NPASS Compound

Structure

NPC470580 OpenBabel07101718312D 43 48 0 0 1 0 0 0 0 0999 V2000 -11.2583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.0000 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2583 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 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 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 30 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 1 1 1 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 2 1 1 0 0 0 14 28 1 0 0 0 0 14 41 1 0 0 0 0 15 25 2 0 0 0 0 16 23 2 0 0 0 0 16 27 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 32 2 0 0 0 0 19 28 1 0 0 0 0 19 33 1 1 0 0 0 20 15 1 1 0 0 0 20 41 1 0 0 0 0 21 31 1 0 0 0 0 21 34 2 0 0 0 0 22 42 1 0 0 0 0 22 43 1 6 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 25 35 1 0 0 0 0 26 36 2 0 0 0 0 27 37 2 0 0 0 0 28 43 1 6 0 0 0 29 3 1 1 0 0 0 29 38 1 0 0 0 0 30 31 1 6 0 0 0 30 39 1 0 0 0 0 31 40 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	596.19
Volume:	572.511
LogP:	2.282
LogD:	1.035
LogS:	-2.402
# Rotatable Bonds:	3
TPSA:	203.44
# H-Bond Aceptor:	12
# H-Bond Donor:	7
# Rings:	6
# Heavy Atoms:	12

MedChem Properties

QED Drug-Likeness Score:	0.253
Synthetic Accessibility Score:	5.834
Fsp3:	0.419
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.64
MDCK Permeability:	1.5130871361179743e-05
Pgp-inhibitor:	0.555
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.288
20% Bioavailability (F20%):	0.984
30% Bioavailability (F30%):	0.904

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.058
Plasma Protein Binding (PPB):	95.6445083618164%
Volume Distribution (VD):	1.103
Pgp-substrate:	5.07826042175293%

ADMET: Metabolism

CYP1A2-inhibitor:	0.091
CYP1A2-substrate:	0.208
CYP2C19-inhibitor:	0.016
CYP2C19-substrate:	0.069
CYP2C9-inhibitor:	0.138
CYP2C9-substrate:	0.177
CYP2D6-inhibitor:	0.016
CYP2D6-substrate:	0.052
CYP3A4-inhibitor:	0.371
CYP3A4-substrate:	0.712

ADMET: Excretion

Clearance (CL):	4.519
Half-life (T1/2):	0.343

ADMET: Toxicity

hERG Blockers:	0.023
Human Hepatotoxicity (H-HT):	0.943
Drug-inuced Liver Injury (DILI):	0.944
AMES Toxicity:	0.072
Rat Oral Acute Toxicity:	0.117
Maximum Recommended Daily Dose:	0.967
Skin Sensitization:	0.297
Carcinogencity:	0.797
Eye Corrosion:	0.003
Eye Irritation:	0.017
Respiratory Toxicity:	0.447

Download Data

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

Natural Product: NPC470580

Natural Product ID:	NPC470580
*Common Name:**	Saquayamycins A1
IUPAC Name:	(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Synonyms:	Saquayamycins A1
Standard InCHIKey:	XVKBERYQCGDFEY-ABMGXXCISA-N
Standard InCHI:	InChI=1S/C31H32O12/c1-13-18(32)6-7-22(42-13)43-28-14(2)41-20(10-19(28)33)15-4-5-16-23(25(15)35)26(36)17-8-9-30(39)12-29(3,38)11-21(34)31(30,40)24(17)27(16)37/h4-9,13-14,19-20,22,28,33,35,38-40H,10-12H2,1-3H3/t13-,14+,19+,20+,22-,28+,29-,30-,31-/m0/s1
SMILES:	CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5(C4(C(=O)CC(C5)(C)O)O)O)O)O)OC6C=CC(=O)C(O6)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2071401
PubChem CID:	10077245
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0003415] Angucyclines

*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.	n.a.	n.a.	PMID[18081255]
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[18205372]
NPO30376	Streptomyces sp.	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18327911]
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[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
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3517	Individual Protein	Nitric oxide synthase, inducible	Homo sapiens	IC50	=	101200.0	nM	PMID[553307]

