n.a.	Seeds	0.57	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
AC50	2
EC50	3
ED50	1
IC50	13
MIC	13
Others	14
Potency	43

Activity Type	# Activity
Cell Line	2
Individual Protein	44
NON-MOLECULAR	5
Organism	20
Others	13
Protein-Protein Interaction	2
SINGLE PROTEIN	1
Tissue	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	ED50	=	8.3	ug ml-1	PMID[515964]
NPT3835	Individual Protein	Mannose-6-phosphate isomerase	Homo sapiens	IC50	=	30965.0	nM	PMID[515965]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	28183.8	nM	PMID[515965]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	2238.7	nM	PMID[515965]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	891.3	nM	PMID[515965]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PMID[515965]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PMID[515965]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	56234.1	nM	PMID[515966]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	31622.8	nM	PMID[515965]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	3548.1	nM	PMID[515965]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	5000.0	nM	PMID[515965]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	15811.4	nM	PMID[515966]
NPT60	Individual Protein	Lysosomal alpha-glucosidase	Homo sapiens	Potency	=	3162.3	nM	PMID[515965]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	10000.0	nM	PMID[515965]
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[515965]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[515965]
NPT63	Individual Protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[515965]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[515965]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	1683.4	nM	PMID[515966]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[515965]
NPT1356	Individual Protein	Protein disulfide-isomerase	Homo sapiens	AC50	=	9800.0	nM	PMID[515965]
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[515965]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[515965]
NPT1356	Individual Protein	Protein disulfide-isomerase	Homo sapiens	AC50	n.a.	9800.0	nM	PMID[515965]
NPT1853	Individual Protein	Putative uncharacterized protein	Trypanosoma brucei brucei (strain 927/4 GUTat10.1)	Potency	n.a.	50118.7	nM	PMID[515965]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	23109.3	nM	PMID[515965]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[515965]
NPT2677	Individual Protein	Receptor-type tyrosine-protein phosphatase beta	Homo sapiens	Kis	>	125.7	uM	PMID[515968]
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[515965]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[515965]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[515966]
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[515965]
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	320000.0	nM	PMID[515972]
NPT43	Individual Protein	Tyrosinase	Agaricus bisporus	IC50	=	120000.0	nM	PMID[515972]
NPT1970	Cell Line	THP-1	Homo sapiens	Inhibition	=	19.46	%	PMID[515976]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	25118.9	nM	PMID[515965]
NPT795	Individual Protein	Zinc finger protein mex-5	Caenorhabditis elegans	EC50	=	14047.0	nM	PMID[515965]
NPT2	Others	Unspecified		EC50	>	110000.0	nM	PMID[515965]
NPT797	Individual Protein	Cytoplasmic zinc-finger protein	Caenorhabditis elegans	EC50	=	15805.0	nM	PMID[515965]
NPT2	Others	Unspecified		Potency	n.a.	25929.0	nM	PMID[515965]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[515966]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	28183.8	nM	PMID[515965]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	3696.4	nM	PMID[515965]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[515965]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	2238.7	nM	PMID[515965]
