NPASS Compound

Structure

CID9482 OpenBabel06191715332D 89 98 0 0 1 0 0 0 0 0999 V2000 0.7121 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 2.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 2.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 -3.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4315 2.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 2.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3967 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 -5.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3233 -5.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 -1.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7046 -3.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3764 -4.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -2.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 2.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -5.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5721 -3.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 1.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -4.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 2.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 1.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -6.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -2.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 -2.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6413 -4.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3131 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8378 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0901 -0.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2929 0.4688 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0091 2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 0.2313 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9940 -1.3730 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9748 -0.4804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2384 -1.1938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6354 -2.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 2.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8618 -7.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 -3.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4456 -5.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5268 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8311 -2.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 -0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 -0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 -7.3919 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -6.7382 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 -3.5187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -3.2232 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7738 -5.3307 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.1173 -5.5499 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 0.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 -1.0421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7907 -1.3730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -0.5047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 -0.4272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -0.8407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -5.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5029 -2.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 3.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 -8.0137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -4.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3823 -6.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 -1.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -1.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -0.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9636 -2.4351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 -1.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -0.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 2.4665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 74 1 0 0 0 0 2 9 1 0 0 0 0 2 24 2 0 0 0 0 3 10 2 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 25 2 0 0 0 0 5 8 2 0 0 0 0 5 25 1 0 0 0 0 6 11 2 0 0 0 0 6 26 1 0 0 0 0 7 32 2 0 0 0 0 8 32 1 0 0 0 0 9 33 2 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 24 1 0 0 0 0 12 44 1 0 0 0 0 13 27 2 0 0 0 0 13 35 1 0 0 0 0 14 28 2 0 0 0 0 14 36 1 0 0 0 0 15 28 1 0 0 0 0 15 37 2 0 0 0 0 16 29 2 0 0 0 0 16 38 1 0 0 0 0 17 29 1 0 0 0 0 17 39 2 0 0 0 0 18 30 2 0 0 0 0 18 40 1 0 0 0 0 19 30 1 0 0 0 0 19 41 2 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 21 31 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 45 2 0 0 0 0 23 31 2 0 0 0 0 23 68 1 0 0 0 0 25 49 1 0 0 0 0 26 35 1 0 0 0 0 30 50 1 0 0 0 0 31 34 1 0 0 0 0 32 75 1 0 0 0 0 33 89 1 0 0 0 0 34 42 2 0 0 0 0 35 51 2 0 0 0 0 36 52 2 0 0 0 0 36 62 1 0 0 0 0 37 52 1 0 0 0 0 37 63 1 0 0 0 0 38 53 2 0 0 0 0 38 64 1 0 0 0 0 39 53 1 0 0 0 0 39 65 1 0 0 0 0 40 54 2 0 0 0 0 40 66 1 0 0 0 0 41 54 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 43 55 1 0 0 0 0 43 69 1 6 0 0 0 44 56 1 1 0 0 0 44 74 1 0 0 0 0 45 51 1 0 0 0 0 45 89 1 0 0 0 0 46 27 1 6 0 0 0 46 58 1 0 0 0 0 46 71 1 0 0 0 0 47 28 1 1 0 0 0 47 57 1 0 0 0 0 47 70 1 0 0 0 0 48 29 1 1 0 0 0 48 60 1 0 0 0 0 48 72 1 0 0 0 0 49 61 1 1 0 0 0 49 73 1 0 0 0 0 50 59 1 0 0 0 0 50 76 2 0 0 0 0 51 77 1 0 0 0 0 52 78 1 0 0 0 0 53 79 1 0 0 0 0 54 80 1 0 0 0 0 55 70 2 3 0 0 0 55 81 1 0 0 0 0 56 73 2 3 0 0 0 56 82 1 0 0 0 0 57 71 2 3 0 0 0 57 83 1 0 0 0 0 58 72 2 3 0 0 0 58 84 1 0 0 0 0 59 69 1 0 0 0 0 59 85 2 0 0 0 0 60 74 1 0 0 0 0 60 86 2 0 0 0 0 61 87 2 0 0 0 0 61 88 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1325.11
Volume:	1199.05
LogP:	8.232
LogD:	2.417
LogS:	-3.922
# Rotatable Bonds:	11
TPSA:	346.35
# H-Bond Aceptor:	22
# H-Bond Donor:	12
# Rings:	12
# Heavy Atoms:	28

