NPASS Compound

Structure

CID108487 OpenBabel06191715462D 60 67 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 -8.6603 2.0000 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 -9.5263 4.5000 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 -8.6603 3.0000 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 -8.6603 5.0000 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 -9.5263 3.5000 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 -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 -6.0622 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 1 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 -8.6603 6.0000 0.0000 N 0 0 0 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 -10.3923 3.0000 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 -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 -7.7942 3.5000 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 -6.9282 5.0000 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 6 7 2 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 42 1 0 0 0 0 14 25 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 41 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 1 1 6 0 0 0 18 26 1 0 0 0 0 18 55 1 0 0 0 0 19 2 1 1 0 0 0 19 27 1 0 0 0 0 19 57 1 0 0 0 0 20 3 1 6 0 0 0 20 29 1 0 0 0 0 20 56 1 0 0 0 0 21 4 1 6 0 0 0 21 39 1 0 0 0 0 21 54 1 0 0 0 0 22 36 2 0 0 0 0 23 34 2 0 0 0 0 23 38 1 0 0 0 0 24 35 2 0 0 0 0 24 37 1 0 0 0 0 25 40 1 0 0 0 0 25 44 1 0 0 0 0 26 45 2 0 0 0 0 27 46 2 0 0 0 0 28 39 1 0 0 0 0 28 47 1 6 0 0 0 29 58 1 6 0 0 0 30 22 1 6 0 0 0 30 54 1 0 0 0 0 31 43 1 0 0 0 0 31 48 2 0 0 0 0 32 55 1 0 0 0 0 32 58 1 1 0 0 0 33 56 1 0 0 0 0 33 60 1 1 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 1 0 0 0 0 35 43 1 0 0 0 0 36 49 1 0 0 0 0 37 50 2 0 0 0 0 38 51 2 0 0 0 0 39 59 1 1 0 0 0 40 57 1 0 0 0 0 40 59 1 6 0 0 0 41 5 1 1 0 0 0 41 60 1 0 0 0 0 42 43 1 6 0 0 0 42 52 1 0 0 0 0 43 53 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	835.31
Volume:	803.835
LogP:	3.238
LogD:	1.5
LogS:	-2.985
# Rotatable Bonds:	7
TPSA:	261.05
# H-Bond Aceptor:	17
# H-Bond Donor:	7
# Rings:	8
# Heavy Atoms:	17

MedChem Properties

QED Drug-Likeness Score:	0.198
Synthetic Accessibility Score:	6.747
Fsp3:	0.535
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:	-6.006
MDCK Permeability:	1.8273260138812475e-05
Pgp-inhibitor:	0.637
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	0.474
20% Bioavailability (F20%):	0.882
30% Bioavailability (F30%):	0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.175
Plasma Protein Binding (PPB):	95.74868774414062%
Volume Distribution (VD):	0.417
Pgp-substrate:	4.256899833679199%

ADMET: Metabolism

CYP1A2-inhibitor:	0.009
CYP1A2-substrate:	0.933
CYP2C19-inhibitor:	0.039
CYP2C19-substrate:	0.109
CYP2C9-inhibitor:	0.179
CYP2C9-substrate:	0.067
CYP2D6-inhibitor:	0.001
CYP2D6-substrate:	0.061
CYP3A4-inhibitor:	0.662
CYP3A4-substrate:	0.851

ADMET: Excretion

Clearance (CL):	1.531
Half-life (T1/2):	0.274

ADMET: Toxicity

hERG Blockers:	0.057
Human Hepatotoxicity (H-HT):	0.258
Drug-inuced Liver Injury (DILI):	0.99
AMES Toxicity:	0.959
Rat Oral Acute Toxicity:	0.549
Maximum Recommended Daily Dose:	0.966
Skin Sensitization:	0.913
Carcinogencity:	0.533
Eye Corrosion:	0.003
Eye Irritation:	0.01
Respiratory Toxicity:	0.841

