NPASS Compound

Structure

CID19056 OpenBabel06191715342D 51 57 0 0 1 0 0 0 0 0999 V2000 9.2006 2.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 4.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 7.0100 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 1.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2347 1.8458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1815 3.4495 0.0000 C 0 0 1 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 -3.4641 -3.0000 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 7.9759 0.8799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8886 2.7424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 2 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 6.5617 2.2941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9568 2.2247 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 -6.0622 -4.5000 0.0000 C 0 0 2 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 -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 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 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 8.6830 0.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 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 -6.9282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5276 2.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 3.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 3.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 1.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 36 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 35 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 1 1 1 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 17 2 1 1 0 0 0 17 24 1 0 0 0 0 17 49 1 0 0 0 0 18 3 1 1 0 0 0 18 31 1 0 0 0 0 18 47 1 0 0 0 0 19 32 2 0 0 0 0 20 29 2 0 0 0 0 20 34 1 0 0 0 0 21 30 2 0 0 0 0 21 33 1 0 0 0 0 22 38 2 0 0 0 0 23 31 1 0 0 0 0 23 39 1 1 0 0 0 24 50 1 1 0 0 0 25 19 1 1 0 0 0 25 47 1 0 0 0 0 26 37 1 0 0 0 0 26 40 2 0 0 0 0 27 48 1 0 0 0 0 27 50 1 6 0 0 0 28 49 1 0 0 0 0 28 51 1 6 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 37 1 0 0 0 0 31 41 1 6 0 0 0 32 42 1 0 0 0 0 33 43 2 0 0 0 0 34 44 2 0 0 0 0 35 4 1 6 0 0 0 35 51 1 0 0 0 0 36 37 1 1 0 0 0 36 45 1 0 0 0 0 37 46 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	710.26
Volume:	685.311
LogP:	3.393
LogD:	1.339
LogS:	-2.702
# Rotatable Bonds:	5
TPSA:	221.9
# H-Bond Aceptor:	14
# H-Bond Donor:	7
# Rings:	7
# Heavy Atoms:	14

MedChem Properties

QED Drug-Likeness Score:	0.222
Synthetic Accessibility Score:	6.251
Fsp3:	0.514
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:	-5.255
MDCK Permeability:	1.8699749489314854e-05
Pgp-inhibitor:	0.937
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.048
20% Bioavailability (F20%):	0.405
30% Bioavailability (F30%):	0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.119
Plasma Protein Binding (PPB):	96.76459503173828%
Volume Distribution (VD):	0.65
Pgp-substrate:	4.9565958976745605%

ADMET: Metabolism

CYP1A2-inhibitor:	0.019
CYP1A2-substrate:	0.908
CYP2C19-inhibitor:	0.016
CYP2C19-substrate:	0.32
CYP2C9-inhibitor:	0.06
CYP2C9-substrate:	0.119
CYP2D6-inhibitor:	0.001
CYP2D6-substrate:	0.049
CYP3A4-inhibitor:	0.535
CYP3A4-substrate:	0.876

ADMET: Excretion

Clearance (CL):	7.137
Half-life (T1/2):	0.477

ADMET: Toxicity

hERG Blockers:	0.09
Human Hepatotoxicity (H-HT):	0.913
Drug-inuced Liver Injury (DILI):	0.948
AMES Toxicity:	0.311
Rat Oral Acute Toxicity:	0.235
Maximum Recommended Daily Dose:	0.974
Skin Sensitization:	0.644
Carcinogencity:	0.908
Eye Corrosion:	0.003
Eye Irritation:	0.012
Respiratory Toxicity:	0.382

