NPASS Compound

Structure

CID240848 OpenBabel06191716042D 63 67 0 0 1 0 0 0 0 0999 V2000 2.7078 -7.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 -7.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4365 3.0793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 3.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7168 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -7.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -5.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7168 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2168 -2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2168 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6744 -5.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7312 1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 -2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2168 -2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2168 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 -5.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9799 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -1.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6744 -4.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 1.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -3.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7168 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -7.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 2.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 1.4995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2168 -2.3449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4799 -6.2636 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -4.6898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7168 -1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 -5.0758 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1356 0.3860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7304 -1.8449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4780 -6.3264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2168 -2.3449 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4780 1.6366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6845 0.7290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3651 -5.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 -0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 -3.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5289 -5.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4602 -6.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 -1.3528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 1.5738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7234 -4.2668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 1.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9009 -6.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5997 0.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 -4.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -3.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 2.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 2.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 -6.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 -0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -5.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 32 2 0 0 0 0 18 32 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 25 32 1 0 0 0 0 29 7 1 1 0 0 0 30 8 1 1 0 0 0 30 36 1 0 0 0 0 30 46 1 0 0 0 0 31 9 1 1 0 0 0 31 42 1 0 0 0 0 31 62 1 0 0 0 0 33 19 1 1 0 0 0 33 40 1 0 0 0 0 33 51 1 0 0 0 0 34 20 1 1 0 0 0 34 41 1 0 0 0 0 34 52 1 0 0 0 0 35 21 1 1 0 0 0 35 47 1 0 0 0 0 35 53 1 0 0 0 0 36 26 1 6 0 0 0 36 48 1 0 0 0 0 37 29 1 1 0 0 0 37 43 1 0 0 0 0 37 49 1 0 0 0 0 38 27 1 6 0 0 0 38 44 1 0 0 0 0 38 50 1 0 0 0 0 39 28 1 6 0 0 0 39 45 1 0 0 0 0 39 63 1 0 0 0 0 40 48 2 3 0 0 0 40 54 1 0 0 0 0 41 49 2 3 0 0 0 41 55 1 0 0 0 0 42 53 1 0 0 0 0 42 56 2 0 0 0 0 43 51 1 0 0 0 0 43 57 2 0 0 0 0 44 52 1 0 0 0 0 44 58 2 0 0 0 0 45 50 1 0 0 0 0 45 59 2 0 0 0 0 46 60 2 0 0 0 0 46 62 1 0 0 0 0 47 61 2 0 0 0 0 47 63 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	878.52
Volume:	903.567
LogP:	4.394
LogD:	3.502
LogS:	-4.592
# Rotatable Bonds:	6
TPSA:	192.04
# H-Bond Aceptor:	16
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	16

MedChem Properties

QED Drug-Likeness Score:	0.402
Synthetic Accessibility Score:	5.921
Fsp3:	0.702
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:	-5.311
MDCK Permeability:	3.698487489600666e-05
Pgp-inhibitor:	0.998
Pgp-substrate:	0.435
Human Intestinal Absorption (HIA):	0.011
20% Bioavailability (F20%):	0.028
30% Bioavailability (F30%):	0.768

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011
Plasma Protein Binding (PPB):	92.56806182861328%
Volume Distribution (VD):	0.661
Pgp-substrate:	1.2398598194122314%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001
CYP1A2-substrate:	0.023
CYP2C19-inhibitor:	0.086
CYP2C19-substrate:	0.697
CYP2C9-inhibitor:	0.074
CYP2C9-substrate:	0.035
CYP2D6-inhibitor:	0.075
CYP2D6-substrate:	0.079
CYP3A4-inhibitor:	0.905
CYP3A4-substrate:	0.879

ADMET: Excretion

Clearance (CL):	5.905
Half-life (T1/2):	0.292

ADMET: Toxicity

hERG Blockers:	0.001
Human Hepatotoxicity (H-HT):	0.998
Drug-inuced Liver Injury (DILI):	0.98
AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.143
Maximum Recommended Daily Dose:	0.036
Skin Sensitization:	0.038
Carcinogencity:	0.009
Eye Corrosion:	0.003
Eye Irritation:	0.003
Respiratory Toxicity:	0.018