Download Data

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

Natural Product: NPC108487

Natural Product ID:	NPC108487
*Common Name:**	Saquayamycin I
IUPAC Name:	(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-5-[[(2R,6S)-3-amino-6-methyl-5-oxo-2H-pyran-2-yl]oxy]-4-hydroxy-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 I
Standard InCHIKey:	RECUFBMPGRDCCA-AAHBEHQBSA-N
Standard InCHI:	InChI=1S/C43H49NO16/c1-18-26(45)8-10-32(55-18)58-29-9-11-33(56-20(29)3)60-41(5)16-31(48)43(53)35-24(12-13-42(43,52)17-41)37(50)34-23(38(35)51)7-6-22(36(34)49)30-15-28(47)39(21(4)54-30)59-40-25(44)14-27(46)19(2)57-40/h6-8,10,12-14,18-21,28-30,32-33,39-40,47,49,52-53H,9,11,15-17,44H2,1-5H3/t18-,19-,20-,21+,28+,29-,30+,32-,33-,39+,40-,41-,42-,43-/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[C@@H]1O[C@@H](C)C(=O)C=C1N)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2071396
PubChem CID:	60201539
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.	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.	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	=	914.9	nM	PMID[548090]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	7943.0	nM	PMID[548090]

☑ 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 NPC108487 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	337
0.1-0.2	1554
0.2-0.3	3337
0.3-0.4	8842
0.4-0.5	9996
0.5-0.6	8731
0.6-0.7	8175
0.7-0.8	1664
0.8-0.85	32
0.85-0.9	21
0.9-0.95	6
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9777	High Similarity	NPC133775
0.9266	High Similarity	NPC266513
0.9157	High Similarity	NPC115447
0.9157	High Similarity	NPC470582
0.9157	High Similarity	NPC470581
0.9153	High Similarity	NPC470583
0.9153	High Similarity	NPC19056
0.905	High Similarity	NPC83331
0.9	High Similarity	NPC283980
0.9	High Similarity	NPC187441
0.8983	High Similarity	NPC470580
0.8933	High Similarity	NPC270027
0.8652	High Similarity	NPC470735
0.8652	High Similarity	NPC329647
0.8516	High Similarity	NPC183441
0.8486	Intermediate Similarity	NPC72783
0.8478	Intermediate Similarity	NPC176246
0.8444	Intermediate Similarity	NPC478026
0.8438	Intermediate Similarity	NPC314738
0.8438	Intermediate Similarity	NPC261012
0.8438	Intermediate Similarity	NPC109403
0.8424	Intermediate Similarity	NPC70862
0.8418	Intermediate Similarity	NPC315889
0.8415	Intermediate Similarity	NPC294501
0.837	Intermediate Similarity	NPC65118
0.8361	Intermediate Similarity	NPC478021
0.8359	Intermediate Similarity	NPC314941
0.8351	Intermediate Similarity	NPC131405
0.8343	Intermediate Similarity	NPC478020
0.8343	Intermediate Similarity	NPC478022
0.8342	Intermediate Similarity	NPC313274
0.8333	Intermediate Similarity	NPC315351
0.8333	Intermediate Similarity	NPC316412
0.8306	Intermediate Similarity	NPC175477
0.8272	Intermediate Similarity	NPC314672
0.8156	Intermediate Similarity	NPC478027
0.8135	Intermediate Similarity	NPC48474
0.8105	Intermediate Similarity	NPC313452
0.8103	Intermediate Similarity	NPC42286
0.8066	Intermediate Similarity	NPC53139
0.8054	Intermediate Similarity	NPC63470
0.8053	Intermediate Similarity	NPC315221
0.8049	Intermediate Similarity	NPC313582
0.8032	Intermediate Similarity	NPC307754