Download Data

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

Natural Product: NPC19056

Natural Product ID:	NPC19056
*Common Name:**	Saquayamycin G
IUPAC Name:	(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Synonyms:	Saquayamycin G
Standard InCHIKey:	RKJBESAIGDWQII-UKRVPBRBSA-N
Standard InCHI:	InChI=1S/C37H42O14/c1-16-22(38)7-9-27(48-16)50-24-8-10-28(49-17(24)2)51-35(4)14-26(40)37(46)30-21(11-12-36(37,45)15-35)33(43)29-20(34(30)44)6-5-19(32(29)42)25-13-23(39)31(41)18(3)47-25/h5-7,9,11-12,16-18,23-25,27-28,31,39,41-42,45-46H,8,10,13-15H2,1-4H3/t16-,17-,18+,23+,24-,25+,27-,28-,31+,35-,36-,37-/m0/s1
SMILES:	C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C=CC(=O)[C@@H](O1)C)O[C@@]1(C)CC(=O)[C@]2([C@](C1)(O)C=CC1=C2C(=O)c2c(C1=O)c(O)c(cc2)[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2071325
PubChem CID:	60201537
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
GI50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	553.5	nM	PMID[543131]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	6718.0	nM	PMID[543131]

☑ 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 NPC19056 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	438
0.1-0.2	1544
0.2-0.3	3208
0.3-0.4	7116
0.4-0.5	9659
0.5-0.6	7580
0.6-0.7	7383
0.7-0.8	5311
0.8-0.85	381
0.85-0.9	38
0.9-0.95	26
0.95-1	13