Download Data

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

Natural Product: NPC240848

Natural Product ID:	NPC240848
*Common Name:**	JXOFEBNJOOEXJY-QNCIAAGJSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	JXOFEBNJOOEXJY-QNCIAAGJSA-N
Standard InCHI:	InChI=1S/C47H70N6O10/c1-26(2)36-30(8)46(60)62-31(9)42(56)53-24-16-21-35(53)47(61)63-39(28(5)6)45(59)50(10)38(27(3)4)44(58)52-23-15-20-34(52)41(55)49-37(29(7)25-32-17-12-11-13-18-32)43(57)51-22-14-19-33(51)40(54)48-36/h11-13,17-18,26-31,33-39H,14-16,19-25H2,1-10H3,(H,48,54)(H,49,55)/t29-,30-,31+,33+,34+,35+,36-,37+,38-,39-/m1/s1
SMILES:	CC(C)[C@@H]1[C@@H](C)C(=O)O[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=N[C@@H]([C@H](C)Cc2ccccc2)C(=O)N2CCC[C@H]2C(=N1)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL3577211
PubChem CID:	70697890
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
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10514329]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10654420]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10691708]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	palauan	n.a.	PMID[10691729]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10843570]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10924172]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10978206]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11076571]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11076573]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11076574]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11277744]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11389621]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11430000]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11473443]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11922791]
NPO16362	Symploca hydnoides	Species	Microcoleaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11975485]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[12762816]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Papua New Guinea	n.a.	PMID[12828459]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14575437]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[1517734]
NPO7301	Dolabella auricularia	Species	Aplysiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15332837]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Papua New Guinea	n.a.	PMID[16643028]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17125217]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17441769]
NPO7301	Dolabella auricularia	Species	Aplysiidae	Eukaryota	n.a.	Papua New Guinea	1983	PMID[18327911]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[18444683]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Singapore	n.a.	PMID[19093843]
NPO7301	Dolabella auricularia	Species	Aplysiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19489598]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	eastern Caribbean	n.a.	PMID[19739598]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19839606]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20030365]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	panamanian	n.a.	PMID[20158242]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Floridian	n.a.	PMID[20166701]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20936843]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21138309]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[2128518]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21341718]
NPO16362	Symploca hydnoides	Species	Microcoleaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21446699]
NPO7301	Dolabella auricularia	Species	Aplysiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[21534541]
NPO7301	Dolabella auricularia	Species	Aplysiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[21539315]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21539315]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21806011]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21999614]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22035372]
NPO40759	Okeania sp.	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[26539973]
NPO40759	Okeania sp.	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[27359053]
NPO40759	Okeania sp.	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[28294609]
NPO40759	Okeania sp.	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[28541699]
NPO40759	Okeania sp.	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29019684]
NPO40759	Okeania sp.	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29667822]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29792428]
NPO16362	Symploca hydnoides	Species	Microcoleaceae	Bacteria	n.a.	n.a.	n.a.	PMID[31763840]
NPO40759	Okeania sp.	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[32040324]
NPO40759	Okeania sp.	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[32173199]
NPO40759	Okeania sp.	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[32267694]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[3924698]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Caribbean	n.a.	PMID[7623050]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	Caribbean	n.a.	PMID[8699186]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9584405]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9599278]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9599279]
NPO16362	Symploca hydnoides	Species	Microcoleaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9748368]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[9784156]
NPO16362	Symploca hydnoides	Species	Microcoleaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO7301	Dolabella auricularia	Species	Aplysiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26389	Lyngbya majuscula	Species	Oscillatoriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]