0.8032	Intermediate Similarity	NPC223735
0.8031	Intermediate Similarity	NPC478035
0.8021	Intermediate Similarity	NPC315619
0.8021	Intermediate Similarity	NPC87583
0.8011	Intermediate Similarity	NPC246274
0.7989	Intermediate Similarity	NPC198893
0.7989	Intermediate Similarity	NPC314489
0.7989	Intermediate Similarity	NPC46958
0.7989	Intermediate Similarity	NPC475246
0.7989	Intermediate Similarity	NPC232818
0.7958	Intermediate Similarity	NPC475161
0.7958	Intermediate Similarity	NPC477860
0.7949	Intermediate Similarity	NPC478034
0.7949	Intermediate Similarity	NPC321046
0.7937	Intermediate Similarity	NPC3718
0.7912	Intermediate Similarity	NPC208651
0.7912	Intermediate Similarity	NPC206641
0.7908	Intermediate Similarity	NPC470199
0.7908	Intermediate Similarity	NPC314459
0.7906	Intermediate Similarity	NPC58538
0.7895	Intermediate Similarity	NPC289876
0.7895	Intermediate Similarity	NPC102053
0.7884	Intermediate Similarity	NPC203751
0.7884	Intermediate Similarity	NPC154986
0.7884	Intermediate Similarity	NPC213052
0.7876	Intermediate Similarity	NPC224557
0.7876	Intermediate Similarity	NPC292706
0.7876	Intermediate Similarity	NPC148710
0.7865	Intermediate Similarity	NPC164047
0.7865	Intermediate Similarity	NPC470452
0.7865	Intermediate Similarity	NPC470453
0.7865	Intermediate Similarity	NPC197357
0.7865	Intermediate Similarity	NPC85316
0.7865	Intermediate Similarity	NPC470448
0.7853	Intermediate Similarity	NPC477683
0.7853	Intermediate Similarity	NPC477682
0.7845	Intermediate Similarity	NPC312482
0.7838	Intermediate Similarity	NPC187934
0.7838	Intermediate Similarity	NPC97637
0.7831	Intermediate Similarity	NPC30432
0.7831	Intermediate Similarity	NPC271385
0.7831	Intermediate Similarity	NPC5029
0.7831	Intermediate Similarity	NPC111536
0.7831	Intermediate Similarity	NPC76128
0.7828	Intermediate Similarity	NPC470197
0.7828	Intermediate Similarity	NPC282474
0.7828	Intermediate Similarity	NPC470200
0.7828	Intermediate Similarity	NPC470194
0.7828	Intermediate Similarity	NPC314687
0.7828	Intermediate Similarity	NPC316274
0.7828	Intermediate Similarity	NPC470196
0.7828	Intermediate Similarity	NPC470193
0.7828	Intermediate Similarity	NPC470195
0.7828	Intermediate Similarity	NPC470198
0.7819	Intermediate Similarity	NPC5319
0.7812	Intermediate Similarity	NPC84494
0.7812	Intermediate Similarity	NPC245059
0.7812	Intermediate Similarity	NPC153578
0.7812	Intermediate Similarity	NPC277710
0.7812	Intermediate Similarity	NPC299149
0.7812	Intermediate Similarity	NPC114257
0.7802	Intermediate Similarity	NPC3449
0.7801	Intermediate Similarity	NPC475233
0.7795	Intermediate Similarity	NPC64755
0.7789	Intermediate Similarity	NPC199357
0.7789	Intermediate Similarity	NPC85368
0.7789	Intermediate Similarity	NPC470336
0.7789	Intermediate Similarity	NPC470335
0.7784	Intermediate Similarity	NPC317544
0.7778	Intermediate Similarity	NPC314020
0.7778	Intermediate Similarity	NPC475407
0.7772	Intermediate Similarity	NPC208069
0.7767	Intermediate Similarity	NPC315253
0.7765	Intermediate Similarity	NPC112816
0.776	Intermediate Similarity	NPC283480
0.776	Intermediate Similarity	NPC148323
0.7755	Intermediate Similarity	NPC205721
0.7754	Intermediate Similarity	NPC102465