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC470583
0.9878	High Similarity	NPC115447
0.9878	High Similarity	NPC470581
0.9878	High Similarity	NPC470582
0.9878	High Similarity	NPC266513
0.9815	High Similarity	NPC470580
0.9758	High Similarity	NPC83331
0.9755	High Similarity	NPC270027
0.9699	High Similarity	NPC187441
0.9699	High Similarity	NPC283980
0.9448	High Similarity	NPC329647
0.9448	High Similarity	NPC470735
0.9281	High Similarity	NPC183441
0.9212	High Similarity	NPC478026
0.9172	High Similarity	NPC70862
0.9167	High Similarity	NPC294501
0.9153	High Similarity	NPC108487
0.9123	High Similarity	NPC72783
0.9118	High Similarity	NPC176246
0.9107	High Similarity	NPC478021
0.9096	High Similarity	NPC478022
0.9096	High Similarity	NPC478020
0.9048	High Similarity	NPC175477
0.9045	High Similarity	NPC133775
0.9	High Similarity	NPC65118
0.8977	High Similarity	NPC314672
0.8944	High Similarity	NPC131405
0.8902	High Similarity	NPC478027
0.88	High Similarity	NPC313452
0.8795	High Similarity	NPC53139
0.8765	High Similarity	NPC63470
0.8743	High Similarity	NPC315221
0.8721	High Similarity	NPC315619
0.8715	High Similarity	NPC48474
0.8713	High Similarity	NPC246274
0.8678	High Similarity	NPC475246
0.8678	High Similarity	NPC46958
0.8636	High Similarity	NPC475161
0.8636	High Similarity	NPC477860
0.8623	High Similarity	NPC208651
0.8623	High Similarity	NPC206641
0.8621	High Similarity	NPC223735
0.8621	High Similarity	NPC307754
0.8621	High Similarity	NPC3718
0.8603	High Similarity	NPC478035
0.8596	High Similarity	NPC87583
0.858	High Similarity	NPC58538
0.8571	High Similarity	NPC232818
0.8571	High Similarity	NPC198893
0.8571	High Similarity	NPC102053
0.8571	High Similarity	NPC314489
0.8571	High Similarity	NPC289876
0.8563	High Similarity	NPC203751
0.8563	High Similarity	NPC213052
0.8563	High Similarity	NPC154986
0.8554	High Similarity	NPC312482
0.8529	High Similarity	NPC187934
0.8529	High Similarity	NPC97637
0.8525	High Similarity	NPC313274
0.8523	High Similarity	NPC477682
0.8523	High Similarity	NPC477683
0.8508	High Similarity	NPC321046
0.8508	High Similarity	NPC478034
0.8506	High Similarity	NPC76128
0.8506	High Similarity	NPC111536
0.8506	High Similarity	NPC30432
0.8506	High Similarity	NPC5029
0.8506	High Similarity	NPC271385
0.8503	High Similarity	NPC3449
0.8497	Intermediate Similarity	NPC5319
0.8476	Intermediate Similarity	NPC112816
0.8475	Intermediate Similarity	NPC299149
0.8475	Intermediate Similarity	NPC245059
0.8475	Intermediate Similarity	NPC114257
0.8475	Intermediate Similarity	NPC277710
0.8475	Intermediate Similarity	NPC84494
0.8475	Intermediate Similarity	NPC153578
0.8471	Intermediate Similarity	NPC317544
0.8466	Intermediate Similarity	NPC475233
0.8466	Intermediate Similarity	NPC136878
0.8462	Intermediate Similarity	NPC314459
0.8462	Intermediate Similarity	NPC470199
0.8457	Intermediate Similarity	NPC199357
0.8457	Intermediate Similarity	NPC470335
0.8457	Intermediate Similarity	NPC470336
0.8457	Intermediate Similarity	NPC85368
0.8452	Intermediate Similarity	NPC148323
0.8452	Intermediate Similarity	NPC283480
0.8441	Intermediate Similarity	NPC314941
0.8436	Intermediate Similarity	NPC292706
0.8436	Intermediate Similarity	NPC224557
0.8436	Intermediate Similarity	NPC148710
0.8427	Intermediate Similarity	NPC470452
0.8427	Intermediate Similarity	NPC85316
0.8427	Intermediate Similarity	NPC470448
0.8427	Intermediate Similarity	NPC208069
0.8427	Intermediate Similarity	NPC197357
0.8427	Intermediate Similarity	NPC164047
0.8427	Intermediate Similarity	NPC470453
0.8424	Intermediate Similarity	NPC44378
0.8424	Intermediate Similarity	NPC280753
0.8421	Intermediate Similarity	NPC101116
0.8421	Intermediate Similarity	NPC278329
0.8421	Intermediate Similarity	NPC146837
0.8421	Intermediate Similarity	NPC212099
0.8415	Intermediate Similarity	NPC314020
