NPASS Compound

Structure

CID198741 OpenBabel06191715582D 36 39 0 0 1 0 0 0 0 0999 V2000 -6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2514 -1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7762 -4.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.6386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -1.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5738 -1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7078 -2.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4398 -1.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5738 -3.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4398 -2.9067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9757 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8417 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 0.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 -3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3059 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.0704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 -2.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7817 -4.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1830 -3.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 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 8 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 22 1 0 0 0 0 9 2 1 1 0 0 0 9 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 1 0 0 0 14 16 1 0 0 0 0 14 27 1 1 0 0 0 15 20 1 0 0 0 0 15 28 1 1 0 0 0 16 21 1 0 0 0 0 16 29 1 6 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 1 0 0 0 18 23 1 0 0 0 0 18 31 1 6 0 0 0 19 9 1 6 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 6 0 0 0 21 34 1 6 0 0 0 22 24 2 3 0 0 0 22 32 1 0 0 0 0 23 35 1 6 0 0 0 23 36 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	513.18
Volume:	475.435
LogP:	-0.433
LogD:	-0.023
LogS:	-1.505
# Rotatable Bonds:	7
TPSA:	207.63
# H-Bond Aceptor:	13
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	13

MedChem Properties

QED Drug-Likeness Score:	0.183
Synthetic Accessibility Score:	4.955
Fsp3:	0.609
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	1
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.312
MDCK Permeability:	1.9189805243513547e-05
Pgp-inhibitor:	0.004
Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.906
20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.234
Plasma Protein Binding (PPB):	52.100830078125%
Volume Distribution (VD):	0.387
Pgp-substrate:	43.52944564819336%

ADMET: Metabolism

CYP1A2-inhibitor:	0.046
CYP1A2-substrate:	0.032
CYP2C19-inhibitor:	0.055
CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.006
CYP2C9-substrate:	0.055
CYP2D6-inhibitor:	0.013
CYP2D6-substrate:	0.106
CYP3A4-inhibitor:	0.038
CYP3A4-substrate:	0.012

ADMET: Excretion

Clearance (CL):	1.111
Half-life (T1/2):	0.766

ADMET: Toxicity

hERG Blockers:	0.07
Human Hepatotoxicity (H-HT):	0.14
Drug-inuced Liver Injury (DILI):	0.748
AMES Toxicity:	0.154
Rat Oral Acute Toxicity:	0.016
Maximum Recommended Daily Dose:	0.002
Skin Sensitization:	0.055
Carcinogencity:	0.029
Eye Corrosion:	0.003
Eye Irritation:	0.01
Respiratory Toxicity:	0.018

Download Data

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

Natural Product: NPC198741

Natural Product ID:	NPC198741
*Common Name:**	(E)-3-{4-[(2S,3S,4S,5R)-3,4-Dihydroxy-5-((S)-1-Hydroxy-Ethyl)-Tetrahydro-Furan-2-Yloxy]-3-Hydroxy-Phenyl}-2-Methyl-N-((3As,4R,5R,6S,7R,7Ar)-4,6,7-Trihydroxy-Hexahydro-Benzo[1,3]Dioxol-5-Yl)-Acrylamide
IUPAC Name:	(E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]oxy-3-hydroxyphenyl]-2-methylprop-2-enamide
Synonyms:
Standard InCHIKey:	STCSTCYFNDYMLS-CXUMOKCHSA-N
Standard InCHI:	InChI=1S/C23H31NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,9,13-21,23,25-31H,7H2,1-2H3,(H,24,32)/b8-5+/t9-,13+,14-,15+,16+,17-,18-,19+,20-,21+,23+/m0/s1
SMILES:	C/C(=Cc1ccc(c(c1)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@H](C)O)O1)O)O)/C(=N[C@@H]1[C@@H]([C@H]([C@@H]2[C@H]([C@@H]1O)OCO2)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL318497
PubChem CID:	44331810
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0002105] Glycosyl compounds [CHEMONTID:0004165] Phenolic 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
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10344559]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10344578]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10348041]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10604756]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10695669]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10724004]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10994816]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11099231]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11132958]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11374972]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11473415]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14738393]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	Australian	n.a.	PMID[15497950]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15813185]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15844966]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15974616]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16180833]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1666120]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16724845]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16830891]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[16872146]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17125235]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17315965]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17551212]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17608531]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17844998]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17887721]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17917237]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18044841]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	Indonesian	n.a.	PMID[18081255]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18081255]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18205372]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	Northwest Territories, Canada	1995	PMID[18327911]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18327911]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18666798]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18776684]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19007176]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19129624]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19191549]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19856955]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19883065]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20092333]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20545334]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20836523]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21028889]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21028891]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[21090727]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21314175]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[21639131]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21728289]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	latex	n.a.	PMID[21751787]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21807523]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21873059]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	latex	n.a.	PMID[21879726]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[22145663]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22574670]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22583058]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22591466]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22758660]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22775474]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23387796]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23662937]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24592993]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24754815]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24878306]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[24964393]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25211234]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25455147]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25495422]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25537064]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25918793]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25934225]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26035239]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26465675]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26798949]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26905826]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[31013087]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[31298537]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[31894983]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[32298122]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8501018]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[8784423]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8931733]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[8982334]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9031666]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9031676]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9066767]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9066768]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9186568]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9531983]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	mycelium	n.a.	PMID[9711246]