☑ 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 NPC470580 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	421
0.1-0.2	1532
0.2-0.3	3067
0.3-0.4	7097
0.4-0.5	9776
0.5-0.6	7384
0.6-0.7	7146
0.7-0.8	5900
0.8-0.85	295
0.85-0.9	46
0.9-0.95	27
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9815	High Similarity	NPC19056
0.9815	High Similarity	NPC470583
0.9695	High Similarity	NPC470582
0.9695	High Similarity	NPC470581
0.9695	High Similarity	NPC115447
0.9695	High Similarity	NPC266513
0.9691	High Similarity	NPC270027
0.9576	High Similarity	NPC83331
0.9518	High Similarity	NPC187441
0.9518	High Similarity	NPC283980
0.9503	High Similarity	NPC470735
0.9503	High Similarity	NPC329647
0.9217	High Similarity	NPC294501
0.9157	High Similarity	NPC478021
0.9146	High Similarity	NPC478026
0.9146	High Similarity	NPC478020
0.9146	High Similarity	NPC478022
0.9102	High Similarity	NPC183441
0.8994	High Similarity	NPC70862
0.8983	High Similarity	NPC108487
0.8982	High Similarity	NPC175477
0.8951	High Similarity	NPC478027
0.8947	High Similarity	NPC72783
0.8941	High Similarity	NPC176246
0.8914	High Similarity	NPC314672
0.8876	High Similarity	NPC133775
0.8844	High Similarity	NPC313452
0.8824	High Similarity	NPC65118
0.8786	High Similarity	NPC315221
0.8778	High Similarity	NPC131405
0.8727	High Similarity	NPC53139
0.8698	High Similarity	NPC63470
0.8667	High Similarity	NPC206641
0.8667	High Similarity	NPC208651
0.8647	High Similarity	NPC246274
0.8625	High Similarity	NPC136878
0.8613	High Similarity	NPC475246
0.8613	High Similarity	NPC46958
0.8598	High Similarity	NPC312482
0.8571	High Similarity	NPC477860
0.8571	High Similarity	NPC187934
0.8571	High Similarity	NPC475161
0.8571	High Similarity	NPC97637
0.8555	High Similarity	NPC3718
0.8547	High Similarity	NPC111536
0.8547	High Similarity	NPC48474
0.8547	High Similarity	NPC76128
0.8547	High Similarity	NPC315619
0.8547	High Similarity	NPC30432
0.8547	High Similarity	NPC271385
0.8547	High Similarity	NPC5029
0.8545	High Similarity	NPC3449
0.8519	High Similarity	NPC112816
0.8514	High Similarity	NPC114257
0.8514	High Similarity	NPC299149
0.8514	High Similarity	NPC277710
0.8514	High Similarity	NPC153578
0.8512	High Similarity	NPC317544
0.8506	High Similarity	NPC102053
0.8506	High Similarity	NPC475233
0.8497	Intermediate Similarity	NPC213052
0.8497	Intermediate Similarity	NPC154986
0.8497	Intermediate Similarity	NPC199357
0.8497	Intermediate Similarity	NPC85368
0.8497	Intermediate Similarity	NPC203751
0.8494	Intermediate Similarity	NPC148323
0.8494	Intermediate Similarity	NPC283480
0.8466	Intermediate Similarity	NPC44378
0.8466	Intermediate Similarity	NPC280753
0.8462	Intermediate Similarity	NPC101116