0.7753	Intermediate Similarity	NPC136878
0.7749	Intermediate Similarity	NPC294629
0.7749	Intermediate Similarity	NPC68381
0.7749	Intermediate Similarity	NPC186800
0.7749	Intermediate Similarity	NPC470667
0.7749	Intermediate Similarity	NPC63105
0.7742	Intermediate Similarity	NPC212099
0.7742	Intermediate Similarity	NPC101116
0.7742	Intermediate Similarity	NPC278329
0.7742	Intermediate Similarity	NPC146837
0.7737	Intermediate Similarity	NPC473113
0.7725	Intermediate Similarity	NPC259905
0.7725	Intermediate Similarity	NPC222455
0.7725	Intermediate Similarity	NPC328321
0.7725	Intermediate Similarity	NPC473096
0.7725	Intermediate Similarity	NPC473095
0.7722	Intermediate Similarity	NPC280753
0.7722	Intermediate Similarity	NPC44378
0.772	Intermediate Similarity	NPC212290
0.772	Intermediate Similarity	NPC470443
0.772	Intermediate Similarity	NPC473571
0.772	Intermediate Similarity	NPC126784
0.772	Intermediate Similarity	NPC473682
0.772	Intermediate Similarity	NPC241423
0.772	Intermediate Similarity	NPC110941
0.772	Intermediate Similarity	NPC470444
0.7717	Intermediate Similarity	NPC472889
0.7717	Intermediate Similarity	NPC257309
0.7717	Intermediate Similarity	NPC29552
0.7708	Intermediate Similarity	NPC14187
0.7708	Intermediate Similarity	NPC292019
0.7708	Intermediate Similarity	NPC470949
0.7708	Intermediate Similarity	NPC48984
0.7708	Intermediate Similarity	NPC469345
0.7708	Intermediate Similarity	NPC202908
0.7708	Intermediate Similarity	NPC65563
0.7708	Intermediate Similarity	NPC122467
0.7705	Intermediate Similarity	NPC192219
0.7705	Intermediate Similarity	NPC174599
0.7705	Intermediate Similarity	NPC82190
0.7704	Intermediate Similarity	NPC105591
0.7704	Intermediate Similarity	NPC174486
0.7704	Intermediate Similarity	NPC282636
0.7704	Intermediate Similarity	NPC294863
0.7697	Intermediate Similarity	NPC474630
0.7696	Intermediate Similarity	NPC469393
0.7696	Intermediate Similarity	NPC470438
0.7696	Intermediate Similarity	NPC472054
0.7696	Intermediate Similarity	NPC25724
0.7696	Intermediate Similarity	NPC98776
0.7692	Intermediate Similarity	NPC106700
0.7692	Intermediate Similarity	NPC470455
0.7692	Intermediate Similarity	NPC75574
0.7692	Intermediate Similarity	NPC470451
0.7689	Intermediate Similarity	NPC252156
0.7688	Intermediate Similarity	NPC471493
0.7677	Intermediate Similarity	NPC264302
0.7672	Intermediate Similarity	NPC473094
0.7668	Intermediate Similarity	NPC47191
0.7668	Intermediate Similarity	NPC168584
0.7668	Intermediate Similarity	NPC89052
0.7668	Intermediate Similarity	NPC251417
0.7668	Intermediate Similarity	NPC470334
0.766	Intermediate Similarity	NPC472049
0.766	Intermediate Similarity	NPC178281
0.7656	Intermediate Similarity	NPC232412
0.7656	Intermediate Similarity	NPC86809
0.7656	Intermediate Similarity	NPC19108
0.7656	Intermediate Similarity	NPC476472
0.7656	Intermediate Similarity	NPC108202
0.7656	Intermediate Similarity	NPC146803
0.7656	Intermediate Similarity	NPC294815
0.7656	Intermediate Similarity	NPC473327
0.7656	Intermediate Similarity	NPC98667
0.7656	Intermediate Similarity	NPC470454
0.7656	Intermediate Similarity	NPC220173
0.7656	Intermediate Similarity	NPC199533
0.7656	Intermediate Similarity	NPC294149

