NPASS Compound

Structure

NPC475024 OpenBabel07101719522D 78 83 0 0 1 0 0 0 0 0999 V2000 2.8368 4.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 4.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 -3.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 -2.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 3.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -1.8965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 3.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 4.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -3.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -3.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -1.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5363 6.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3107 0.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7483 6.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9907 -0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5363 5.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7330 1.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 6.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0930 -0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 4.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 -2.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 2.8772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7779 -1.1593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7483 4.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8353 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 5.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5153 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 4.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0400 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 1.7885 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7693 1.2517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0367 1.7885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1489 3.3164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3221 -0.9683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1777 -1.3464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3843 3.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 0.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 2.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 -1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 2.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 -1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 3.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8082 -0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -0.7833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7483 4.0633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2576 1.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 2.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4045 -0.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 4.9732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6177 0.2921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3843 2.6984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 1.5493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 2.3678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 3.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -1.3464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -1.6134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 4.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8223 -0.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 3.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 0.1565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 3.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1862 -2.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 3.1788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 -2.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 4.0837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3843 -1.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -0.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 2.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 -1.3824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 7 60 1 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 10 63 1 0 0 0 0 11 77 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 29 2 0 0 0 0 17 30 2 0 0 0 0 18 31 2 0 0 0 0 19 32 2 0 0 0 0 20 33 1 0 0 0 0 20 52 2 0 0 0 0 21 34 1 0 0 0 0 21 53 2 0 0 0 0 22 36 1 0 0 0 0 22 75 1 0 0 0 0 23 35 1 0 0 0 0 23 76 1 0 0 0 0 24 78 1 0 0 0 0 27 5 1 6 0 0 0 27 45 1 0 0 0 0 27 54 1 0 0 0 0 28 6 1 1 0 0 0 28 46 1 0 0 0 0 28 55 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 41 1 0 0 0 0 33 56 2 0 0 0 0 34 42 1 0 0 0 0 34 57 2 0 0 0 0 35 43 1 0 0 0 0 35 58 1 6 0 0 0 36 44 1 0 0 0 0 36 59 1 1 0 0 0 37 24 1 1 0 0 0 37 47 1 0 0 0 0 37 60 1 0 0 0 0 38 25 1 1 0 0 0 38 49 1 0 0 0 0 38 61 1 0 0 0 0 39 26 1 6 0 0 0 39 50 1 0 0 0 0 39 62 1 0 0 0 0 40 48 1 6 0 0 0 40 51 1 0 0 0 0 40 63 1 0 0 0 0 41 58 2 3 0 0 0 41 64 1 0 0 0 0 42 59 2 3 0 0 0 42 65 1 0 0 0 0 43 54 2 3 0 0 0 43 66 1 0 0 0 0 44 55 2 3 0 0 0 44 67 1 0 0 0 0 45 60 1 0 0 0 0 45 68 2 0 0 0 0 46 63 1 0 0 0 0 46 69 2 0 0 0 0 47 61 1 0 0 0 0 47 70 2 0 0 0 0 48 62 1 0 0 0 0 48 71 2 0 0 0 0 49 72 2 0 0 0 0 49 75 1 0 0 0 0 50 73 2 0 0 0 0 50 76 1 0 0 0 0 51 77 1 0 0 0 0 51 78 1 1 0 0 0 74 78 2 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1116.42
Volume:	1069.836
LogP:	1.338
LogD:	1.147
LogS:	-5.211
# Rotatable Bonds:	9
TPSA:	324.86
# H-Bond Aceptor:	25
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	27

MedChem Properties

QED Drug-Likeness Score:	0.136
Synthetic Accessibility Score:	7.374
Fsp3:	0.49
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:	-5.872
MDCK Permeability:	5.570967914536595e-06
Pgp-inhibitor:	1.0
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	0.184
20% Bioavailability (F20%):	0.266
30% Bioavailability (F30%):	0.346