MedChem Properties

QED Drug-Likeness Score:	0.047
Synthetic Accessibility Score:	7.97
Fsp3:	0.148
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	3
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.416
MDCK Permeability:	5.083640644443221e-06
Pgp-inhibitor:	0.953
Pgp-substrate:	0.992
Human Intestinal Absorption (HIA):	0.948
20% Bioavailability (F20%):	0.996
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008
Plasma Protein Binding (PPB):	104.14885711669922%
Volume Distribution (VD):	0.243
Pgp-substrate:	0.4296169579029083%

ADMET: Metabolism

CYP1A2-inhibitor:	0.01
CYP1A2-substrate:	0.013
CYP2C19-inhibitor:	0.455
CYP2C19-substrate:	0.025
CYP2C9-inhibitor:	0.279
CYP2C9-substrate:	0.968
CYP2D6-inhibitor:	0.001
CYP2D6-substrate:	0.07
CYP3A4-inhibitor:	0.481
CYP3A4-substrate:	0.064

ADMET: Excretion

Clearance (CL):	-0.565
Half-life (T1/2):	0.025

ADMET: Toxicity

hERG Blockers:	0.053
Human Hepatotoxicity (H-HT):	0.987
Drug-inuced Liver Injury (DILI):	0.986
AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.237
Maximum Recommended Daily Dose:	0.99
Skin Sensitization:	0.019
Carcinogencity:	0.003
Eye Corrosion:	0.003
Eye Irritation:	0.001
Respiratory Toxicity:	0.016

Download Data

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

Natural Product: NPC9482

Natural Product ID:	NPC9482
*Common Name:**	Isocomplestatin
IUPAC Name:	n.a.
Synonyms:	Chloropeptin II; Isocomplestatin
Standard InCHIKey:	JJGZGELTZPACID-OTLJHNKQSA-N
Standard InCHI:	InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1
SMILES:	CN1[C@@H](Cc2ccc(cc2)Oc2cc3cc(-c4ccc5c(C[C@H](C(=N[C@H](c6cc(c(c(c6)Cl)O)Cl)C(=N[C@H]3C(=N[C@H](c3cc(c(c(c3)Cl)O)Cl)C1=O)O)O)O)NC(=O)C(=O)c1cc(c(c(c1)Cl)O)Cl)c[nH]c5c4)c2O)C(=N[C@H](c1ccc(cc1)O)C(=O)O)O
Synthetic Gene Cluster:	BGC0000326;
ChEMBL Identifier:	CHEMBL506605
PubChem CID:	16134403
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000348] Peptides [CHEMONTID:0004831] Oligopeptides

*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
IC50	14
Others	1

Activity Type	# Activity
Individual Protein	6
Organism	6
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1112	Individual Protein	T-cell surface antigen CD4	Homo sapiens	IC50	=	130.0	nM	PMID[513587]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	200.0	nM	PMID[513588]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	500.0	nM	PMID[513588]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	3000.0	nM	PMID[513588]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	4000.0	nM	PMID[513588]
NPT2	Others	Unspecified		IC50	=	420.0	nM	PMID[513587]
NPT2	Others	Unspecified		IC50	=	10.0	nM	PMID[513587]
NPT1113	Organism	Simian immunodeficiency virus	Simian immunodeficiency virus	IC50	=	100.0	nM	PMID[513588]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	IC50	=	200.0	nM	PMID[513588]
NPT1115	Organism	Avian myeloblastosis virus	Avian myeloblastosis virus	IC50	=	250.0	nM	PMID[513588]
NPT1116	Organism	Feline immunodeficiency virus	Feline immunodeficiency virus	IC50	=	500.0	nM	PMID[513588]
NPT2	Others	Unspecified		IC50	=	2000.0	nM	PMID[513588]
NPT1114	Organism	Human immunodeficiency virus	Human immunodeficiency virus	IC50	=	3000.0	nM	PMID[513588]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Virucidal	=	5.0	uM	PMID[513588]