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

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

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

Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2622	Organism	Brachyspira hyodysenteriae	Brachyspira hyodysenteriae	MIC	=	3.13	ug.mL-1	PMID[555875]
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	6.25	ug.mL-1	PMID[555875]

☑ 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 NPC198741 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	295
0.1-0.2	1408
0.2-0.3	5864
0.3-0.4	11395
0.4-0.5	8019
0.5-0.6	10628
0.6-0.7	4469
0.7-0.8	605
0.8-0.85	12
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9217	High Similarity	NPC34780
0.848	Intermediate Similarity	NPC474607
0.843	Intermediate Similarity	NPC474650
0.8412	Intermediate Similarity	NPC115343
0.8412	Intermediate Similarity	NPC1291
0.8383	Intermediate Similarity	NPC304846
0.8373	Intermediate Similarity	NPC54125
0.8373	Intermediate Similarity	NPC89199
0.8314	Intermediate Similarity	NPC475794
0.8294	Intermediate Similarity	NPC289743
0.8294	Intermediate Similarity	NPC110374
0.8182	Intermediate Similarity	NPC475919
0.8182	Intermediate Similarity	NPC474661
0.8024	Intermediate Similarity	NPC69360
0.8012	Intermediate Similarity	NPC182257
0.7965	Intermediate Similarity	NPC474953
0.7935	Intermediate Similarity	NPC252833
0.7914	Intermediate Similarity	NPC470935
0.7914	Intermediate Similarity	NPC471032
0.7901	Intermediate Similarity	NPC18979
0.7901	Intermediate Similarity	NPC279298
0.7901	Intermediate Similarity	NPC22150
0.7901	Intermediate Similarity	NPC38041
0.7885	Intermediate Similarity	NPC25821
0.7885	Intermediate Similarity	NPC6836
0.7879	Intermediate Similarity	NPC474560
0.7862	Intermediate Similarity	NPC212770
0.7862	Intermediate Similarity	NPC98777
0.7857	Intermediate Similarity	NPC248355
0.7857	Intermediate Similarity	NPC307110
0.7857	Intermediate Similarity	NPC470706
0.7853	Intermediate Similarity	NPC115144
0.7853	Intermediate Similarity	NPC112861
0.7853	Intermediate Similarity	NPC277857
0.7848	Intermediate Similarity	NPC160607
0.7848	Intermediate Similarity	NPC14600
0.7848	Intermediate Similarity	NPC204848
0.7848	Intermediate Similarity	NPC41473
0.7848	Intermediate Similarity	NPC254610
0.7848	Intermediate Similarity	NPC312770
0.7834	Intermediate Similarity	NPC470881
0.7826	Intermediate Similarity	NPC63628
0.7826	Intermediate Similarity	NPC178466
0.7819	Intermediate Similarity	NPC475768
0.7818	Intermediate Similarity	NPC51328
0.7818	Intermediate Similarity	NPC286235
0.7818	Intermediate Similarity	NPC55158
0.7799	Intermediate Similarity	NPC470413
0.7799	Intermediate Similarity	NPC195196
0.7799	Intermediate Similarity	NPC59324
0.7799	Intermediate Similarity	NPC299583
0.7799	Intermediate Similarity	NPC138738
0.7799	Intermediate Similarity	NPC65530
0.7792	Intermediate Similarity	NPC302378
0.7791	Intermediate Similarity	NPC469586
0.7778	Intermediate Similarity	NPC477898