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.146
Plasma Protein Binding (PPB):	80.5970687866211%
Volume Distribution (VD):	0.288
Pgp-substrate:	18.013748168945312%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.016
CYP2C19-inhibitor:	0.013
CYP2C19-substrate:	0.039
CYP2C9-inhibitor:	0.016
CYP2C9-substrate:	0.006
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.042
CYP3A4-inhibitor:	0.191
CYP3A4-substrate:	0.146

ADMET: Excretion

Clearance (CL):	2.874
Half-life (T1/2):	0.124

ADMET: Toxicity

hERG Blockers:	0.014
Human Hepatotoxicity (H-HT):	0.998
Drug-inuced Liver Injury (DILI):	0.999
AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.001
Maximum Recommended Daily Dose:	0.786
Skin Sensitization:	0.041
Carcinogencity:	0.017
Eye Corrosion:	0.003
Eye Irritation:	0.002
Respiratory Toxicity:	0.72

Download Data

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

Natural Product: NPC475024

Natural Product ID:	NPC475024
*Common Name:**	Fd-991
IUPAC Name:	N-[(1R,4S,7R,11S,14R,17S,20R,24S,29S)-2,4,12,15,17,25-hexamethyl-29-methylsulfanyl-3,6,10,13,16,19,23,26,28-nonaoxo-11,24-di(propan-2-yl)-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28$l^{4}-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-20-yl]quinoxaline-2-carboxamide
Synonyms:
Standard InCHIKey:	PGTMCLHRBMVVPB-PEAMLOQUSA-N
Standard InCHI:	InChI=1S/C51H64N12O13S2/c1-25(2)38-49(72)75-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)76-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-78(74)51(40)77-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37-,38-,39-,40+,51-,78?/m0/s1
SMILES:	CC1C(=O)N(C2CS(=O)C(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL492595
PubChem CID:	44582410
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0001813] Peptidomimetics [CHEMONTID:0001961] Depsipeptides [CHEMONTID:0001994] Cyclic depsipeptides

*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	4
MIC	4
Others	20

Activity Type	# Activity
Cell Line	4
Organism	24

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	0.2	ug.mL-1	PMID[470213]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	0.2	ug.mL-1	PMID[470213]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	0.2	ug.mL-1	PMID[470213]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	400.0	nM	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	1790.0	nM	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	7.17	uM	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	900.0	nM	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	3.58	uM	PMID[470214]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	220.0	nM	PMID[470214]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MBC	>	14.0	uM	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	log10CFU/ml	=	-1.35	n.a.	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	log10CFU/ml	=	-1.09	n.a.	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	log10CFU/ml	=	-3.39	n.a.	PMID[470214]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	log10CFU/ml	=	0.69	n.a.	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	log10CFU/ml	=	-2.15	n.a.	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	log10CFU/ml	=	-2.24	n.a.	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	log10CFU/ml	=	-3.24	n.a.	PMID[470214]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	log10CFU/ml	=	-1.04	n.a.	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBEC	>	4.0	uM	PMID[470214]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBEC	=	3.6	uM	PMID[470214]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MBEC	>	4.0	uM	PMID[470214]