☑ 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
EC50	1
GI50	18

Activity Type	# Activity
Cell Line	12
NON-MOLECULAR	6
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT90	Cell Line	DU-145	Homo sapiens	GI50	>	10.0	ug.mL-1	PMID[493742]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	>	10.0	ug.mL-1	PMID[493742]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	>	10.0	ug.mL-1	PMID[493742]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	>	10.0	ug.mL-1	PMID[493742]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	0.009	ug.mL-1	PMID[493743]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	0.27	ug.mL-1	PMID[493743]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	0.016	ug.mL-1	PMID[493743]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	0.027	ug.mL-1	PMID[493743]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	>	10.0	ug.mL-1	PMID[493742]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	0.013	ug.mL-1	PMID[493743]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	=	0.05	ug.mL-1	PMID[493743]
NPT2540	Organism	Balanus amphitrite	Balanus amphitrite	EC50	=	90.0	nM	PMID[493744]

☑ 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 NPC240848 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	144
0.1-0.2	844
0.2-0.3	3930
0.3-0.4	23886
0.4-0.5	11100
0.5-0.6	2049
0.6-0.7	493
0.7-0.8	183
0.8-0.85	37
0.85-0.9	22
0.9-0.95	7
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.927	High Similarity	NPC470884
0.927	High Similarity	NPC476133
0.927	High Similarity	NPC178662
0.927	High Similarity	NPC98424
0.927	High Similarity	NPC92784
0.9137	High Similarity	NPC263493
0.9137	High Similarity	NPC269398
0.8944	High Similarity	NPC5620
0.8944	High Similarity	NPC209509
0.8921	High Similarity	NPC471265
0.8921	High Similarity	NPC471264
0.8873	High Similarity	NPC476978
0.8759	High Similarity	NPC471820
0.8759	High Similarity	NPC471821
0.875	High Similarity	NPC262077
0.8699	High Similarity	NPC129666
0.869	High Similarity	NPC329761
0.869	High Similarity	NPC225648
0.8671	High Similarity	NPC139326
0.8581	High Similarity	NPC162104
0.8552	High Similarity	NPC316008
0.8552	High Similarity	NPC313867
0.8543	High Similarity	NPC297145
0.8543	High Similarity	NPC197743
0.8493	Intermediate Similarity	NPC314358
0.8483	Intermediate Similarity	NPC52748
0.8483	Intermediate Similarity	NPC315283
0.8483	Intermediate Similarity	NPC314388
0.8435	Intermediate Similarity	NPC145113
0.8414	Intermediate Similarity	NPC161069
0.8357	Intermediate Similarity	NPC200589
0.8322	Intermediate Similarity	NPC2501
0.8312	Intermediate Similarity	NPC469901
0.8298	Intermediate Similarity	NPC130309
0.8276	Intermediate Similarity	NPC307357
0.8276	Intermediate Similarity	NPC268841
0.8276	Intermediate Similarity	NPC46098
0.8188	Intermediate Similarity	NPC138775
0.8182	Intermediate Similarity	NPC287401
0.8176	Intermediate Similarity	NPC315266
0.8158	Intermediate Similarity	NPC122590
0.8151	Intermediate Similarity	NPC163392
0.8151	Intermediate Similarity	NPC239762
0.8138	Intermediate Similarity	NPC68865
0.8133	Intermediate Similarity	NPC105717
0.8125	Intermediate Similarity	NPC248283
0.8102	Intermediate Similarity	NPC200964
0.7922	Intermediate Similarity	NPC286551
0.7919	Intermediate Similarity	NPC197682
0.7914	Intermediate Similarity	NPC317725
0.7914	Intermediate Similarity	NPC318930
0.7914	Intermediate Similarity	NPC317362
0.7914	Intermediate Similarity	NPC326407
0.7891	Intermediate Similarity	NPC127741