0.8462	Intermediate Similarity	NPC146837
0.8462	Intermediate Similarity	NPC212099
0.8462	Intermediate Similarity	NPC278329
0.8453	Intermediate Similarity	NPC314020
0.8448	Intermediate Similarity	NPC307754
0.8448	Intermediate Similarity	NPC223735
0.8448	Intermediate Similarity	NPC186800
0.8448	Intermediate Similarity	NPC68381
0.8448	Intermediate Similarity	NPC470667
0.8447	Intermediate Similarity	NPC474630
0.8443	Intermediate Similarity	NPC29552
0.8443	Intermediate Similarity	NPC472889
0.8439	Intermediate Similarity	NPC473113
0.8436	Intermediate Similarity	NPC478035
0.8436	Intermediate Similarity	NPC205721
0.8434	Intermediate Similarity	NPC192219
0.8434	Intermediate Similarity	NPC174599
0.8434	Intermediate Similarity	NPC82190
0.843	Intermediate Similarity	NPC222455
0.843	Intermediate Similarity	NPC473095
0.843	Intermediate Similarity	NPC328321
0.843	Intermediate Similarity	NPC473096
0.843	Intermediate Similarity	NPC259905
0.8427	Intermediate Similarity	NPC87583
0.8409	Intermediate Similarity	NPC245059
0.8409	Intermediate Similarity	NPC212290
0.8409	Intermediate Similarity	NPC58538
0.8409	Intermediate Similarity	NPC84494
0.84	Intermediate Similarity	NPC314489
0.84	Intermediate Similarity	NPC289876
0.84	Intermediate Similarity	NPC232818
0.84	Intermediate Similarity	NPC198893
0.8391	Intermediate Similarity	NPC470335
0.8391	Intermediate Similarity	NPC98776
0.8391	Intermediate Similarity	NPC470336
0.8391	Intermediate Similarity	NPC472054
0.8385	Intermediate Similarity	NPC29932
0.838	Intermediate Similarity	NPC174486
0.838	Intermediate Similarity	NPC105591
0.8373	Intermediate Similarity	NPC474622
0.8373	Intermediate Similarity	NPC471695
0.8373	Intermediate Similarity	NPC209393
0.8373	Intermediate Similarity	NPC474621
0.8373	Intermediate Similarity	NPC205172
0.8372	Intermediate Similarity	NPC473094
0.8371	Intermediate Similarity	NPC148710
0.8364	Intermediate Similarity	NPC205918
0.8363	Intermediate Similarity	NPC472049
0.8363	Intermediate Similarity	NPC178281
0.8362	Intermediate Similarity	NPC470448
0.8362	Intermediate Similarity	NPC470452
0.8362	Intermediate Similarity	NPC208069
0.8362	Intermediate Similarity	NPC470453
0.8362	Intermediate Similarity	NPC164047
0.8361	Intermediate Similarity	NPC313274
0.8361	Intermediate Similarity	NPC109403
0.8361	Intermediate Similarity	NPC261012
0.8361	Intermediate Similarity	NPC314738
0.8353	Intermediate Similarity	NPC216752
0.8352	Intermediate Similarity	NPC168584
0.8352	Intermediate Similarity	NPC477683
0.8352	Intermediate Similarity	NPC470334
0.8352	Intermediate Similarity	NPC47191
0.8352	Intermediate Similarity	NPC477682
0.8343	Intermediate Similarity	NPC470454