NPT9	Individual Protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[515965]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	13115.4	nM	PMID[515965]
NPT2	Others	Unspecified		Potency	n.a.	32642.7	nM	PMID[515965]
NPT2	Others	Unspecified		Potency	n.a.	3981.1	nM	PMID[515965]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[515965]
NPT2	Others	Unspecified		IC50	=	8246.0	nM	PMID[515965]
NPT831	Individual Protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Potency	n.a.	37685.8	nM	PMID[515965]
NPT2	Others	Unspecified		IC50	=	1642.0	nM	PMID[515965]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	3013.1	nM	PMID[515965]
NPT2	Others	Unspecified		Potency	n.a.	25118.9	nM	PMID[515966]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	75193.0	nM	PMID[515965]
NPT22758	SINGLE PROTEIN	RNA-editing ligase 1, mitochondrial	Trypanosoma brucei brucei	IC50	=	51381.0	nM	PMID[515965]
NPT2	Others	Unspecified		IC50	=	837700.0	nM	PMID[515969]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[515970]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	99.48	%	PMID[515970]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	97.88	%	PMID[515970]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	99.35	%	PMID[515970]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	107.43	%	PMID[515970]
NPT35	Others	n.a.		IC50	=	19800.0	nM	PMID[515971]
NPT2	Others	Unspecified		IC50	>	300000.0	nM	PMID[515971]
NPT2	Others	Unspecified		IC50	=	2000000.0	nM	PMID[515971]
NPT35	Others	n.a.		IC50	=	2000.0	nM	PMID[515972]
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Inhibition	=	62.2	%	PMID[515973]
NPT621	Tissue	Plasma	Homo sapiens	Inhibition	=	34.1	%	PMID[515974]
NPT621	Tissue	Plasma	Homo sapiens	Inhibition	=	44.4	%	PMID[515974]
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	9.67	mm	PMID[515974]
NPT314	Organism	Bacillus cereus	Bacillus cereus	IZ	=	0.0	mm	PMID[515974]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	IZ	=	5.0	mm	PMID[515974]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	6.33	mm	PMID[515974]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	>	83.0	ug.mL-1	PMID[515975]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	>	83.0	ug.mL-1	PMID[515975]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	>	83.0	ug.mL-1	PMID[515975]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	83.0	ug.mL-1	PMID[515975]
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	3.9	ug.mL-1	PMID[515975]
NPT2	Others	Unspecified		IC50	=	1800.0	nM	PMID[515977]

☑ 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 NPC73855 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	1848
0.2-0.3	4246
0.3-0.4	9769
0.4-0.5	8340
0.5-0.6	4264
0.6-0.7	5258
0.7-0.8	5204
0.8-0.85	1579
0.85-0.9	1102
0.9-0.95	467
0.95-1	184

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC135599
1.0	High Similarity	NPC277174
1.0	High Similarity	NPC113968
1.0	High Similarity	NPC328940
0.9936	High Similarity	NPC127546
0.9936	High Similarity	NPC52550
0.9936	High Similarity	NPC19388
0.9936	High Similarity	NPC325555
0.9936	High Similarity	NPC226304
0.9936	High Similarity	NPC223424
0.9936	High Similarity	NPC265530
0.9936	High Similarity	NPC84362
0.9936	High Similarity	NPC173637
0.9936	High Similarity	NPC240431
0.9936	High Similarity	NPC317489
0.9936	High Similarity	NPC55786
0.9873	High Similarity	NPC145038
0.9873	High Similarity	NPC88789
0.9873	High Similarity	NPC219904
0.9873	High Similarity	NPC118284
0.9873	High Similarity	NPC120099
0.9873	High Similarity	NPC56077
0.9873	High Similarity	NPC253662
0.9873	High Similarity	NPC203050