0.7852	Intermediate Similarity	NPC168113
0.7829	Intermediate Similarity	NPC135121
0.7821	Intermediate Similarity	NPC469903
0.7815	Intermediate Similarity	NPC477217
0.7815	Intermediate Similarity	NPC201244
0.7805	Intermediate Similarity	NPC477462
0.7801	Intermediate Similarity	NPC6975
0.7801	Intermediate Similarity	NPC46427
0.78	Intermediate Similarity	NPC176226
0.7785	Intermediate Similarity	NPC469898
0.7778	Intermediate Similarity	NPC473000
0.7758	Intermediate Similarity	NPC469900
0.7736	Intermediate Similarity	NPC469902
0.7733	Intermediate Similarity	NPC469426
0.7733	Intermediate Similarity	NPC469427
0.773	Intermediate Similarity	NPC252878
0.7727	Intermediate Similarity	NPC283783
0.7722	Intermediate Similarity	NPC324850
0.7718	Intermediate Similarity	NPC89489
0.7697	Intermediate Similarity	NPC322878
0.7682	Intermediate Similarity	NPC77905
0.7677	Intermediate Similarity	NPC475168
0.7677	Intermediate Similarity	NPC7817
0.7676	Intermediate Similarity	NPC474082
0.7676	Intermediate Similarity	NPC175726
0.7671	Intermediate Similarity	NPC255447
0.7667	Intermediate Similarity	NPC476259
0.766	Intermediate Similarity	NPC202521
0.7655	Intermediate Similarity	NPC473322
0.7643	Intermediate Similarity	NPC473002
0.7635	Intermediate Similarity	NPC141050
0.7593	Intermediate Similarity	NPC472923
0.7589	Intermediate Similarity	NPC476990
0.7586	Intermediate Similarity	NPC319766
0.7586	Intermediate Similarity	NPC89923
0.7586	Intermediate Similarity	NPC105114
0.7586	Intermediate Similarity	NPC152850
0.7586	Intermediate Similarity	NPC239990
0.7586	Intermediate Similarity	NPC71933
0.758	Intermediate Similarity	NPC5194
0.758	Intermediate Similarity	NPC473341
0.758	Intermediate Similarity	NPC261934
0.7571	Intermediate Similarity	NPC310467
0.7532	Intermediate Similarity	NPC470902
0.7529	Intermediate Similarity	NPC470903
0.7529	Intermediate Similarity	NPC167763
0.7529	Intermediate Similarity	NPC470112
0.7517	Intermediate Similarity	NPC136453
0.75	Intermediate Similarity	NPC169328
0.75	Intermediate Similarity	NPC246079
0.7485	Intermediate Similarity	NPC26108
0.7468	Intermediate Similarity	NPC262166
0.7455	Intermediate Similarity	NPC469904
0.7448	Intermediate Similarity	NPC101719
0.7432	Intermediate Similarity	NPC157311
0.7429	Intermediate Similarity	NPC315276
0.7429	Intermediate Similarity	NPC14672
0.7429	Intermediate Similarity	NPC239357
0.7429	Intermediate Similarity	NPC285926
0.7425	Intermediate Similarity	NPC137627
0.7423	Intermediate Similarity	NPC471052
0.7423	Intermediate Similarity	NPC471053
0.7423	Intermediate Similarity	NPC471051
0.741	Intermediate Similarity	NPC475123
0.741	Intermediate Similarity	NPC475204
0.7407	Intermediate Similarity	NPC473003
0.7396	Intermediate Similarity	NPC473001
0.7394	Intermediate Similarity	NPC302597
0.7394	Intermediate Similarity	NPC473502
0.7383	Intermediate Similarity	NPC8761
0.7383	Intermediate Similarity	NPC44805
0.7379	Intermediate Similarity	NPC222466
0.7365	Intermediate Similarity	NPC300315
0.7362	Intermediate Similarity	NPC241794
0.7353	Intermediate Similarity	NPC475421
0.7346	Intermediate Similarity	NPC1390
0.7346	Intermediate Similarity	NPC62104
0.7324	Intermediate Similarity	NPC470546
0.731	Intermediate Similarity	NPC472999
0.7301	Intermediate Similarity	NPC471527
0.7289	Intermediate Similarity	NPC141957
0.7278	Intermediate Similarity	NPC476227
0.7278	Intermediate Similarity	NPC136797
0.7255	Intermediate Similarity	NPC132636
0.7254	Intermediate Similarity	NPC470545