0.8409	Intermediate Similarity	NPC294629
0.8409	Intermediate Similarity	NPC470667
0.8409	Intermediate Similarity	NPC63105
0.8409	Intermediate Similarity	NPC186800
0.8409	Intermediate Similarity	NPC68381
0.8405	Intermediate Similarity	NPC474630
0.8404	Intermediate Similarity	NPC315889
0.8402	Intermediate Similarity	NPC29552
0.8402	Intermediate Similarity	NPC472889
0.84	Intermediate Similarity	NPC473113
0.8398	Intermediate Similarity	NPC205721
0.8393	Intermediate Similarity	NPC82190
0.8393	Intermediate Similarity	NPC174599
0.8393	Intermediate Similarity	NPC192219
0.8391	Intermediate Similarity	NPC328321
0.8391	Intermediate Similarity	NPC473096
0.8391	Intermediate Similarity	NPC222455
0.8391	Intermediate Similarity	NPC473095
0.8391	Intermediate Similarity	NPC259905
0.8373	Intermediate Similarity	NPC475407
0.8371	Intermediate Similarity	NPC212290
0.837	Intermediate Similarity	NPC314687
0.837	Intermediate Similarity	NPC470198
0.837	Intermediate Similarity	NPC470193
0.837	Intermediate Similarity	NPC470200
0.837	Intermediate Similarity	NPC470197
0.837	Intermediate Similarity	NPC470194
0.837	Intermediate Similarity	NPC470196
0.837	Intermediate Similarity	NPC316274
0.837	Intermediate Similarity	NPC470195
0.837	Intermediate Similarity	NPC282474
0.8363	Intermediate Similarity	NPC471493
0.8362	Intermediate Similarity	NPC469345
0.8352	Intermediate Similarity	NPC469393
0.8352	Intermediate Similarity	NPC472054
0.8352	Intermediate Similarity	NPC98776
0.8344	Intermediate Similarity	NPC29932
0.8343	Intermediate Similarity	NPC174486
0.8343	Intermediate Similarity	NPC105591
0.8333	Intermediate Similarity	NPC471695
0.8333	Intermediate Similarity	NPC209393
0.8333	Intermediate Similarity	NPC473094
0.8333	Intermediate Similarity	NPC205172
0.8333	Intermediate Similarity	NPC106700
0.8324	Intermediate Similarity	NPC178281
0.8324	Intermediate Similarity	NPC109403
0.8324	Intermediate Similarity	NPC102465
0.8324	Intermediate Similarity	NPC261012
0.8324	Intermediate Similarity	NPC472049
0.8324	Intermediate Similarity	NPC314738
0.8323	Intermediate Similarity	NPC205918
0.8315	Intermediate Similarity	NPC168584
0.8315	Intermediate Similarity	NPC470334
0.8315	Intermediate Similarity	NPC47191
0.8314	Intermediate Similarity	NPC216752
0.8305	Intermediate Similarity	NPC86809
0.8305	Intermediate Similarity	NPC108202
0.8305	Intermediate Similarity	NPC199533
0.8305	Intermediate Similarity	NPC232412
0.8305	Intermediate Similarity	NPC470454
0.8305	Intermediate Similarity	NPC98667
0.8305	Intermediate Similarity	NPC146803
0.8305	Intermediate Similarity	NPC294149
0.8304	Intermediate Similarity	NPC284495
0.8295	Intermediate Similarity	NPC476159
0.8294	Intermediate Similarity	NPC257309
0.8294	Intermediate Similarity	NPC478226
0.8287	Intermediate Similarity	NPC241847
0.8287	Intermediate Similarity	NPC197972
0.8286	Intermediate Similarity	NPC137460
0.8284	Intermediate Similarity	NPC314257
0.8278	Intermediate Similarity	NPC478001
0.8276	Intermediate Similarity	NPC178851
0.8276	Intermediate Similarity	NPC178173
0.8274	Intermediate Similarity	NPC478220
0.827	Intermediate Similarity	NPC42286
0.8268	Intermediate Similarity	NPC470443
0.8268	Intermediate Similarity	NPC473682
0.8268	Intermediate Similarity	NPC110941
0.8268	Intermediate Similarity	NPC473571
0.8268	Intermediate Similarity	NPC241423
0.8268	Intermediate Similarity	NPC470444
0.8268	Intermediate Similarity	NPC126784
0.8266	Intermediate Similarity	NPC183672
0.8266	Intermediate Similarity	NPC257566
0.8266	Intermediate Similarity	NPC66087
0.8266	Intermediate Similarity	NPC17432
0.8266	Intermediate Similarity	NPC179198
0.8266	Intermediate Similarity	NPC124155
0.8266	Intermediate Similarity	NPC278419
0.8263	Intermediate Similarity	NPC477914
0.8258	Intermediate Similarity	NPC292019
0.8258	Intermediate Similarity	NPC48984
0.8258	Intermediate Similarity	NPC470949