0.8343	Intermediate Similarity	NPC199533
0.8343	Intermediate Similarity	NPC284495
0.8343	Intermediate Similarity	NPC146803
0.8343	Intermediate Similarity	NPC321046
0.8343	Intermediate Similarity	NPC294629
0.8343	Intermediate Similarity	NPC478034
0.8343	Intermediate Similarity	NPC63105
0.8333	Intermediate Similarity	NPC478226
0.8324	Intermediate Similarity	NPC5319
0.8323	Intermediate Similarity	NPC314257
0.8314	Intermediate Similarity	NPC178851
0.8313	Intermediate Similarity	NPC478220
0.8306	Intermediate Similarity	NPC42286
0.8304	Intermediate Similarity	NPC183672
0.8304	Intermediate Similarity	NPC278419
0.8304	Intermediate Similarity	NPC179198
0.8304	Intermediate Similarity	NPC66087
0.8303	Intermediate Similarity	NPC475407
0.8297	Intermediate Similarity	NPC470199
0.8297	Intermediate Similarity	NPC314459
0.8294	Intermediate Similarity	NPC471493
0.8293	Intermediate Similarity	NPC470479
0.8293	Intermediate Similarity	NPC94781
0.8286	Intermediate Similarity	NPC469393
0.8282	Intermediate Similarity	NPC285122
0.828	Intermediate Similarity	NPC314941
0.8276	Intermediate Similarity	NPC298778
0.8268	Intermediate Similarity	NPC292706
0.8268	Intermediate Similarity	NPC224557
0.8266	Intermediate Similarity	NPC107009
0.8263	Intermediate Similarity	NPC137301
0.8258	Intermediate Similarity	NPC197357
0.8258	Intermediate Similarity	NPC85316
0.8251	Intermediate Similarity	NPC316412
0.8251	Intermediate Similarity	NPC315351
0.8246	Intermediate Similarity	NPC131745
0.8245	Intermediate Similarity	NPC315889
0.8242	Intermediate Similarity	NPC120171
0.8239	Intermediate Similarity	NPC294149
0.8239	Intermediate Similarity	NPC108202
0.8239	Intermediate Similarity	NPC171706
0.8229	Intermediate Similarity	NPC476159
0.8225	Intermediate Similarity	NPC257309
0.8222	Intermediate Similarity	NPC197972
0.8218	Intermediate Similarity	NPC191653
0.8218	Intermediate Similarity	NPC264063
0.8218	Intermediate Similarity	NPC473202
0.8218	Intermediate Similarity	NPC469486
0.8218	Intermediate Similarity	NPC137460
0.8214	Intermediate Similarity	NPC472890
0.8214	Intermediate Similarity	NPC478230
0.8214	Intermediate Similarity	NPC317585
0.8214	Intermediate Similarity	NPC170189
0.8214	Intermediate Similarity	NPC69043
0.8214	Intermediate Similarity	NPC478221
0.8214	Intermediate Similarity	NPC478133
0.8214	Intermediate Similarity	NPC208173
0.8212	Intermediate Similarity	NPC478001
0.821	Intermediate Similarity	NPC143898
0.821	Intermediate Similarity	NPC469885
0.8208	Intermediate Similarity	NPC178173
0.8208	Intermediate Similarity	NPC469419
0.8208	Intermediate Similarity	NPC472150
0.8207	Intermediate Similarity	NPC470198
0.8207	Intermediate Similarity	NPC470195