0.7778	Intermediate Similarity	NPC46092
0.7778	Intermediate Similarity	NPC185307
0.7778	Intermediate Similarity	NPC470950
0.7771	Intermediate Similarity	NPC49074
0.7771	Intermediate Similarity	NPC132895
0.7758	Intermediate Similarity	NPC130449
0.7758	Intermediate Similarity	NPC248132
0.7756	Intermediate Similarity	NPC65942
0.7756	Intermediate Similarity	NPC248307
0.775	Intermediate Similarity	NPC477837
0.775	Intermediate Similarity	NPC477838
0.7746	Intermediate Similarity	NPC252960
0.7742	Intermediate Similarity	NPC166040
0.7736	Intermediate Similarity	NPC242028
0.7736	Intermediate Similarity	NPC172818
0.7736	Intermediate Similarity	NPC203230
0.7736	Intermediate Similarity	NPC25695
0.773	Intermediate Similarity	NPC283995
0.773	Intermediate Similarity	NPC470235
0.773	Intermediate Similarity	NPC129417
0.773	Intermediate Similarity	NPC84181
0.7716	Intermediate Similarity	NPC469559
0.7716	Intermediate Similarity	NPC189115
0.7716	Intermediate Similarity	NPC476356
0.7716	Intermediate Similarity	NPC475084
0.7716	Intermediate Similarity	NPC246947
0.7707	Intermediate Similarity	NPC162093
0.7697	Intermediate Similarity	NPC39657
0.7692	Intermediate Similarity	NPC80600
0.7692	Intermediate Similarity	NPC472024
0.7688	Intermediate Similarity	NPC296898
0.7688	Intermediate Similarity	NPC477798
0.7688	Intermediate Similarity	NPC477797
0.7677	Intermediate Similarity	NPC469977
0.7673	Intermediate Similarity	NPC142547
0.7673	Intermediate Similarity	NPC184938
0.7673	Intermediate Similarity	NPC101624
0.7673	Intermediate Similarity	NPC135777
0.7669	Intermediate Similarity	NPC252169
0.7665	Intermediate Similarity	NPC475224
0.7665	Intermediate Similarity	NPC98624
0.7654	Intermediate Similarity	NPC469661
0.7654	Intermediate Similarity	NPC472711
0.7651	Intermediate Similarity	NPC114659
0.7651	Intermediate Similarity	NPC139699
0.764	Intermediate Similarity	NPC226005
0.764	Intermediate Similarity	NPC88640
0.764	Intermediate Similarity	NPC100389
0.764	Intermediate Similarity	NPC123526
0.764	Intermediate Similarity	NPC193666
0.7628	Intermediate Similarity	NPC26653
0.7628	Intermediate Similarity	NPC270849
0.7627	Intermediate Similarity	NPC187678
0.7625	Intermediate Similarity	NPC164857
0.7625	Intermediate Similarity	NPC177035
0.7625	Intermediate Similarity	NPC52277
0.7625	Intermediate Similarity	NPC199459
0.7622	Intermediate Similarity	NPC25292
0.7622	Intermediate Similarity	NPC473045
0.7614	Intermediate Similarity	NPC477115
0.761	Intermediate Similarity	NPC107478
0.761	Intermediate Similarity	NPC35731
0.761	Intermediate Similarity	NPC187194
0.761	Intermediate Similarity	NPC251981
0.761	Intermediate Similarity	NPC13745
0.761	Intermediate Similarity	NPC48863
0.7607	Intermediate Similarity	NPC157816
0.7607	Intermediate Similarity	NPC302506
0.7607	Intermediate Similarity	NPC253878
0.7595	Intermediate Similarity	NPC299144
0.7595	Intermediate Similarity	NPC470270
0.7593	Intermediate Similarity	NPC177868