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 NPC108487 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	266
0.1-0.2	784
0.2-0.3	1603
0.3-0.4	2943
0.4-0.5	2374
0.5-0.6	922
0.6-0.7	205
0.7-0.8	31
0.8-0.85	18
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8824	High Similarity	NPD7699	Phase 2
0.8824	High Similarity	NPD7700	Phase 2
0.8663	High Similarity	NPD6534	Approved
0.8663	High Similarity	NPD6535	Approved
0.8594	High Similarity	NPD7696	Phase 3
0.8594	High Similarity	NPD7698	Approved
0.8594	High Similarity	NPD7697	Approved
0.8454	Intermediate Similarity	NPD7871	Phase 2
0.8454	Intermediate Similarity	NPD7870	Phase 2
0.8438	Intermediate Similarity	NPD6778	Approved
0.8438	Intermediate Similarity	NPD6777	Approved
0.8438	Intermediate Similarity	NPD6781	Approved
0.8438	Intermediate Similarity	NPD6780	Approved
0.8438	Intermediate Similarity	NPD6776	Approved
0.8438	Intermediate Similarity	NPD6782	Approved
0.8438	Intermediate Similarity	NPD6779	Approved
0.8359	Intermediate Similarity	NPD8320	Phase 1
0.8359	Intermediate Similarity	NPD8319	Approved
0.8342	Intermediate Similarity	NPD8150	Discontinued
0.8308	Intermediate Similarity	NPD7435	Discontinued
0.8263	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8232	Intermediate Similarity	NPD7701	Phase 2
0.82	Intermediate Similarity	NPD7801	Approved
0.806	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.806	Intermediate Similarity	NPD7874	Approved
0.8031	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.8031	Intermediate Similarity	NPD6212	Phase 3
0.8031	Intermediate Similarity	NPD6213	Phase 3
0.798	Intermediate Similarity	NPD6823	Phase 2
0.7933	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD7783	Phase 2
0.7833	Intermediate Similarity	NPD8151	Discontinued
0.7819	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7772	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7749	Intermediate Similarity	NPD7808	Phase 3
0.7696	Intermediate Similarity	NPD7251	Discontinued
0.7644	Intermediate Similarity	NPD6797	Phase 2
0.7617	Intermediate Similarity	NPD8312	Approved
0.7617	Intermediate Similarity	NPD8313	Approved
0.75	Intermediate Similarity	NPD8059	Phase 3
0.75	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7472	Approved
0.7448	Intermediate Similarity	NPD7054	Approved
0.7424	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD8368	Discontinued
0.7409	Intermediate Similarity	NPD7074	Phase 3
0.7396	Intermediate Similarity	NPD3751	Discontinued
0.7385	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD8407	Phase 2
0.7225	Intermediate Similarity	NPD7584	Approved
0.7216	Intermediate Similarity	NPD3818	Discontinued
0.7204	Intermediate Similarity	NPD4380	Phase 2
0.7179	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD7075	Discontinued
0.7157	Intermediate Similarity	NPD6559	Discontinued
0.715	Intermediate Similarity	NPD7930	Approved
0.7113	Intermediate Similarity	NPD6166	Phase 2
0.7113	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD8366	Approved
0.7104	Intermediate Similarity	NPD3300	Phase 2
0.71	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD3787	Discontinued
0.7079	Intermediate Similarity	NPD8435	Approved
0.7079	Intermediate Similarity	NPD8361	Approved
0.7079	Intermediate Similarity	NPD8360	Approved
0.7077	Intermediate Similarity	NPD7473	Discontinued
0.7065	Intermediate Similarity	NPD8434	Phase 2
0.7053	Intermediate Similarity	NPD5402	Approved
0.7053	Intermediate Similarity	NPD8285	Discontinued
0.7047	Intermediate Similarity	NPD6959	Discontinued
0.7041	Intermediate Similarity	NPD7799	Discontinued
0.7035	Intermediate Similarity	NPD5026	Approved
0.7035	Intermediate Similarity	NPD5028	Approved
0.7035	Intermediate Similarity	NPD4954	Approved
0.7035	Intermediate Similarity	NPD5034	Approved
0.7035	Intermediate Similarity	NPD36	Approved
0.7035	Intermediate Similarity	NPD4955	Approved
0.7028	Intermediate Similarity	NPD7585	Approved
0.7019	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD6232	Discontinued
0.7	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7819	Suspended
0.6985	Remote Similarity	NPD5030	Phase 2
0.6982	Remote Similarity	NPD8491	Approved
0.6981	Remote Similarity	NPD7583	Approved
0.698	Remote Similarity	NPD5038	Approved
0.698	Remote Similarity	NPD5037	Approved
0.6971	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD6801	Discontinued
0.6935	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD7999	Approved
0.6931	Remote Similarity	NPD5036	Approved