0.9873	High Similarity	NPC223747
0.9873	High Similarity	NPC276222
0.9873	High Similarity	NPC308404
0.9873	High Similarity	NPC274618
0.9873	High Similarity	NPC179950
0.9873	High Similarity	NPC281131
0.9873	High Similarity	NPC225434
0.9811	High Similarity	NPC95866
0.9811	High Similarity	NPC244776
0.9811	High Similarity	NPC206123
0.9811	High Similarity	NPC116864
0.9809	High Similarity	NPC277205
0.9808	High Similarity	NPC473043
0.975	High Similarity	NPC471748
0.975	High Similarity	NPC203259
0.975	High Similarity	NPC176740
0.975	High Similarity	NPC190003
0.975	High Similarity	NPC471725
0.975	High Similarity	NPC153755
0.975	High Similarity	NPC175107
0.975	High Similarity	NPC33054
0.975	High Similarity	NPC245452
0.975	High Similarity	NPC155877
0.975	High Similarity	NPC134532
0.9748	High Similarity	NPC52382
0.9748	High Similarity	NPC227508
0.9748	High Similarity	NPC138927
0.9748	High Similarity	NPC270578
0.9747	High Similarity	NPC197285
0.9747	High Similarity	NPC21100
0.9745	High Similarity	NPC222936
0.9745	High Similarity	NPC19709
0.9745	High Similarity	NPC284960
0.9689	High Similarity	NPC101026
0.9689	High Similarity	NPC24043
0.9689	High Similarity	NPC4390
0.9689	High Similarity	NPC21666
0.9689	High Similarity	NPC42773
0.9689	High Similarity	NPC45522
0.9689	High Similarity	NPC169977
0.9688	High Similarity	NPC67105
0.9688	High Similarity	NPC259896
0.9688	High Similarity	NPC235260
0.9688	High Similarity	NPC156869
0.9688	High Similarity	NPC155763
0.9688	High Similarity	NPC20505
0.9688	High Similarity	NPC255157
0.9688	High Similarity	NPC254855
0.9688	High Similarity	NPC136042
0.9688	High Similarity	NPC29958
0.9688	High Similarity	NPC67326
0.9686	High Similarity	NPC92565
0.9686	High Similarity	NPC275454
0.9686	High Similarity	NPC160156
0.9684	High Similarity	NPC311830
0.9684	High Similarity	NPC34531
0.9684	High Similarity	NPC22832
0.9682	High Similarity	NPC189142
0.9682	High Similarity	NPC77660
0.963	High Similarity	NPC294815
0.963	High Similarity	NPC473327
0.963	High Similarity	NPC19108
0.963	High Similarity	NPC220173
0.963	High Similarity	NPC476472
0.963	High Similarity	NPC294629
0.963	High Similarity	NPC16194
0.9627	High Similarity	NPC26230
0.9627	High Similarity	NPC60735
0.9627	High Similarity	NPC476405
0.9627	High Similarity	NPC117260
0.9625	High Similarity	NPC476771
0.9623	High Similarity	NPC210073
0.9623	High Similarity	NPC115674
0.9623	High Similarity	NPC255615
0.9623	High Similarity	NPC67037
0.962	High Similarity	NPC168822
0.962	High Similarity	NPC243930
0.962	High Similarity	NPC270335
0.962	High Similarity	NPC309025
0.962	High Similarity	NPC191306
0.962	High Similarity	NPC88023
0.9571	High Similarity	NPC470949
0.9571	High Similarity	NPC198324
0.9571	High Similarity	NPC202908
0.9571	High Similarity	NPC122467
0.9571	High Similarity	NPC292019
0.9571	High Similarity	NPC65563
0.9571	High Similarity	NPC89127
0.9571	High Similarity	NPC472385
0.9571	High Similarity	NPC14187
0.9571	High Similarity	NPC471669
0.9565	High Similarity	NPC245014
0.9565	High Similarity	NPC285197
0.9565	High Similarity	NPC84265
0.9565	High Similarity	NPC282987
0.9563	High Similarity	NPC149244
0.9563	High Similarity	NPC229729
0.9563	High Similarity	NPC48640
0.9557	High Similarity	NPC300537
0.9557	High Similarity	NPC127782
0.9554	High Similarity	NPC110349
0.9512	High Similarity	NPC258044
0.9512	High Similarity	NPC217520
0.9512	High Similarity	NPC217387
0.9512	High Similarity	NPC196127
0.9512	High Similarity	NPC251417
0.9512	High Similarity	NPC293626
0.9512	High Similarity	NPC267680
0.9512	High Similarity	NPC139571
0.9512	High Similarity	NPC35167
0.9512	High Similarity	NPC168584
0.9512	High Similarity	NPC89052