☑ 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 NPC9482 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	673
0.1-0.2	3847
0.2-0.3	13101
0.3-0.4	6385
0.4-0.5	14046
0.5-0.6	3472
0.6-0.7	1134
0.7-0.8	35
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9771	High Similarity	NPC116701
0.8609	High Similarity	NPC329480
0.8513	High Similarity	NPC323858
0.7526	Intermediate Similarity	NPC172355
0.7447	Intermediate Similarity	NPC132385
0.7363	Intermediate Similarity	NPC210296
0.734	Intermediate Similarity	NPC191489
0.7309	Intermediate Similarity	NPC15406
0.7286	Intermediate Similarity	NPC326363
0.7276	Intermediate Similarity	NPC77878
0.7276	Intermediate Similarity	NPC181081
0.7247	Intermediate Similarity	NPC478009
0.7247	Intermediate Similarity	NPC478010
0.7244	Intermediate Similarity	NPC478006
0.7244	Intermediate Similarity	NPC129897
0.7239	Intermediate Similarity	NPC24370
0.7239	Intermediate Similarity	NPC319232
0.7238	Intermediate Similarity	NPC88923
0.7238	Intermediate Similarity	NPC100734
0.7238	Intermediate Similarity	NPC315634
0.7222	Intermediate Similarity	NPC24019
0.7216	Intermediate Similarity	NPC108342
0.7214	Intermediate Similarity	NPC183537
0.7206	Intermediate Similarity	NPC323198
0.7206	Intermediate Similarity	NPC323752
0.719	Intermediate Similarity	NPC182907
0.719	Intermediate Similarity	NPC189903
0.7179	Intermediate Similarity	NPC325976
0.7158	Intermediate Similarity	NPC208522
0.7123	Intermediate Similarity	NPC216369
0.7113	Intermediate Similarity	NPC472589
0.7112	Intermediate Similarity	NPC217554
0.7102	Intermediate Similarity	NPC472588
0.7101	Intermediate Similarity	NPC166722
0.7098	Intermediate Similarity	NPC89549
0.7097	Intermediate Similarity	NPC284141
0.7093	Intermediate Similarity	NPC315467
0.708	Intermediate Similarity	NPC22481
0.7068	Intermediate Similarity	NPC315499
0.7063	Intermediate Similarity	NPC284685
0.7063	Intermediate Similarity	NPC210434
0.7055	Intermediate Similarity	NPC90875
0.7044	Intermediate Similarity	NPC233334
0.7042	Intermediate Similarity	NPC314882
0.704	Intermediate Similarity	NPC11408
0.704	Intermediate Similarity	NPC82472
0.7036	Intermediate Similarity	NPC124313
0.7033	Intermediate Similarity	NPC278525
0.7029	Intermediate Similarity	NPC272549
0.7026	Intermediate Similarity	NPC169716
0.7025	Intermediate Similarity	NPC84164
0.7025	Intermediate Similarity	NPC207283
0.7021	Intermediate Similarity	NPC270515
0.7019	Intermediate Similarity	NPC266931
0.6975	Remote Similarity	NPC78609
0.6962	Remote Similarity	NPC473639
0.6957	Remote Similarity	NPC255800
0.6957	Remote Similarity	NPC96584
0.6949	Remote Similarity	NPC478011
0.6949	Remote Similarity	NPC478012
0.6947	Remote Similarity	NPC153400
0.6942	Remote Similarity	NPC15801
0.6942	Remote Similarity	NPC314056
0.6934	Remote Similarity	NPC478083
0.6934	Remote Similarity	NPC318068
0.6931	Remote Similarity	NPC253675
0.6926	Remote Similarity	NPC314176
0.6912	Remote Similarity	NPC137353
0.6906	Remote Similarity	NPC295228
0.6889	Remote Similarity	NPC74360
0.6887	Remote Similarity	NPC472842
0.6884	Remote Similarity	NPC201508
0.6882	Remote Similarity	NPC28945
0.6873	Remote Similarity	NPC194740
0.6871	Remote Similarity	NPC478013
0.6868	Remote Similarity	NPC475844
0.6868	Remote Similarity	NPC148889
0.6851	Remote Similarity	NPC258048
0.6835	Remote Similarity	NPC284888
0.6833	Remote Similarity	NPC41501
0.6828	Remote Similarity	NPC236668
0.6821	Remote Similarity	NPC473183
0.6821	Remote Similarity	NPC184225
0.6815	Remote Similarity	NPC246658
0.6813	Remote Similarity	NPC118121
0.681	Remote Similarity	NPC277351
0.681	Remote Similarity	NPC316411
0.6809	Remote Similarity	NPC49672
0.6803	Remote Similarity	NPC146976
0.6801	Remote Similarity	NPC54066
0.68	Remote Similarity	NPC45048
0.6799	Remote Similarity	NPC49547