0.6919	Remote Similarity	NPD5844	Phase 1
0.6911	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD8485	Approved
0.6869	Remote Similarity	NPD7228	Approved
0.6853	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6849	Remote Similarity	NPD8404	Phase 2
0.6837	Remote Similarity	NPD5710	Approved
0.6837	Remote Similarity	NPD5711	Approved
0.6832	Remote Similarity	NPD5035	Approved
0.6821	Remote Similarity	NPD5494	Approved
0.6816	Remote Similarity	NPD7685	Pre-registration
0.6816	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6814	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7907	Approved
0.68	Remote Similarity	NPD8469	Approved
0.6788	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD3817	Phase 2
0.6774	Remote Similarity	NPD6190	Approved
0.6772	Remote Similarity	NPD5403	Approved
0.6771	Remote Similarity	NPD1934	Approved
0.6755	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD2532	Approved
0.6755	Remote Similarity	NPD2533	Approved
0.6755	Remote Similarity	NPD2534	Approved
0.6753	Remote Similarity	NPD3882	Suspended
0.6736	Remote Similarity	NPD2801	Approved
0.6736	Remote Similarity	NPD8455	Phase 2
0.6733	Remote Similarity	NPD5027	Approved
0.6733	Remote Similarity	NPD5031	Approved
0.6733	Remote Similarity	NPD5029	Approved
0.6721	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD8067	Phase 3
0.6702	Remote Similarity	NPD7390	Discontinued
0.6702	Remote Similarity	NPD3226	Approved
0.6667	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6599	Discontinued
0.6667	Remote Similarity	NPD5401	Approved
0.6667	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.665	Remote Similarity	NPD7240	Approved
0.6649	Remote Similarity	NPD7266	Discontinued
0.663	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.662	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6615	Remote Similarity	NPD7458	Discontinued
0.66	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.659	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD5039	Approved
0.6562	Remote Similarity	NPD4665	Approved
0.6562	Remote Similarity	NPD4111	Phase 1
0.6559	Remote Similarity	NPD2346	Discontinued
0.6557	Remote Similarity	NPD7282	Approved
0.6546	Remote Similarity	NPD7411	Suspended
0.6545	Remote Similarity	NPD1512	Approved
0.6543	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD4914	Approved
0.6537	Remote Similarity	NPD5032	Approved
0.6526	Remote Similarity	NPD6799	Approved
0.6524	Remote Similarity	NPD5968	Phase 3
0.6515	Remote Similarity	NPD6234	Discontinued
0.6513	Remote Similarity	NPD37	Approved
0.6505	Remote Similarity	NPD5408	Approved
0.6505	Remote Similarity	NPD5406	Approved
0.6505	Remote Similarity	NPD5404	Approved
0.6505	Remote Similarity	NPD5405	Approved
0.6503	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD4967	Phase 2
0.6497	Remote Similarity	NPD4966	Approved
0.6497	Remote Similarity	NPD4965	Approved
0.6492	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.648	Remote Similarity	NPD1465	Phase 2
0.6479	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD7239	Suspended
0.6475	Remote Similarity	NPD8461	Discontinued
0.6471	Remote Similarity	NPD4956	Approved
0.6452	Remote Similarity	NPD1510	Phase 2
0.6452	Remote Similarity	NPD651	Clinical (unspecified phase)
0.644	Remote Similarity	NPD1511	Approved
0.6436	Remote Similarity	NPD1549	Phase 2
0.6436	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6836	Approved
0.6417	Remote Similarity	NPD2935	Discontinued
0.6414	Remote Similarity	NPD7768	Phase 2
0.6406	Remote Similarity	NPD4386	Approved
0.6406	Remote Similarity	NPD4387	Approved
0.6402	Remote Similarity	NPD6674	Discontinued
0.6389	Remote Similarity	NPD1470	Approved
0.6387	Remote Similarity	NPD7236	Approved
0.6386	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6383	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD3749	Approved
0.6377	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD3750	Approved
0.6368	Remote Similarity	NPD4628	Phase 3
0.6368	Remote Similarity	NPD8166	Discontinued
0.6368	Remote Similarity	NPD8462	Phase 1
0.6368	Remote Similarity	NPD1247	Approved
0.6359	Remote Similarity	NPD3455	Phase 2
0.6359	Remote Similarity	NPD2493	Approved
0.6359	Remote Similarity	NPD2649	Approved
0.6359	Remote Similarity	NPD2494	Approved
0.6359	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD2651	Approved
0.635	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD6844	Discontinued

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