☑ 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 NPC475024 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	359
0.1-0.2	5078
0.2-0.3	23499
0.3-0.4	7837
0.4-0.5	3175
0.5-0.6	2525
0.6-0.7	210
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9837	High Similarity	NPC314930
0.9837	High Similarity	NPC214827
0.9622	High Similarity	NPC182507
0.9565	High Similarity	NPC313421
0.7222	Intermediate Similarity	NPC31385
0.7222	Intermediate Similarity	NPC75726
0.7222	Intermediate Similarity	NPC110602
0.7191	Intermediate Similarity	NPC316110
0.7191	Intermediate Similarity	NPC315893
0.7191	Intermediate Similarity	NPC313587
0.7111	Intermediate Similarity	NPC186351
0.707	Intermediate Similarity	NPC316403
0.7009	Intermediate Similarity	NPC253987
0.6982	Remote Similarity	NPC281049
0.6951	Remote Similarity	NPC315804
0.6951	Remote Similarity	NPC313804
0.6915	Remote Similarity	NPC469938
0.6852	Remote Similarity	NPC143325
0.684	Remote Similarity	NPC477516
0.6838	Remote Similarity	NPC478029
0.6833	Remote Similarity	NPC75634
0.6798	Remote Similarity	NPC19170
0.6758	Remote Similarity	NPC323927
0.6752	Remote Similarity	NPC478028
0.671	Remote Similarity	NPC297862
0.6697	Remote Similarity	NPC478158
0.6696	Remote Similarity	NPC478157
0.6681	Remote Similarity	NPC64216
0.6651	Remote Similarity	NPC117244
0.6651	Remote Similarity	NPC473763
0.6636	Remote Similarity	NPC294693
0.6619	Remote Similarity	NPC94752
0.6601	Remote Similarity	NPC91895
0.6598	Remote Similarity	NPC153400
0.6587	Remote Similarity	NPC478013
0.6565	Remote Similarity	NPC478141
0.6544	Remote Similarity	NPC212213
0.6538	Remote Similarity	NPC24864
0.6532	Remote Similarity	NPC54420
0.6526	Remote Similarity	NPC329961
0.6524	Remote Similarity	NPC476491
0.652	Remote Similarity	NPC470731
0.6513	Remote Similarity	NPC285343
0.6504	Remote Similarity	NPC317752
0.65	Remote Similarity	NPC476874
0.6485	Remote Similarity	NPC178664
0.6484	Remote Similarity	NPC478012
0.6484	Remote Similarity	NPC478011
0.6481	Remote Similarity	NPC319232
0.6481	Remote Similarity	NPC24370
0.6473	Remote Similarity	NPC162860
0.6468	Remote Similarity	NPC473640
0.6468	Remote Similarity	NPC314056
0.6466	Remote Similarity	NPC476817
0.6465	Remote Similarity	NPC165538
0.646	Remote Similarity	NPC318299
0.6459	Remote Similarity	NPC314176
0.6456	Remote Similarity	NPC220852
0.6455	Remote Similarity	NPC475506
0.6453	Remote Similarity	NPC477975
0.6449	Remote Similarity	NPC122427
0.6425	Remote Similarity	NPC155143
0.6425	Remote Similarity	NPC193761
0.6422	Remote Similarity	NPC155444
0.6422	Remote Similarity	NPC327095
0.6422	Remote Similarity	NPC312942
0.6421	Remote Similarity	NPC328029
0.6402	Remote Similarity	NPC255909
0.6395	Remote Similarity	NPC40455
0.6393	Remote Similarity	NPC239954
0.6393	Remote Similarity	NPC474916
0.6387	Remote Similarity	NPC323752
0.6377	Remote Similarity	NPC477976
0.6375	Remote Similarity	NPC28945
0.6364	Remote Similarity	NPC293917
0.6364	Remote Similarity	NPC50997
0.6364	Remote Similarity	NPC14325
0.6364	Remote Similarity	NPC160127
0.6364	Remote Similarity	NPC28848
0.6364	Remote Similarity	NPC100321
0.636	Remote Similarity	NPC54744
0.6359	Remote Similarity	NPC198673
0.6356	Remote Similarity	NPC56109
0.6356	Remote Similarity	NPC191382
0.6351	Remote Similarity	NPC57398
0.6345	Remote Similarity	NPC165743
0.6345	Remote Similarity	NPC89987
0.6343	Remote Similarity	NPC129909
0.6341	Remote Similarity	NPC56233
0.6339	Remote Similarity	NPC238457
0.6333	Remote Similarity	NPC12649
0.633	Remote Similarity	NPC20593
0.6326	Remote Similarity	NPC213629
0.6326	Remote Similarity	NPC182814
0.6324	Remote Similarity	NPC478182
0.6321	Remote Similarity	NPC143533