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 NPC19056 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	374
0.1-0.2	938
0.2-0.3	1832
0.3-0.4	2874
0.4-0.5	1968
0.5-0.6	829
0.6-0.7	235
0.7-0.8	68
0.8-0.85	26
0.85-0.9	6
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8971	High Similarity	NPD7879	Clinical (unspecified phase)
0.8722	High Similarity	NPD7699	Phase 2
0.8722	High Similarity	NPD7700	Phase 2
0.8556	High Similarity	NPD6535	Approved
0.8556	High Similarity	NPD6534	Approved
0.8531	High Similarity	NPD8150	Discontinued
0.8497	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8441	Intermediate Similarity	NPD8319	Approved
0.8441	Intermediate Similarity	NPD8320	Phase 1
0.8387	Intermediate Similarity	NPD7697	Approved
0.8387	Intermediate Similarity	NPD7698	Approved
0.8387	Intermediate Similarity	NPD7435	Discontinued
0.8387	Intermediate Similarity	NPD7696	Phase 3
0.8324	Intermediate Similarity	NPD6781	Approved
0.8324	Intermediate Similarity	NPD6782	Approved
0.8324	Intermediate Similarity	NPD6776	Approved
0.8324	Intermediate Similarity	NPD6780	Approved
0.8324	Intermediate Similarity	NPD6778	Approved
0.8324	Intermediate Similarity	NPD6777	Approved
0.8324	Intermediate Similarity	NPD6779	Approved
0.8307	Intermediate Similarity	NPD7701	Phase 2
0.8305	Intermediate Similarity	NPD7808	Phase 3
0.8249	Intermediate Similarity	NPD7251	Discontinued
0.8245	Intermediate Similarity	NPD7870	Phase 2
0.8245	Intermediate Similarity	NPD7871	Phase 2
0.822	Intermediate Similarity	NPD7874	Approved
0.822	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.8192	Intermediate Similarity	NPD6797	Phase 2
0.8156	Intermediate Similarity	NPD8313	Approved
0.8156	Intermediate Similarity	NPD8312	Approved
0.8083	Intermediate Similarity	NPD7801	Approved
0.8079	Intermediate Similarity	NPD7054	Approved
0.8034	Intermediate Similarity	NPD7074	Phase 3
0.8034	Intermediate Similarity	NPD7472	Approved
0.8033	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD3751	Discontinued
0.8	Intermediate Similarity	NPD6213	Phase 3
0.8	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6212	Phase 3
0.8	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7917	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7887	Intermediate Similarity	NPD8151	Discontinued
0.7853	Intermediate Similarity	NPD6823	Phase 2
0.7836	Intermediate Similarity	NPD4380	Phase 2
0.7821	Intermediate Similarity	NPD3818	Discontinued
0.7811	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD7075	Discontinued
0.7747	Intermediate Similarity	NPD6559	Discontinued
0.7709	Intermediate Similarity	NPD6166	Phase 2
0.7709	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD3787	Discontinued
0.7676	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD7473	Discontinued
0.764	Intermediate Similarity	NPD6959	Discontinued
0.7626	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7626	Intermediate Similarity	NPD7783	Phase 2
0.76	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD7819	Suspended
0.7598	Intermediate Similarity	NPD6232	Discontinued
0.7557	Intermediate Similarity	NPD5402	Approved
0.7543	Intermediate Similarity	NPD6801	Discontinued
0.754	Intermediate Similarity	NPD8434	Phase 2
0.7527	Intermediate Similarity	NPD7799	Discontinued
0.75	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD5844	Phase 1
0.7459	Intermediate Similarity	NPD8368	Discontinued
0.7432	Intermediate Similarity	NPD7228	Approved
0.7405	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD5494	Approved
0.7368	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD8059	Phase 3
0.7368	Intermediate Similarity	NPD6190	Approved
0.7366	Intermediate Similarity	NPD7685	Pre-registration
0.736	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD3817	Phase 2
0.7345	Intermediate Similarity	NPD1934	Approved
0.7341	Intermediate Similarity	NPD2534	Approved
0.7341	Intermediate Similarity	NPD2532	Approved
0.7341	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD2533	Approved
0.734	Intermediate Similarity	NPD8407	Phase 2
0.7321	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD3882	Suspended
0.7303	Intermediate Similarity	NPD2801	Approved
0.7297	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD7390	Discontinued
0.7273	Intermediate Similarity	NPD3226	Approved
0.7257	Intermediate Similarity	NPD5403	Approved
0.7241	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD7266	Discontinued
0.7232	Intermediate Similarity	NPD6599	Discontinued