0.7593	Intermediate Similarity	NPC226547
0.7593	Intermediate Similarity	NPC195814
0.7593	Intermediate Similarity	NPC106944
0.759	Intermediate Similarity	NPC15956
0.759	Intermediate Similarity	NPC275284
0.759	Intermediate Similarity	NPC114505
0.759	Intermediate Similarity	NPC213074
0.759	Intermediate Similarity	NPC193473
0.759	Intermediate Similarity	NPC227902
0.759	Intermediate Similarity	NPC224674
0.759	Intermediate Similarity	NPC31325
0.7586	Intermediate Similarity	NPC90984
0.7578	Intermediate Similarity	NPC36434
0.7576	Intermediate Similarity	NPC475096
0.7572	Intermediate Similarity	NPC218614
0.7562	Intermediate Similarity	NPC470236
0.7561	Intermediate Similarity	NPC298317
0.7561	Intermediate Similarity	NPC185071
0.7561	Intermediate Similarity	NPC12728
0.7561	Intermediate Similarity	NPC473044
0.7561	Intermediate Similarity	NPC478239
0.7561	Intermediate Similarity	NPC255566
0.7548	Intermediate Similarity	NPC251466
0.7547	Intermediate Similarity	NPC294166
0.7547	Intermediate Similarity	NPC169973
0.7547	Intermediate Similarity	NPC115022
0.7547	Intermediate Similarity	NPC69513
0.7547	Intermediate Similarity	NPC215833
0.7546	Intermediate Similarity	NPC471414
0.7545	Intermediate Similarity	NPC304048
0.7545	Intermediate Similarity	NPC226153
0.7545	Intermediate Similarity	NPC478237
0.7545	Intermediate Similarity	NPC175976
0.7545	Intermediate Similarity	NPC301961
0.7545	Intermediate Similarity	NPC166584
0.7543	Intermediate Similarity	NPC100566
0.7542	Intermediate Similarity	NPC15919
0.7532	Intermediate Similarity	NPC166168
0.7532	Intermediate Similarity	NPC9912
0.7532	Intermediate Similarity	NPC214869
0.7531	Intermediate Similarity	NPC77572
0.7531	Intermediate Similarity	NPC298821
0.7531	Intermediate Similarity	NPC156376
0.753	Intermediate Similarity	NPC212890
0.753	Intermediate Similarity	NPC476743
0.753	Intermediate Similarity	NPC276753
0.753	Intermediate Similarity	NPC99515
0.753	Intermediate Similarity	NPC190714
0.753	Intermediate Similarity	NPC205796
0.753	Intermediate Similarity	NPC125755
0.7528	Intermediate Similarity	NPC49353
0.7516	Intermediate Similarity	NPC470633
0.7516	Intermediate Similarity	NPC186418
0.7516	Intermediate Similarity	NPC195749
0.7516	Intermediate Similarity	NPC35961
0.7516	Intermediate Similarity	NPC37468
0.7516	Intermediate Similarity	NPC157554
0.7516	Intermediate Similarity	NPC104167
0.7516	Intermediate Similarity	NPC228769
0.7516	Intermediate Similarity	NPC52029
0.7515	Intermediate Similarity	NPC118385
0.7515	Intermediate Similarity	NPC473046
0.7515	Intermediate Similarity	NPC313414
0.7515	Intermediate Similarity	NPC187774
0.7515	Intermediate Similarity	NPC179521
0.7515	Intermediate Similarity	NPC472712
0.7515	Intermediate Similarity	NPC110063
0.7515	Intermediate Similarity	NPC472713
0.7515	Intermediate Similarity	NPC297342
0.7514	Intermediate Similarity	NPC225597
0.7514	Intermediate Similarity	NPC470739
0.7514	Intermediate Similarity	NPC179250