0.6321	Remote Similarity	NPC161143
0.6318	Remote Similarity	NPC168911
0.6318	Remote Similarity	NPC171317
0.6318	Remote Similarity	NPC265576
0.6318	Remote Similarity	NPC63279
0.6316	Remote Similarity	NPC203754
0.6316	Remote Similarity	NPC150048
0.6304	Remote Similarity	NPC147983
0.6304	Remote Similarity	NPC470732
0.6304	Remote Similarity	NPC177996
0.6303	Remote Similarity	NPC475969
0.6303	Remote Similarity	NPC475859
0.6292	Remote Similarity	NPC297642
0.6291	Remote Similarity	NPC470003
0.6291	Remote Similarity	NPC228835
0.6274	Remote Similarity	NPC219963
0.6267	Remote Similarity	NPC127647
0.6261	Remote Similarity	NPC477175
0.6261	Remote Similarity	NPC326363
0.6261	Remote Similarity	NPC470730
0.6256	Remote Similarity	NPC107077
0.6256	Remote Similarity	NPC223791
0.625	Remote Similarity	NPC314270
0.625	Remote Similarity	NPC61435
0.6245	Remote Similarity	NPC193370
0.624	Remote Similarity	NPC314882
0.6231	Remote Similarity	NPC321939
0.6228	Remote Similarity	NPC123839
0.6225	Remote Similarity	NPC25899
0.6224	Remote Similarity	NPC325976
0.6218	Remote Similarity	NPC33949
0.6211	Remote Similarity	NPC125181
0.6211	Remote Similarity	NPC242872
0.6211	Remote Similarity	NPC263117
0.6206	Remote Similarity	NPC478006
0.6203	Remote Similarity	NPC477633
0.6201	Remote Similarity	NPC320968
0.6201	Remote Similarity	NPC124636
0.6197	Remote Similarity	NPC161887
0.6197	Remote Similarity	NPC266551
0.6195	Remote Similarity	NPC317373
0.6195	Remote Similarity	NPC475288
0.6187	Remote Similarity	NPC315467
0.6186	Remote Similarity	NPC318020
0.6181	Remote Similarity	NPC477974
0.618	Remote Similarity	NPC473310
0.618	Remote Similarity	NPC197141
0.6179	Remote Similarity	NPC11126
0.6176	Remote Similarity	NPC293487
0.6174	Remote Similarity	NPC251036
0.6168	Remote Similarity	NPC48938
0.6163	Remote Similarity	NPC478009
0.6163	Remote Similarity	NPC478010
0.616	Remote Similarity	NPC125597
0.6157	Remote Similarity	NPC311858
0.6157	Remote Similarity	NPC90415
0.6151	Remote Similarity	NPC472435
0.615	Remote Similarity	NPC327592
0.615	Remote Similarity	NPC473376
0.615	Remote Similarity	NPC472259
0.6147	Remote Similarity	NPC234078
0.6147	Remote Similarity	NPC221100
0.6143	Remote Similarity	NPC192674
0.6142	Remote Similarity	NPC472436
0.614	Remote Similarity	NPC266249
0.614	Remote Similarity	NPC66699
0.614	Remote Similarity	NPC207851
0.6137	Remote Similarity	NPC79386
0.6133	Remote Similarity	NPC328596
0.6133	Remote Similarity	NPC328318
0.6131	Remote Similarity	NPC302159
0.6129	Remote Similarity	NPC328798
0.6129	Remote Similarity	NPC206251
0.6129	Remote Similarity	NPC472323
0.6129	Remote Similarity	NPC74382
0.6121	Remote Similarity	NPC477979
0.612	Remote Similarity	NPC478030
0.6117	Remote Similarity	NPC48192
0.6116	Remote Similarity	NPC141053
0.6111	Remote Similarity	NPC477714
0.6109	Remote Similarity	NPC57994
0.6109	Remote Similarity	NPC289299
0.6109	Remote Similarity	NPC244536
0.6106	Remote Similarity	NPC41717
0.6106	Remote Similarity	NPC478183
0.6104	Remote Similarity	NPC118940
0.6102	Remote Similarity	NPC471506
0.6101	Remote Similarity	NPC103119
0.61	Remote Similarity	NPC474877
0.6096	Remote Similarity	NPC473362
0.6096	Remote Similarity	NPC166492
0.6093	Remote Similarity	NPC472104
0.6093	Remote Similarity	NPC243058
0.6093	Remote Similarity	NPC325093
0.6087	Remote Similarity	NPC478184
0.6085	Remote Similarity	NPC24594
0.6085	Remote Similarity	NPC280852
0.6085	Remote Similarity	NPC472122
0.6082	Remote Similarity	NPC29702
0.6065	Remote Similarity	NPC284678
0.6065	Remote Similarity	NPC472119
0.6065	Remote Similarity	NPC203635
0.6063	Remote Similarity	NPC226202
0.6062	Remote Similarity	NPC143977