0.6799	Remote Similarity	NPC244897
0.6794	Remote Similarity	NPC67401
0.6793	Remote Similarity	NPC476514
0.679	Remote Similarity	NPC204446
0.6782	Remote Similarity	NPC303374
0.6777	Remote Similarity	NPC280799
0.6774	Remote Similarity	NPC207620
0.6767	Remote Similarity	NPC279589
0.6763	Remote Similarity	NPC315062
0.6763	Remote Similarity	NPC267853
0.6762	Remote Similarity	NPC476995
0.6762	Remote Similarity	NPC285343
0.6761	Remote Similarity	NPC316224
0.676	Remote Similarity	NPC314743
0.6752	Remote Similarity	NPC280272
0.675	Remote Similarity	NPC182222
0.675	Remote Similarity	NPC473184
0.6747	Remote Similarity	NPC244543
0.6738	Remote Similarity	NPC207686
0.6738	Remote Similarity	NPC321592
0.6738	Remote Similarity	NPC54803
0.6738	Remote Similarity	NPC101350
0.6736	Remote Similarity	NPC473800
0.6729	Remote Similarity	NPC316981
0.6727	Remote Similarity	NPC223409
0.6726	Remote Similarity	NPC477549
0.6725	Remote Similarity	NPC63971
0.6725	Remote Similarity	NPC478081
0.6725	Remote Similarity	NPC91868
0.6724	Remote Similarity	NPC478045
0.6724	Remote Similarity	NPC215837
0.6715	Remote Similarity	NPC118559
0.6715	Remote Similarity	NPC304307
0.6715	Remote Similarity	NPC192712
0.6715	Remote Similarity	NPC124920
0.6715	Remote Similarity	NPC121069
0.6715	Remote Similarity	NPC34580
0.6714	Remote Similarity	NPC475816
0.6714	Remote Similarity	NPC172222
0.6713	Remote Similarity	NPC319774
0.6703	Remote Similarity	NPC260434
0.6702	Remote Similarity	NPC142385
0.6702	Remote Similarity	NPC235685
0.6701	Remote Similarity	NPC53534
0.6701	Remote Similarity	NPC26543
0.67	Remote Similarity	NPC260909
0.6691	Remote Similarity	NPC27041
0.6691	Remote Similarity	NPC274640
0.6691	Remote Similarity	NPC122463
0.6691	Remote Similarity	NPC100547
0.669	Remote Similarity	NPC119134
0.669	Remote Similarity	NPC477066
0.6689	Remote Similarity	NPC227824
0.6679	Remote Similarity	NPC470018
0.6679	Remote Similarity	NPC276657
0.6679	Remote Similarity	NPC196718
0.6679	Remote Similarity	NPC478157
0.6678	Remote Similarity	NPC473188
0.6678	Remote Similarity	NPC152620
0.6667	Remote Similarity	NPC478080
0.6667	Remote Similarity	NPC281049
0.6667	Remote Similarity	NPC95240
0.6667	Remote Similarity	NPC72905
0.6667	Remote Similarity	NPC473540
0.6667	Remote Similarity	NPC322135
0.6655	Remote Similarity	NPC74575
0.6655	Remote Similarity	NPC473182
0.6655	Remote Similarity	NPC220852
0.6655	Remote Similarity	NPC261251
0.6654	Remote Similarity	NPC470020
0.6645	Remote Similarity	NPC196449
0.6645	Remote Similarity	NPC314222
0.6644	Remote Similarity	NPC165964
0.6644	Remote Similarity	NPC1203
0.6643	Remote Similarity	NPC21638
0.6643	Remote Similarity	NPC14288
0.6643	Remote Similarity	NPC6786
0.6643	Remote Similarity	NPC125597
0.6643	Remote Similarity	NPC184680
0.6643	Remote Similarity	NPC474688
0.6643	Remote Similarity	NPC473449
0.6643	Remote Similarity	NPC474701
0.6633	Remote Similarity	NPC470042
0.6632	Remote Similarity	NPC17437
0.6631	Remote Similarity	NPC208898
0.6631	Remote Similarity	NPC39370
0.6623	Remote Similarity	NPC237901
0.6623	Remote Similarity	NPC195788
0.662	Remote Similarity	NPC131486
0.662	Remote Similarity	NPC470784
0.662	Remote Similarity	NPC470785
0.6619	Remote Similarity	NPC102593
0.6619	Remote Similarity	NPC474192
0.6619	Remote Similarity	NPC475720
0.6619	Remote Similarity	NPC473186
0.6619	Remote Similarity	NPC214142
0.6618	Remote Similarity	NPC323969
0.6611	Remote Similarity	NPC471303
0.6608	Remote Similarity	NPC473187
0.6608	Remote Similarity	NPC478082
0.6608	Remote Similarity	NPC477067
0.6607	Remote Similarity	NPC476996
0.6607	Remote Similarity	NPC209174
0.6607	Remote Similarity	NPC476998
0.6606	Remote Similarity	NPC51388
0.6606	Remote Similarity	NPC23614
0.6606	Remote Similarity	NPC303658
0.6606	Remote Similarity	NPC100079