0.9512	High Similarity	NPC173837
0.9509	High Similarity	NPC49344
0.9509	High Similarity	NPC210094
0.9509	High Similarity	NPC43211
0.9509	High Similarity	NPC34267
0.9509	High Similarity	NPC214621
0.9509	High Similarity	NPC101191
0.9509	High Similarity	NPC264735
0.9509	High Similarity	NPC253685
0.9509	High Similarity	NPC477848
0.9509	High Similarity	NPC115760
0.9509	High Similarity	NPC237435
0.9509	High Similarity	NPC135277
0.9509	High Similarity	NPC223426
0.9509	High Similarity	NPC81042
0.9506	High Similarity	NPC476772
0.9503	High Similarity	NPC45638
0.9503	High Similarity	NPC475942
0.9503	High Similarity	NPC201292
0.9503	High Similarity	NPC58053
0.9503	High Similarity	NPC105025
0.9503	High Similarity	NPC209296
0.9503	High Similarity	NPC186807
0.9503	High Similarity	NPC93337
0.9503	High Similarity	NPC195257
0.9503	High Similarity	NPC226294
0.9503	High Similarity	NPC469931
0.95	High Similarity	NPC254306
0.95	High Similarity	NPC5778
0.95	High Similarity	NPC8856
0.95	High Similarity	NPC236934
0.9497	High Similarity	NPC29830
0.9494	High Similarity	NPC182045
0.949	High Similarity	NPC41121
0.949	High Similarity	NPC472459
0.949	High Similarity	NPC320283
0.949	High Similarity	NPC111929
0.9487	High Similarity	NPC261866
0.9455	High Similarity	NPC470443
0.9455	High Similarity	NPC470444
0.9455	High Similarity	NPC110941
0.9455	High Similarity	NPC241423
0.9455	High Similarity	NPC473571
0.9455	High Similarity	NPC192539
0.9455	High Similarity	NPC473682
0.9455	High Similarity	NPC126784
0.9451	High Similarity	NPC473862
0.9451	High Similarity	NPC144097
0.9451	High Similarity	NPC233994
0.9451	High Similarity	NPC48984
0.9451	High Similarity	NPC211532
0.9451	High Similarity	NPC61904
0.9451	High Similarity	NPC8573
0.9451	High Similarity	NPC219043
0.9451	High Similarity	NPC169733
0.9444	High Similarity	NPC150767
0.9444	High Similarity	NPC224462
0.9444	High Similarity	NPC231194
0.9444	High Similarity	NPC72249
0.9444	High Similarity	NPC78734
0.9444	High Similarity	NPC51326
0.9441	High Similarity	NPC146792
0.9441	High Similarity	NPC477502
0.9441	High Similarity	NPC58716

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 NPC73855 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	403
0.1-0.2	962
0.2-0.3	2043
0.3-0.4	2664
0.4-0.5	1747
0.5-0.6	889
0.6-0.7	279
0.7-0.8	126
0.8-0.85	10
0.85-0.9	17
0.9-0.95	9
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.975	High Similarity	NPD6797	Phase 2
0.9689	High Similarity	NPD7251	Discontinued
0.9509	High Similarity	NPD7808	Phase 3
0.9509	High Similarity	NPD4338	Clinical (unspecified phase)
0.9503	High Similarity	NPD7054	Approved
0.9444	High Similarity	NPD7472	Approved
0.9325	High Similarity	NPD7074	Phase 3
0.9202	High Similarity	NPD3818	Discontinued
0.9182	High Similarity	NPD4381	Clinical (unspecified phase)
0.9146	High Similarity	NPD7804	Clinical (unspecified phase)
0.908	High Similarity	NPD6167	Clinical (unspecified phase)
0.908	High Similarity	NPD6166	Phase 2
0.908	High Similarity	NPD6168	Clinical (unspecified phase)
0.8938	High Similarity	NPD3817	Phase 2
0.8931	High Similarity	NPD1934	Approved
0.8875	High Similarity	NPD2393	Clinical (unspecified phase)
0.879	High Similarity	NPD1512	Approved
0.8765	High Similarity	NPD3882	Suspended
0.8758	High Similarity	NPD2801	Approved
0.8662	High Similarity	NPD1511	Approved
0.865	High Similarity	NPD4868	Clinical (unspecified phase)
0.8598	High Similarity	NPD7075	Discontinued
0.8571	High Similarity	NPD4380	Phase 2
0.848	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD5402	Approved
0.8466	Intermediate Similarity	NPD6801	Discontinued
0.843	Intermediate Similarity	NPD6559	Discontinued
0.8415	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD5403	Approved