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 NPC475024 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	162
0.1-0.2	650
0.2-0.3	1247
0.3-0.4	2383
0.4-0.5	2565
0.5-0.6	1902
0.6-0.7	241
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7217	Intermediate Similarity	NPD4905	Approved
0.7217	Intermediate Similarity	NPD4906	Approved
0.7217	Intermediate Similarity	NPD7712	Clinical (unspecified phase)
0.7217	Intermediate Similarity	NPD4903	Approved
0.7183	Intermediate Similarity	NPD4904	Approved
0.7178	Intermediate Similarity	NPD2417	Approved
0.7178	Intermediate Similarity	NPD2416	Approved
0.7111	Intermediate Similarity	NPD8430	Approved
0.7101	Intermediate Similarity	NPD8246	Approved
0.7101	Intermediate Similarity	NPD8247	Approved
0.7085	Intermediate Similarity	NPD8356	Approved
0.7056	Intermediate Similarity	NPD8272	Phase 2
0.6923	Remote Similarity	NPD3433	Clinical (unspecified phase)
0.69	Remote Similarity	NPD754	Clinical (unspecified phase)
0.689	Remote Similarity	NPD1977	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD3288	Approved
0.6842	Remote Similarity	NPD8063	Discontinued
0.6842	Remote Similarity	NPD8289	Discontinued
0.6835	Remote Similarity	NPD4415	Approved
0.6829	Remote Similarity	NPD8408	Discontinued
0.682	Remote Similarity	NPD8169	Discontinued
0.6808	Remote Similarity	NPD4473	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD4959	Approved
0.6804	Remote Similarity	NPD4960	Approved
0.6802	Remote Similarity	NPD5679	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD5935	Discontinued
0.6774	Remote Similarity	NPD8072	Approved
0.6767	Remote Similarity	NPD4928	Approved
0.6767	Remote Similarity	NPD4930	Approved
0.6767	Remote Similarity	NPD4929	Approved
0.6763	Remote Similarity	NPD7483	Phase 2
0.6763	Remote Similarity	NPD7482	Phase 2
0.6759	Remote Similarity	NPD4962	Approved
0.6759	Remote Similarity	NPD4963	Approved
0.6757	Remote Similarity	NPD7195	Clinical (unspecified phase)
0.674	Remote Similarity	NPD6615	Clinical (unspecified phase)
0.673	Remote Similarity	NPD6626	Approved
0.6719	Remote Similarity	NPD7469	Discontinued
0.6716	Remote Similarity	NPD6044	Discontinued
0.6714	Remote Similarity	NPD7944	Discontinued
0.6713	Remote Similarity	NPD4961	Approved
0.6682	Remote Similarity	NPD3321	Discontinued
0.6682	Remote Similarity	NPD7903	Clinical (unspecified phase)
0.6681	Remote Similarity	NPD6173	Approved
0.6667	Remote Similarity	NPD7049	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3859	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD8104	Phase 3
0.6615	Remote Similarity	NPD7913	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD5046	Discontinued
0.6603	Remote Similarity	NPD6178	Phase 3
0.66	Remote Similarity	NPD6771	Discontinued
0.6584	Remote Similarity	NPD5636	Discontinued
0.6577	Remote Similarity	NPD8260	Approved
0.6575	Remote Similarity	NPD8073	Approved
0.6561	Remote Similarity	NPD7289	Clinical (unspecified phase)
0.6553	Remote Similarity	NPD3348	Phase 2
0.6552	Remote Similarity	NPD7711	Discontinued
0.6552	Remote Similarity	NPD5862	Discovery
0.6547	Remote Similarity	NPD3856	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD8117	Approved
0.6542	Remote Similarity	NPD8116	Phase 3
0.6528	Remote Similarity	NPD7061	Clinical (unspecified phase)
0.652	Remote Similarity	NPD4024	Phase 3