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 NPC470580 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	361
0.1-0.2	910
0.2-0.3	1789
0.3-0.4	2803
0.4-0.5	1986
0.5-0.6	924
0.6-0.7	274
0.7-0.8	71
0.8-0.85	27
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8908	High Similarity	NPD7879	Clinical (unspecified phase)
0.8596	High Similarity	NPD6534	Approved
0.8596	High Similarity	NPD6535	Approved
0.8556	High Similarity	NPD7700	Phase 2
0.8556	High Similarity	NPD7699	Phase 2
0.8466	Intermediate Similarity	NPD8150	Discontinued
0.8424	Intermediate Similarity	NPD7435	Discontinued
0.8361	Intermediate Similarity	NPD6782	Approved
0.8361	Intermediate Similarity	NPD6781	Approved
0.8361	Intermediate Similarity	NPD6776	Approved
0.8361	Intermediate Similarity	NPD6780	Approved
0.8361	Intermediate Similarity	NPD6779	Approved
0.8361	Intermediate Similarity	NPD6777	Approved
0.8361	Intermediate Similarity	NPD6778	Approved
0.8324	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD8320	Phase 1
0.828	Intermediate Similarity	NPD8319	Approved
0.8226	Intermediate Similarity	NPD7697	Approved
0.8226	Intermediate Similarity	NPD7696	Phase 3
0.8226	Intermediate Similarity	NPD7698	Approved
0.8182	Intermediate Similarity	NPD7870	Phase 2
0.8182	Intermediate Similarity	NPD7871	Phase 2
0.8182	Intermediate Similarity	NPD7251	Discontinued
0.8158	Intermediate Similarity	NPD7874	Approved
0.8158	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD7701	Phase 2
0.8136	Intermediate Similarity	NPD7808	Phase 3
0.8125	Intermediate Similarity	NPD6797	Phase 2
0.8057	Intermediate Similarity	NPD3751	Discontinued
0.8034	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8033	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.8033	Intermediate Similarity	NPD6212	Phase 3
0.8033	Intermediate Similarity	NPD6213	Phase 3
0.8021	Intermediate Similarity	NPD7801	Approved
0.8012	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8011	Intermediate Similarity	NPD7054	Approved
0.7989	Intermediate Similarity	NPD8313	Approved
0.7989	Intermediate Similarity	NPD8312	Approved
0.7967	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7966	Intermediate Similarity	NPD7074	Phase 3
0.7966	Intermediate Similarity	NPD7472	Approved
0.7947	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7884	Intermediate Similarity	NPD6823	Phase 2
0.787	Intermediate Similarity	NPD4380	Phase 2
0.7853	Intermediate Similarity	NPD3818	Discontinued
0.7803	Intermediate Similarity	NPD7075	Discontinued
0.7778	Intermediate Similarity	NPD6559	Discontinued
0.775	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7732	Intermediate Similarity	NPD8151	Discontinued
0.7727	Intermediate Similarity	NPD3787	Discontinued
0.7697	Intermediate Similarity	NPD7473	Discontinued
0.764	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD6166	Phase 2
0.763	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD6232	Discontinued
0.7609	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD5402	Approved
0.7572	Intermediate Similarity	NPD6801	Discontinued
0.7571	Intermediate Similarity	NPD6959	Discontinued
0.7529	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7819	Suspended
0.7514	Intermediate Similarity	NPD5844	Phase 1
0.7475	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD7783	Phase 2
0.7473	Intermediate Similarity	NPD8434	Phase 2
0.7459	Intermediate Similarity	NPD7799	Discontinued
0.7455	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD7390	Discontinued
0.7396	Intermediate Similarity	NPD6190	Approved
0.7391	Intermediate Similarity	NPD8368	Discontinued
0.7386	Intermediate Similarity	NPD3817	Phase 2
0.7371	Intermediate Similarity	NPD1934	Approved
0.7368	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2533	Approved
0.7368	Intermediate Similarity	NPD2534	Approved
0.7368	Intermediate Similarity	NPD2532	Approved
0.7363	Intermediate Similarity	NPD7228	Approved
0.7353	Intermediate Similarity	NPD3300	Phase 2
0.7345	Intermediate Similarity	NPD3882	Suspended
0.733	Intermediate Similarity	NPD2801	Approved
0.7318	Intermediate Similarity	NPD5494	Approved
0.7308	Intermediate Similarity	NPD8059	Phase 3
0.7308	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD3226	Approved
0.7299	Intermediate Similarity	NPD7458	Discontinued
0.7297	Intermediate Similarity	NPD7685	Pre-registration
0.7288	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD5403	Approved
0.7273	Intermediate Similarity	NPD8407	Phase 2