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 NPC9482 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	309
0.1-0.2	710
0.2-0.3	1156
0.3-0.4	1996
0.4-0.5	2754
0.5-0.6	1782
0.6-0.7	426
0.7-0.8	17
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
0.7583	Intermediate Similarity	NPD8279	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD8463	Approved
0.7391	Intermediate Similarity	NPD8350	Clinical (unspecified phase)
0.7359	Intermediate Similarity	NPD5450	Discontinued
0.7358	Intermediate Similarity	NPD6745	Discontinued
0.734	Intermediate Similarity	NPD7708	Approved
0.7279	Intermediate Similarity	NPD6530	Approved
0.7279	Intermediate Similarity	NPD6531	Approved
0.727	Intermediate Similarity	NPD8091	Phase 3
0.7266	Intermediate Similarity	NPD7658	Phase 2
0.7238	Intermediate Similarity	NPD7803	Approved
0.7235	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5040	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD5482	Discontinued
0.7113	Intermediate Similarity	NPD7689	Approved
0.7091	Intermediate Similarity	NPD4454	Phase 2
0.7063	Intermediate Similarity	NPD7955	Approved
0.7063	Intermediate Similarity	NPD7956	Approved
0.705	Intermediate Similarity	NPD7417	Discontinued
0.7036	Intermediate Similarity	NPD7792	Phase 1
0.7036	Intermediate Similarity	NPD5483	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD7998	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD8310	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD7994	Phase 2
0.7018	Intermediate Similarity	NPD7558	Phase 2
0.701	Intermediate Similarity	NPD7393	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD8524	Approved
0.6982	Remote Similarity	NPD4885	Approved
0.6982	Remote Similarity	NPD4926	Clinical (unspecified phase)
0.6969	Remote Similarity	NPD7169	Suspended
0.6966	Remote Similarity	NPD5612	Discontinued
0.6961	Remote Similarity	NPD8102	Discontinued
0.696	Remote Similarity	NPD7268	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD7885	Phase 2
0.6953	Remote Similarity	NPD7886	Phase 2
0.6947	Remote Similarity	NPD7859	Phase 2
0.6936	Remote Similarity	NPD7872	Phase 2
0.6931	Remote Similarity	NPD8349	Phase 1
0.6918	Remote Similarity	NPD7673	Phase 3
0.6917	Remote Similarity	NPD8093	Discontinued
0.6912	Remote Similarity	NPD6503	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD7853	Phase 2
0.6904	Remote Similarity	NPD6716	Phase 1
0.6898	Remote Similarity	NPD3259	Approved
0.6893	Remote Similarity	NPD2921	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD3243	Approved
0.6877	Remote Similarity	NPD7823	Clinical (unspecified phase)
0.6877	Remote Similarity	NPD6525	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD6242	Discontinued
0.6852	Remote Similarity	NPD7395	Discontinued
0.685	Remote Similarity	NPD7548	Discontinued
0.6837	Remote Similarity	NPD6983	Approved
0.6836	Remote Similarity	NPD4328	Approved
0.6828	Remote Similarity	NPD7690	Clinical (unspecified phase)
0.6827	Remote Similarity	NPD3258	Approved
0.6823	Remote Similarity	NPD1867	Approved
0.681	Remote Similarity	NPD2951	Discontinued
0.68	Remote Similarity	NPD7426	Phase 1
0.68	Remote Similarity	NPD3263	Phase 3
0.68	Remote Similarity	NPD7603	Discontinued
0.6797	Remote Similarity	NPD6727	Phase 2