0.8375	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD6799	Approved
0.8261	Intermediate Similarity	NPD5401	Approved
0.8165	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8113	Intermediate Similarity	NPD1549	Phase 2
0.8111	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD1653	Approved
0.8092	Intermediate Similarity	NPD3751	Discontinued
0.807	Intermediate Similarity	NPD3787	Discontinued
0.8059	Intermediate Similarity	NPD5494	Approved
0.8036	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6599	Discontinued
0.8012	Intermediate Similarity	NPD6959	Discontinued
0.7987	Intermediate Similarity	NPD2796	Approved
0.7976	Intermediate Similarity	NPD7819	Suspended
0.7976	Intermediate Similarity	NPD1465	Phase 2
0.7964	Intermediate Similarity	NPD7411	Suspended
0.7943	Intermediate Similarity	NPD5844	Phase 1
0.7927	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD1510	Phase 2
0.7919	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD7685	Pre-registration
0.7886	Intermediate Similarity	NPD7228	Approved
0.7861	Intermediate Similarity	NPD6232	Discontinued
0.7831	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD7473	Discontinued
0.7803	Intermediate Similarity	NPD7199	Phase 2
0.7791	Intermediate Similarity	NPD6234	Discontinued
0.7791	Intermediate Similarity	NPD919	Approved
0.7785	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1613	Approved
0.7778	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD6190	Approved
0.7735	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD8313	Approved
0.7722	Intermediate Similarity	NPD8312	Approved
0.7716	Intermediate Similarity	NPD7266	Discontinued
0.7713	Intermediate Similarity	NPD6780	Approved
0.7713	Intermediate Similarity	NPD6781	Approved
0.7713	Intermediate Similarity	NPD6782	Approved
0.7713	Intermediate Similarity	NPD6777	Approved
0.7713	Intermediate Similarity	NPD6776	Approved
0.7713	Intermediate Similarity	NPD6778	Approved
0.7713	Intermediate Similarity	NPD6779	Approved
0.7706	Intermediate Similarity	NPD37	Approved
0.7701	Intermediate Similarity	NPD1247	Approved
0.7684	Intermediate Similarity	NPD7435	Discontinued
0.7683	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD4967	Phase 2
0.7674	Intermediate Similarity	NPD4966	Approved
0.7674	Intermediate Similarity	NPD4965	Approved
0.7673	Intermediate Similarity	NPD1240	Approved
0.767	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7656	Intermediate Similarity	NPD7584	Approved
0.7625	Intermediate Similarity	NPD230	Phase 1
0.7614	Intermediate Similarity	NPD3926	Phase 2
0.7609	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD1607	Approved
0.7577	Intermediate Similarity	NPD8151	Discontinued
0.7576	Intermediate Similarity	NPD3750	Approved
0.7562	Intermediate Similarity	NPD943	Approved
0.7553	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD1933	Approved
0.75	Intermediate Similarity	NPD7696	Phase 3
0.75	Intermediate Similarity	NPD7697	Approved
0.75	Intermediate Similarity	NPD7698	Approved
0.7484	Intermediate Similarity	NPD3027	Phase 3
0.7471	Intermediate Similarity	NPD7768	Phase 2
0.747	Intermediate Similarity	NPD4628	Phase 3
0.7461	Intermediate Similarity	NPD7870	Phase 2
0.7461	Intermediate Similarity	NPD7871	Phase 2
0.7457	Intermediate Similarity	NPD8455	Phase 2
0.7449	Intermediate Similarity	NPD7874	Approved
0.7449	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD6534	Approved
0.7447	Intermediate Similarity	NPD6535	Approved
0.7439	Intermediate Similarity	NPD1551	Phase 2
0.7438	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7701	Phase 2
0.7429	Intermediate Similarity	NPD3749	Approved
0.7418	Intermediate Similarity	NPD7240	Approved