0.7267	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD2346	Discontinued
0.7257	Intermediate Similarity	NPD6599	Discontinued
0.7247	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7243	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD5404	Approved
0.7202	Intermediate Similarity	NPD5406	Approved
0.7202	Intermediate Similarity	NPD5408	Approved
0.7202	Intermediate Similarity	NPD5405	Approved
0.7168	Intermediate Similarity	NPD5401	Approved
0.716	Intermediate Similarity	NPD7266	Discontinued
0.7143	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD1512	Approved
0.712	Intermediate Similarity	NPD8360	Approved
0.712	Intermediate Similarity	NPD8361	Approved
0.712	Intermediate Similarity	NPD8435	Approved
0.7119	Intermediate Similarity	NPD7411	Suspended
0.711	Intermediate Similarity	NPD6799	Approved
0.7101	Intermediate Similarity	NPD2935	Discontinued
0.71	Intermediate Similarity	NPD7584	Approved
0.7099	Intermediate Similarity	NPD1470	Approved
0.7079	Intermediate Similarity	NPD37	Approved
0.7074	Intermediate Similarity	NPD5028	Approved
0.7074	Intermediate Similarity	NPD4955	Approved
0.7074	Intermediate Similarity	NPD5034	Approved
0.7074	Intermediate Similarity	NPD4954	Approved
0.7074	Intermediate Similarity	NPD36	Approved
0.7074	Intermediate Similarity	NPD5026	Approved
0.7072	Intermediate Similarity	NPD6234	Discontinued
0.7065	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD4965	Approved
0.7056	Intermediate Similarity	NPD4967	Phase 2
0.7056	Intermediate Similarity	NPD4966	Approved
0.7056	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD7236	Approved
0.7045	Intermediate Similarity	NPD7239	Suspended
0.7041	Intermediate Similarity	NPD1510	Phase 2
0.7039	Intermediate Similarity	NPD8455	Phase 2
0.7021	Intermediate Similarity	NPD5030	Phase 2
0.7021	Intermediate Similarity	NPD7240	Approved
0.7018	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD1549	Phase 2
0.7016	Intermediate Similarity	NPD5038	Approved
0.7016	Intermediate Similarity	NPD5037	Approved
0.7011	Intermediate Similarity	NPD1511	Approved
0.7006	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD943	Approved
0.7006	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD8285	Discontinued
0.6977	Remote Similarity	NPD6674	Discontinued
0.6963	Remote Similarity	NPD5036	Approved
0.6959	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD5711	Approved
0.6957	Remote Similarity	NPD5710	Approved
0.6947	Remote Similarity	NPD5035	Approved
0.6944	Remote Similarity	NPD1465	Phase 2
0.6936	Remote Similarity	NPD3750	Approved
0.6936	Remote Similarity	NPD8166	Discontinued
0.6936	Remote Similarity	NPD4628	Phase 3
0.6923	Remote Similarity	NPD1607	Approved
0.6923	Remote Similarity	NPD3749	Approved
0.6919	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6904	Remote Similarity	NPD8485	Approved
0.6902	Remote Similarity	NPD1247	Approved
0.6901	Remote Similarity	NPD2796	Approved
0.6885	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD7768	Phase 2
0.6864	Remote Similarity	NPD230	Phase 1
0.686	Remote Similarity	NPD7930	Approved
0.6854	Remote Similarity	NPD1653	Approved
0.6852	Remote Similarity	NPD1201	Approved
0.6839	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6825	Remote Similarity	NPD7907	Approved
0.6825	Remote Similarity	NPD8366	Approved
0.6811	Remote Similarity	NPD7199	Phase 2
0.6805	Remote Similarity	NPD1240	Approved
0.6802	Remote Similarity	NPD6099	Approved
0.6802	Remote Similarity	NPD6100	Approved
0.68	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6793	Remote Similarity	NPD919	Approved
0.6786	Remote Similarity	NPD2313	Discontinued
0.6782	Remote Similarity	NPD2800	Approved
0.6754	Remote Similarity	NPD5027	Approved
0.6754	Remote Similarity	NPD5029	Approved
0.6754	Remote Similarity	NPD5031	Approved
0.6747	Remote Similarity	NPD2798	Approved
0.6738	Remote Similarity	NPD3926	Phase 2
0.6732	Remote Similarity	NPD7585	Approved
0.6725	Remote Similarity	NPD6651	Approved
0.6714	Remote Similarity	NPD8404	Phase 2
0.6703	Remote Similarity	NPD6844	Discontinued
0.6698	Remote Similarity	NPD8491	Approved
0.6687	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD3764	Approved
0.6685	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD7583	Approved
0.6667	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1471	Phase 3
0.6651	Remote Similarity	NPD4665	Approved
0.6651	Remote Similarity	NPD4111	Phase 1

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