0.7225	Intermediate Similarity	NPD3300	Phase 2
0.7222	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD8455	Phase 2
0.7188	Intermediate Similarity	NPD8361	Approved
0.7188	Intermediate Similarity	NPD8360	Approved
0.7188	Intermediate Similarity	NPD8435	Approved
0.7175	Intermediate Similarity	NPD7458	Discontinued
0.7143	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5401	Approved
0.7135	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD2346	Discontinued
0.7121	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD1512	Approved
0.7095	Intermediate Similarity	NPD7411	Suspended
0.709	Intermediate Similarity	NPD7240	Approved
0.7086	Intermediate Similarity	NPD6799	Approved
0.7083	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD7584	Approved
0.7076	Intermediate Similarity	NPD5408	Approved
0.7076	Intermediate Similarity	NPD5405	Approved
0.7076	Intermediate Similarity	NPD5406	Approved
0.7076	Intermediate Similarity	NPD5404	Approved
0.7071	Intermediate Similarity	NPD8285	Discontinued
0.7056	Intermediate Similarity	NPD37	Approved
0.7049	Intermediate Similarity	NPD6234	Discontinued
0.7033	Intermediate Similarity	NPD4966	Approved
0.7033	Intermediate Similarity	NPD4965	Approved
0.7033	Intermediate Similarity	NPD4967	Phase 2
0.7018	Intermediate Similarity	NPD1510	Phase 2
0.7018	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD1465	Phase 2
0.6994	Remote Similarity	NPD1549	Phase 2
0.6994	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD1511	Approved
0.6981	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD2935	Discontinued
0.697	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.697	Remote Similarity	NPD8485	Approved
0.697	Remote Similarity	NPD1470	Approved
0.6963	Remote Similarity	NPD36	Approved
0.6963	Remote Similarity	NPD4955	Approved
0.6963	Remote Similarity	NPD5026	Approved
0.6963	Remote Similarity	NPD5034	Approved
0.6963	Remote Similarity	NPD4954	Approved
0.6963	Remote Similarity	NPD5028	Approved
0.6954	Remote Similarity	NPD6674	Discontinued
0.694	Remote Similarity	NPD7768	Phase 2
0.6936	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD5710	Approved
0.6935	Remote Similarity	NPD5711	Approved
0.6932	Remote Similarity	NPD7236	Approved
0.6927	Remote Similarity	NPD7239	Suspended
0.6923	Remote Similarity	NPD7930	Approved
0.6914	Remote Similarity	NPD3750	Approved
0.6914	Remote Similarity	NPD8166	Discontinued
0.6914	Remote Similarity	NPD4628	Phase 3
0.6911	Remote Similarity	NPD5030	Phase 2
0.6907	Remote Similarity	NPD5037	Approved
0.6907	Remote Similarity	NPD5038	Approved
0.6907	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD3749	Approved
0.6901	Remote Similarity	NPD1607	Approved
0.6898	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD8366	Approved
0.6887	Remote Similarity	NPD7907	Approved
0.6882	Remote Similarity	NPD1247	Approved
0.6882	Remote Similarity	NPD943	Approved
0.6879	Remote Similarity	NPD2796	Approved
0.6865	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6856	Remote Similarity	NPD5036	Approved
0.6842	Remote Similarity	NPD230	Phase 1
0.6839	Remote Similarity	NPD5035	Approved
0.6833	Remote Similarity	NPD1653	Approved
0.6818	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6791	Remote Similarity	NPD7199	Phase 2
0.6784	Remote Similarity	NPD1240	Approved
0.6782	Remote Similarity	NPD6099	Approved
0.6782	Remote Similarity	NPD6100	Approved
0.6778	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6777	Remote Similarity	NPD8404	Phase 2
0.6774	Remote Similarity	NPD919	Approved
0.6765	Remote Similarity	NPD7680	Approved
0.6761	Remote Similarity	NPD2800	Approved
0.6759	Remote Similarity	NPD8491	Approved
0.6733	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD1201	Approved
0.672	Remote Similarity	NPD3926	Phase 2
0.6715	Remote Similarity	NPD7585	Approved
0.6706	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD6651	Approved
0.67	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD7999	Approved
0.6667	Remote Similarity	NPD2313	Discontinued
0.6667	Remote Similarity	NPD7583	Approved
0.6667	Remote Similarity	NPD3764	Approved
0.6667	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6649	Remote Similarity	NPD5027	Approved
0.6649	Remote Similarity	NPD5029	Approved
0.6649	Remote Similarity	NPD5031	Approved
0.6636	Remote Similarity	NPD4665	Approved
0.6636	Remote Similarity	NPD4111	Phase 1
0.6629	Remote Similarity	NPD3748	Approved
0.6627	Remote Similarity	NPD2798	Approved

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data