0.7396	Intermediate Similarity	NPD2533	Approved
0.7396	Intermediate Similarity	NPD2532	Approved
0.7396	Intermediate Similarity	NPD2534	Approved
0.7378	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2935	Discontinued
0.733	Intermediate Similarity	NPD7699	Phase 2
0.733	Intermediate Similarity	NPD7700	Phase 2
0.7323	Intermediate Similarity	NPD7783	Phase 2
0.7323	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7323	Intermediate Similarity	NPD7801	Approved
0.7305	Intermediate Similarity	NPD2800	Approved
0.7305	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD447	Suspended
0.7282	Intermediate Similarity	NPD8319	Approved
0.7282	Intermediate Similarity	NPD8320	Phase 1
0.7278	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3748	Approved
0.7268	Intermediate Similarity	NPD6823	Phase 2
0.7259	Intermediate Similarity	NPD7585	Approved
0.7229	Intermediate Similarity	NPD6099	Approved
0.7229	Intermediate Similarity	NPD6100	Approved
0.7222	Intermediate Similarity	NPD6798	Discontinued
0.7219	Intermediate Similarity	NPD8434	Phase 2
0.7219	Intermediate Similarity	NPD8150	Discontinued
0.7209	Intermediate Similarity	NPD920	Approved
0.7208	Intermediate Similarity	NPD7583	Approved
0.7202	Intermediate Similarity	NPD6674	Discontinued
0.7202	Intermediate Similarity	NPD1243	Approved
0.7197	Intermediate Similarity	NPD1091	Approved
0.7193	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD6233	Phase 2
0.7174	Intermediate Similarity	NPD5953	Discontinued
0.7173	Intermediate Similarity	NPD4363	Phase 3
0.7173	Intermediate Similarity	NPD4360	Phase 2
0.7169	Intermediate Similarity	NPD7033	Discontinued
0.7165	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6651	Approved
0.7135	Intermediate Similarity	NPD7390	Discontinued
0.7126	Intermediate Similarity	NPD3226	Approved
0.7126	Intermediate Similarity	NPD7458	Discontinued
0.7113	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD6844	Discontinued
0.7101	Intermediate Similarity	NPD1652	Phase 2
0.7099	Intermediate Similarity	NPD4908	Phase 1
0.7099	Intermediate Similarity	NPD6832	Phase 2
0.7093	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD6355	Discontinued
0.7087	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD2798	Approved
0.7076	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7065	Intermediate Similarity	NPD7286	Phase 2
0.7059	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD9494	Approved
0.7031	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD6212	Phase 3
0.7031	Intermediate Similarity	NPD6213	Phase 3
0.7022	Intermediate Similarity	NPD5353	Approved
0.7019	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD1203	Approved
0.7012	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD2313	Discontinued
0.7	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD2403	Approved
0.6994	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD5124	Phase 1
0.6988	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD2346	Discontinued
0.6982	Remote Similarity	NPD2344	Approved
0.6981	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD5710	Approved
0.6978	Remote Similarity	NPD5711	Approved
0.697	Remote Similarity	NPD7680	Approved
0.6964	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD2799	Discontinued
0.6943	Remote Similarity	NPD1548	Phase 1
0.6937	Remote Similarity	NPD9269	Phase 2
0.6932	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD4060	Phase 1
0.6919	Remote Similarity	NPD2163	Approved
0.6911	Remote Similarity	NPD6841	Approved
0.6911	Remote Similarity	NPD6842	Approved
0.6911	Remote Similarity	NPD6843	Phase 3
0.6909	Remote Similarity	NPD3268	Approved
0.69	Remote Similarity	NPD7211	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