0.652	Remote Similarity	NPD4650	Approved
0.6513	Remote Similarity	NPD1661	Suspended
0.6507	Remote Similarity	NPD7867	Phase 1
0.6505	Remote Similarity	NPD158	Discontinued
0.6502	Remote Similarity	NPD4174	Clinical (unspecified phase)
0.6502	Remote Similarity	NPD8250	Phase 2
0.6491	Remote Similarity	NPD8406	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD5043	Discontinued
0.6481	Remote Similarity	NPD8075	Discontinued
0.648	Remote Similarity	NPD3575	Approved
0.648	Remote Similarity	NPD3576	Approved
0.6479	Remote Similarity	NPD8110	Clinical (unspecified phase)
0.6476	Remote Similarity	NPD7970	Approved
0.6476	Remote Similarity	NPD7971	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD3406	Suspended
0.6465	Remote Similarity	NPD6887	Clinical (unspecified phase)
0.6459	Remote Similarity	NPD6515	Clinical (unspecified phase)
0.6459	Remote Similarity	NPD6514	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD7731	Approved
0.6453	Remote Similarity	NPD7730	Approved
0.6445	Remote Similarity	NPD1096	Discontinued
0.6442	Remote Similarity	NPD8122	Approved
0.6442	Remote Similarity	NPD8123	Approved
0.6441	Remote Similarity	NPD8114	Approved
0.6441	Remote Similarity	NPD8115	Approved
0.6438	Remote Similarity	NPD7271	Approved
0.6438	Remote Similarity	NPD6137	Clinical (unspecified phase)
0.6435	Remote Similarity	NPD4529	Approved
0.6435	Remote Similarity	NPD4526	Approved
0.6435	Remote Similarity	NPD4528	Approved
0.6425	Remote Similarity	NPD5322	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD4805	Approved
0.6422	Remote Similarity	NPD2959	Phase 3
0.6419	Remote Similarity	NPD6022	Clinical (unspecified phase)
0.6419	Remote Similarity	NPD2787	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD3082	Discontinued
0.6407	Remote Similarity	NPD5884	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD7770	Phase 3
0.6402	Remote Similarity	NPD4334	Discontinued
0.6398	Remote Similarity	NPD7824	Approved
0.6398	Remote Similarity	NPD8052	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD6578	Clinical (unspecified phase)
0.639	Remote Similarity	NPD1292	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD6665	Discontinued
0.6389	Remote Similarity	NPD4376	Phase 3
0.6389	Remote Similarity	NPD5505	Discontinued
0.6387	Remote Similarity	NPD7791	Approved
0.6387	Remote Similarity	NPD7789	Approved
0.6387	Remote Similarity	NPD7951	Approved
0.6387	Remote Similarity	NPD7950	Approved
0.6387	Remote Similarity	NPD7952	Approved
0.6387	Remote Similarity	NPD7790	Approved
0.6387	Remote Similarity	NPD7953	Approved
0.6385	Remote Similarity	NPD3913	Clinical (unspecified phase)
0.6381	Remote Similarity	NPD4556	Approved
0.638	Remote Similarity	NPD5017	Discontinued
0.6379	Remote Similarity	NPD4187	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD7023	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD2719	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD2720	Phase 1
0.6372	Remote Similarity	NPD4081	Clinical (unspecified phase)
0.6372	Remote Similarity	NPD3439	Approved
0.6371	Remote Similarity	NPD8370	Discontinued
0.6364	Remote Similarity	NPD6239	Discontinued
0.6364	Remote Similarity	NPD7621	Clinical (unspecified phase)
0.636	Remote Similarity	NPD8159	Discontinued
0.6356	Remote Similarity	NPD7781	Approved
0.6356	Remote Similarity	NPD7887	Approved