0.679	Remote Similarity	NPD5632	Approved
0.6789	Remote Similarity	NPD3217	Phase 2
0.6787	Remote Similarity	NPD5801	Clinical (unspecified phase)
0.6775	Remote Similarity	NPD4845	Discontinued
0.6774	Remote Similarity	NPD4373	Phase 2
0.6774	Remote Similarity	NPD6494	Phase 2
0.6766	Remote Similarity	NPD8046	Discontinued
0.6751	Remote Similarity	NPD7710	Clinical (unspecified phase)
0.6749	Remote Similarity	NPD7576	Discontinued
0.6746	Remote Similarity	NPD6773	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD7589	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD3006	Discontinued
0.6725	Remote Similarity	NPD6517	Phase 3
0.6716	Remote Similarity	NPD8149	Discontinued
0.6704	Remote Similarity	NPD8094	Discontinued
0.6703	Remote Similarity	NPD1466	Phase 3
0.6703	Remote Similarity	NPD1467	Approved
0.6701	Remote Similarity	NPD8244	Phase 2
0.67	Remote Similarity	NPD8460	Approved
0.67	Remote Similarity	NPD8459	Approved
0.669	Remote Similarity	NPD6963	Approved
0.669	Remote Similarity	NPD6964	Approved
0.6689	Remote Similarity	NPD7181	Phase 3
0.6679	Remote Similarity	NPD3257	Approved
0.6679	Remote Similarity	NPD5902	Approved
0.6679	Remote Similarity	NPD5903	Approved
0.6667	Remote Similarity	NPD4875	Phase 3
0.6667	Remote Similarity	NPD7706	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7862	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4876	Phase 3
0.6667	Remote Similarity	NPD5866	Approved
0.6667	Remote Similarity	NPD4558	Phase 2
0.6667	Remote Similarity	NPD7547	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4952	Phase 3
0.6667	Remote Similarity	NPD6838	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5469	Phase 3
0.6655	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6655	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6655	Remote Similarity	NPD8016	Phase 3
0.6642	Remote Similarity	NPD1322	Clinical (unspecified phase)
0.6641	Remote Similarity	NPD7948	Phase 1
0.6632	Remote Similarity	NPD6790	Phase 1
0.6632	Remote Similarity	NPD8358	Approved
0.6631	Remote Similarity	NPD5559	Phase 2
0.663	Remote Similarity	NPD7470	Discontinued
0.6623	Remote Similarity	NPD8467	Approved
0.6623	Remote Similarity	NPD8466	Approved
0.6623	Remote Similarity	NPD8429	Approved
0.6623	Remote Similarity	NPD8427	Approved
0.6623	Remote Similarity	NPD8465	Approved
0.6623	Remote Similarity	NPD8428	Approved
0.662	Remote Similarity	NPD4314	Approved
0.662	Remote Similarity	NPD4313	Approved
0.6611	Remote Similarity	NPD7925	Phase 2
0.6611	Remote Similarity	NPD7924	Phase 2
0.6599	Remote Similarity	NPD8284	Discontinued
0.6597	Remote Similarity	NPD5488	Discontinued
0.6596	Remote Similarity	NPD6741	Clinical (unspecified phase)
0.6593	Remote Similarity	NPD6803	Clinical (unspecified phase)
0.659	Remote Similarity	NPD7766	Phase 2
0.6589	Remote Similarity	NPD8363	Approved
0.6589	Remote Similarity	NPD8364	Approved
0.658	Remote Similarity	NPD7947	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD7405	Clinical (unspecified phase)
0.6574	Remote Similarity	NPD7868	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD4989	Phase 2
0.6566	Remote Similarity	NPD484	Approved
0.6562	Remote Similarity	NPD4349	Approved
0.6562	Remote Similarity	NPD4350	Approved