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 NPC198741 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	171
0.1-0.2	619
0.2-0.3	1393
0.3-0.4	2864
0.4-0.5	2323
0.5-0.6	1370
0.6-0.7	388
0.7-0.8	21
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8198	Intermediate Similarity	NPD7007	Discovery
0.7904	Intermediate Similarity	NPD2977	Approved
0.7904	Intermediate Similarity	NPD5773	Approved
0.7904	Intermediate Similarity	NPD5772	Approved
0.7904	Intermediate Similarity	NPD2978	Approved
0.7765	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD4236	Phase 3
0.7654	Intermediate Similarity	NPD4237	Approved
0.7636	Intermediate Similarity	NPD4123	Phase 3
0.7619	Intermediate Similarity	NPD4675	Approved
0.7619	Intermediate Similarity	NPD4678	Approved
0.759	Intermediate Similarity	NPD7526	Approved
0.759	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD52	Approved
0.7582	Intermediate Similarity	NPD7243	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD1375	Discontinued
0.7456	Intermediate Similarity	NPD4005	Discontinued
0.7407	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD7906	Approved
0.7362	Intermediate Similarity	NPD2161	Phase 2
0.7358	Intermediate Similarity	NPD3144	Approved
0.7358	Intermediate Similarity	NPD3145	Approved
0.7337	Intermediate Similarity	NPD4663	Approved
0.7312	Intermediate Similarity	NPD2674	Phase 3
0.7297	Intermediate Similarity	NPD6843	Phase 3
0.7297	Intermediate Similarity	NPD6841	Approved
0.7297	Intermediate Similarity	NPD6842	Approved
0.7235	Intermediate Similarity	NPD2122	Discontinued
0.7219	Intermediate Similarity	NPD4739	Approved
0.7193	Intermediate Similarity	NPD1653	Approved
0.7188	Intermediate Similarity	NPD3027	Phase 3
0.7186	Intermediate Similarity	NPD6331	Phase 2
0.7174	Intermediate Similarity	NPD4578	Approved
0.7174	Intermediate Similarity	NPD4577	Approved
0.7126	Intermediate Similarity	NPD3060	Approved
0.7126	Intermediate Similarity	NPD4162	Approved
0.7111	Intermediate Similarity	NPD2489	Approved
0.7111	Intermediate Similarity	NPD27	Approved
0.7093	Intermediate Similarity	NPD3687	Approved
0.7093	Intermediate Similarity	NPD3686	Approved
0.7086	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD7089	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD7153	Discontinued
0.7062	Intermediate Similarity	NPD5604	Discontinued
0.7059	Intermediate Similarity	NPD4357	Discontinued
0.7056	Intermediate Similarity	NPD2969	Approved
0.7056	Intermediate Similarity	NPD2970	Approved
0.7055	Intermediate Similarity	NPD1558	Phase 1
0.7032	Intermediate Similarity	NPD1357	Approved
0.7	Intermediate Similarity	NPD3051	Approved
0.6989	Remote Similarity	NPD7312	Approved
0.6989	Remote Similarity	NPD7311	Approved
0.6989	Remote Similarity	NPD7313	Approved
0.6989	Remote Similarity	NPD7310	Approved
0.6965	Remote Similarity	NPD7827	Phase 1
0.6952	Remote Similarity	NPD7309	Approved
0.6952	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD1613	Approved
0.6951	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD2560	Approved
0.6949	Remote Similarity	NPD2563	Approved
0.6941	Remote Similarity	NPD2677	Approved
0.6941	Remote Similarity	NPD5241	Discontinued
0.6932	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD6234	Discontinued
0.6919	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD7266	Discontinued
0.6901	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD1091	Approved
0.6899	Remote Similarity	NPD3705	Approved
0.6897	Remote Similarity	NPD4210	Discontinued
0.689	Remote Similarity	NPD554	Clinical (unspecified phase)
0.689	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD4108	Discontinued
0.6878	Remote Similarity	NPD3857	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD7125	Discontinued
0.6872	Remote Similarity	NPD4055	Discovery
0.6871	Remote Similarity	NPD3179	Approved
0.6871	Remote Similarity	NPD3180	Approved
0.686	Remote Similarity	NPD1774	Approved
0.6848	Remote Similarity	NPD7228	Approved
0.6848	Remote Similarity	NPD3818	Discontinued
0.6848	Remote Similarity	NPD2238	Phase 2
0.6842	Remote Similarity	NPD3692	Discontinued
0.6842	Remote Similarity	NPD2219	Phase 1
0.6823	Remote Similarity	NPD7296	Approved
0.6821	Remote Similarity	NPD3536	Discontinued
0.6816	Remote Similarity	NPD4966	Approved
0.6816	Remote Similarity	NPD4967	Phase 2
0.6816	Remote Similarity	NPD4965	Approved
0.6813	Remote Similarity	NPD7315	Approved
0.6813	Remote Similarity	NPD9622	Approved
0.6813	Remote Similarity	NPD3685	Discontinued