0.6356	Remote Similarity	NPD7888	Approved
0.6356	Remote Similarity	NPD7780	Approved
0.6351	Remote Similarity	NPD6269	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD1783	Clinical (unspecified phase)
0.6351	Remote Similarity	NPD6268	Phase 1
0.6347	Remote Similarity	NPD6206	Phase 1
0.6346	Remote Similarity	NPD4883	Approved
0.6344	Remote Similarity	NPD7470	Discontinued
0.6343	Remote Similarity	NPD3785	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD4554	Clinical (unspecified phase)
0.6338	Remote Similarity	NPD5555	Phase 1
0.6338	Remote Similarity	NPD6227	Discontinued
0.6337	Remote Similarity	NPD5255	Approved
0.6332	Remote Similarity	NPD5965	Clinical (unspecified phase)
0.633	Remote Similarity	NPD7618	Phase 3
0.633	Remote Similarity	NPD7619	Phase 3
0.6327	Remote Similarity	NPD3968	Approved
0.6326	Remote Similarity	NPD6965	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD6753	Phase 1
0.6325	Remote Similarity	NPD6752	Phase 1
0.6323	Remote Similarity	NPD5487	Phase 1
0.6321	Remote Similarity	NPD4804	Approved
0.632	Remote Similarity	NPD8405	Clinical (unspecified phase)
0.6318	Remote Similarity	NPD5885	Approved
0.6318	Remote Similarity	NPD7204	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD7769	Phase 3
0.6316	Remote Similarity	NPD7594	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD5104	Approved
0.6316	Remote Similarity	NPD8101	Phase 3
0.6316	Remote Similarity	NPD8093	Discontinued
0.6313	Remote Similarity	NPD4372	Phase 1
0.6311	Remote Similarity	NPD8493	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD7817	Phase 1
0.6306	Remote Similarity	NPD7727	Phase 2
0.6304	Remote Similarity	NPD3353	Approved
0.6303	Remote Similarity	NPD7284	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD8004	Discontinued
0.6301	Remote Similarity	NPD7818	Clinical (unspecified phase)
0.6293	Remote Similarity	NPD7655	Discontinued
0.6289	Remote Similarity	NPD1649	Discontinued
0.6287	Remote Similarity	NPD4326	Phase 2
0.6284	Remote Similarity	NPD6350	Phase 1
0.6283	Remote Similarity	NPD7665	Phase 2
0.6283	Remote Similarity	NPD7666	Phase 3
0.6279	Remote Similarity	NPD5590	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD8021	Approved
0.6279	Remote Similarity	NPD8020	Approved
0.6277	Remote Similarity	NPD8000	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD7823	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD8326	Phase 3
0.6277	Remote Similarity	NPD8327	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD8325	Phase 3
0.6275	Remote Similarity	NPD8324	Phase 2
0.6273	Remote Similarity	NPD7021	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD7603	Discontinued
0.6269	Remote Similarity	NPD4436	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD6492	Phase 2
0.6262	Remote Similarity	NPD4336	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD6389	Clinical (unspecified phase)
0.6255	Remote Similarity	NPD8484	Phase 2
0.625	Remote Similarity	NPD2123	Phase 3
0.625	Remote Similarity	NPD206	Clinical (unspecified phase)
0.625	Remote Similarity	NPD7234	Approved
0.625	Remote Similarity	NPD1623	Approved
0.625	Remote Similarity	NPD7233	Approved
0.6244	Remote Similarity	NPD5728	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD4315	Phase 2
0.6239	Remote Similarity	NPD5864	Phase 2

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