0.6561	Remote Similarity	NPD7729	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD5640	Discontinued
0.6559	Remote Similarity	NPD8289	Discontinued
0.6557	Remote Similarity	NPD7538	Clinical (unspecified phase)
0.6551	Remote Similarity	NPD1483	Discontinued
0.6548	Remote Similarity	NPD5022	Discontinued
0.6548	Remote Similarity	NPD5479	Discontinued
0.6545	Remote Similarity	NPD6568	Discontinued
0.6545	Remote Similarity	NPD8365	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD7069	Discontinued
0.6538	Remote Similarity	NPD4309	Approved
0.6536	Remote Similarity	NPD8426	Approved
0.6536	Remote Similarity	NPD8425	Approved
0.653	Remote Similarity	NPD5901	Discontinued
0.6529	Remote Similarity	NPD8101	Phase 3
0.6527	Remote Similarity	NPD7166	Approved
0.6527	Remote Similarity	NPD7165	Approved
0.6526	Remote Similarity	NPD4958	Clinical (unspecified phase)
0.6525	Remote Similarity	NPD6962	Phase 2
0.6525	Remote Similarity	NPD7688	Phase 1
0.6525	Remote Similarity	NPD8238	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD3763	Approved
0.6511	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.651	Remote Similarity	NPD6456	Discontinued
0.6507	Remote Similarity	NPD7927	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD8525	Approved
0.6502	Remote Similarity	NPD7655	Discontinued
0.6495	Remote Similarity	NPD1936	Clinical (unspecified phase)
0.6483	Remote Similarity	NPD6460	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD1392	Approved
0.6481	Remote Similarity	NPD7222	Phase 2
0.6479	Remote Similarity	NPD7951	Approved
0.6479	Remote Similarity	NPD7790	Approved
0.6479	Remote Similarity	NPD7952	Approved
0.6479	Remote Similarity	NPD7789	Approved
0.6479	Remote Similarity	NPD7953	Approved
0.6479	Remote Similarity	NPD7950	Approved
0.6479	Remote Similarity	NPD7791	Approved
0.6471	Remote Similarity	NPD7413	Phase 3
0.6469	Remote Similarity	NPD1225	Phase 2
0.6469	Remote Similarity	NPD1224	Phase 2
0.6467	Remote Similarity	NPD8421	Discontinued
0.6466	Remote Similarity	NPD1505	Phase 2
0.6462	Remote Similarity	NPD7194	Discontinued
0.6461	Remote Similarity	NPD7407	Discontinued
0.6458	Remote Similarity	NPD5658	Approved
0.6453	Remote Similarity	NPD7772	Phase 3
0.6452	Remote Similarity	NPD7219	Approved
0.6452	Remote Similarity	NPD1856	Discontinued
0.6452	Remote Similarity	NPD8356	Approved
0.6452	Remote Similarity	NPD7221	Approved
0.6447	Remote Similarity	NPD5066	Phase 2
0.6447	Remote Similarity	NPD5067	Phase 2
0.6444	Remote Similarity	NPD7796	Approved
0.6444	Remote Similarity	NPD3003	Approved
0.6444	Remote Similarity	NPD7797	Approved
0.6441	Remote Similarity	NPD8442	Discontinued
0.6439	Remote Similarity	NPD7180	Phase 3
0.6436	Remote Similarity	NPD5417	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6724	Clinical (unspecified phase)
0.6426	Remote Similarity	NPD8100	Phase 3
0.6421	Remote Similarity	NPD8023	Phase 2
0.6421	Remote Similarity	NPD8024	Phase 2
0.6421	Remote Similarity	NPD7453	Approved
0.6421	Remote Similarity	NPD5429	Discontinued
0.6421	Remote Similarity	NPD7452	Approved
0.6418	Remote Similarity	NPD8430	Approved
0.6411	Remote Similarity	NPD5805	Approved
0.6403	Remote Similarity	NPD6974	Phase 3

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