0.681	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD2493	Approved
0.6802	Remote Similarity	NPD2494	Approved
0.6798	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD776	Approved
0.6788	Remote Similarity	NPD839	Approved
0.6788	Remote Similarity	NPD840	Approved
0.678	Remote Similarity	NPD6072	Discontinued
0.6772	Remote Similarity	NPD8053	Approved
0.6772	Remote Similarity	NPD8054	Approved
0.6766	Remote Similarity	NPD3052	Approved
0.6766	Remote Similarity	NPD3054	Approved
0.6761	Remote Similarity	NPD3111	Phase 1
0.675	Remote Similarity	NPD2231	Phase 2
0.675	Remote Similarity	NPD2235	Phase 2
0.6744	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6742	Remote Similarity	NPD3382	Approved
0.6742	Remote Similarity	NPD3384	Approved
0.6742	Remote Similarity	NPD3383	Approved
0.6725	Remote Similarity	NPD6674	Discontinued
0.6721	Remote Similarity	NPD6071	Discontinued
0.672	Remote Similarity	NPD7054	Approved
0.6718	Remote Similarity	NPD5582	Discontinued
0.6717	Remote Similarity	NPD3452	Approved
0.6717	Remote Similarity	NPD3450	Approved
0.6708	Remote Similarity	NPD3676	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD596	Approved
0.6707	Remote Similarity	NPD600	Approved
0.6706	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.67	Remote Similarity	NPD4583	Approved
0.67	Remote Similarity	NPD4582	Approved
0.6687	Remote Similarity	NPD1130	Approved
0.6687	Remote Similarity	NPD1423	Approved
0.6687	Remote Similarity	NPD558	Phase 2
0.6687	Remote Similarity	NPD1132	Approved
0.6687	Remote Similarity	NPD1136	Approved
0.6685	Remote Similarity	NPD4773	Phase 2
0.6685	Remote Similarity	NPD4772	Phase 2
0.6684	Remote Similarity	NPD7074	Phase 3
0.6684	Remote Similarity	NPD7472	Approved
0.6667	Remote Similarity	NPD7199	Phase 2
0.6667	Remote Similarity	NPD2157	Approved
0.6667	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2922	Phase 1
0.665	Remote Similarity	NPD4004	Approved
0.665	Remote Similarity	NPD4002	Approved
0.6649	Remote Similarity	NPD4481	Phase 3
0.6648	Remote Similarity	NPD37	Approved
0.6647	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD3454	Phase 3
0.6647	Remote Similarity	NPD3059	Approved
0.6647	Remote Similarity	NPD3062	Approved
0.6647	Remote Similarity	NPD3061	Approved
0.6646	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6632	Remote Similarity	NPD2843	Phase 2
0.6632	Remote Similarity	NPD2845	Phase 2
0.6632	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD1771	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD5177	Phase 3
0.6627	Remote Similarity	NPD601	Approved
0.6627	Remote Similarity	NPD597	Approved
0.6627	Remote Similarity	NPD1048	Approved
0.6627	Remote Similarity	NPD598	Approved
0.6618	Remote Similarity	NPD7047	Phase 3
0.6614	Remote Similarity	NPD7039	Approved
0.6614	Remote Similarity	NPD7038	Approved
0.6612	Remote Similarity	NPD4666	Phase 3
0.6612	Remote Similarity	NPD5677	Discontinued
0.6608	Remote Similarity	NPD3656	Approved
0.66	Remote Similarity	NPD5006	Approved
0.66	Remote Similarity	NPD6823	Phase 2
0.66	Remote Similarity	NPD5005	Approved
0.6599	Remote Similarity	NPD2974	Approved
0.6599	Remote Similarity	NPD2973	Approved
0.6599	Remote Similarity	NPD2975	Approved
0.6592	Remote Similarity	NPD5089	Approved
0.6592	Remote Similarity	NPD5090	Approved
0.6585	Remote Similarity	NPD6584	Phase 3
0.6582	Remote Similarity	NPD3473	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD7549	Discontinued
0.6579	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD3936	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD3455	Phase 2
0.6571	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD2492	Phase 1
0.6568	Remote Similarity	NPD817	Approved
0.6568	Remote Similarity	NPD5314	Approved
0.6568	Remote Similarity	NPD823	Approved
0.6566	Remote Similarity	NPD4420	Approved
0.6562	Remote Similarity	NPD9384	Approved
0.6562	Remote Similarity	NPD9381	Approved
0.6561	Remote Similarity	NPD6797	Phase 2
0.6559	Remote Similarity	NPD6365	Clinical (unspecified phase)
0.6557	Remote Similarity	NPD5709	Phase 3
0.655	Remote Similarity	NPD3175	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD1712	Approved
0.6545	Remote Similarity	NPD7281	Phase 3
0.6545	Remote Similarity	NPD7280	Phase 3
0.6545	Remote Similarity	NPD4993	Discontinued
0.6536	Remote Similarity	NPD3296	Phase 1
0.6534	Remote Similarity	NPD3985	Discontinued
0.6527	Remote Similarity	NPD3056	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