0.725	Intermediate Similarity	NPC202198
0.7203	Intermediate Similarity	NPC237420
0.7202	Intermediate Similarity	NPC40234
0.7188	Intermediate Similarity	NPC300443
0.7183	Intermediate Similarity	NPC470544
0.7181	Intermediate Similarity	NPC111428
0.7169	Intermediate Similarity	NPC210377
0.7169	Intermediate Similarity	NPC22883
0.7169	Intermediate Similarity	NPC217804
0.7169	Intermediate Similarity	NPC5719
0.7169	Intermediate Similarity	NPC63931
0.7143	Intermediate Similarity	NPC299806
0.7143	Intermediate Similarity	NPC56685
0.7126	Intermediate Similarity	NPC15068
0.7118	Intermediate Similarity	NPC306804
0.7103	Intermediate Similarity	NPC478016
0.7103	Intermediate Similarity	NPC478014
0.7103	Intermediate Similarity	NPC478015
0.7103	Intermediate Similarity	NPC190663
0.7101	Intermediate Similarity	NPC196091
0.7095	Intermediate Similarity	NPC47667
0.7083	Intermediate Similarity	NPC294516
0.7083	Intermediate Similarity	NPC63040
0.7083	Intermediate Similarity	NPC107938
0.7078	Intermediate Similarity	NPC43755
0.7076	Intermediate Similarity	NPC279871
0.7076	Intermediate Similarity	NPC159767
0.7076	Intermediate Similarity	NPC471165
0.7076	Intermediate Similarity	NPC155506
0.7062	Intermediate Similarity	NPC4910
0.7059	Intermediate Similarity	NPC89831
0.7044	Intermediate Similarity	NPC16188
0.7042	Intermediate Similarity	NPC33742
0.703	Intermediate Similarity	NPC24617
0.7021	Intermediate Similarity	NPC273814
0.7007	Intermediate Similarity	NPC160493
0.7	Intermediate Similarity	NPC46009
0.6988	Remote Similarity	NPC114806
0.6986	Remote Similarity	NPC477061
0.6986	Remote Similarity	NPC45777
0.6981	Remote Similarity	NPC81026
0.6975	Remote Similarity	NPC233702
0.6972	Remote Similarity	NPC35850
0.6972	Remote Similarity	NPC276949
0.6966	Remote Similarity	NPC329731
0.6959	Remote Similarity	NPC230611
0.6959	Remote Similarity	NPC328494
0.6954	Remote Similarity	NPC194671
0.6954	Remote Similarity	NPC269750
0.6939	Remote Similarity	NPC71684
0.6937	Remote Similarity	NPC311658
0.6936	Remote Similarity	NPC50016
0.6923	Remote Similarity	NPC59827
0.6923	Remote Similarity	NPC184933
0.6919	Remote Similarity	NPC273755
0.6918	Remote Similarity	NPC266741
0.6914	Remote Similarity	NPC473491
0.6913	Remote Similarity	NPC22746
0.6906	Remote Similarity	NPC165538
0.6906	Remote Similarity	NPC171734
0.689	Remote Similarity	NPC39431

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 NPC240848 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	108
0.1-0.2	361
0.2-0.3	731
0.3-0.4	2927
0.4-0.5	3754
0.5-0.6	995
0.6-0.7	238
0.7-0.8	34
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8264	Intermediate Similarity	NPD8172	Phase 2
0.8264	Intermediate Similarity	NPD8173	Phase 2
0.8188	Intermediate Similarity	NPD2584	Suspended
0.8069	Intermediate Similarity	NPD7113	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD8416	Discontinued
0.7778	Intermediate Similarity	NPD4177	Approved
0.7778	Intermediate Similarity	NPD4175	Approved
0.777	Intermediate Similarity	NPD5725	Approved
0.7703	Intermediate Similarity	NPD8643	Discontinued
0.7651	Intermediate Similarity	NPD6073	Approved
0.7639	Intermediate Similarity	NPD2585	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD5339	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD7634	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD8323	Discontinued
0.7483	Intermediate Similarity	NPD7979	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD5747	Discontinued
0.7432	Intermediate Similarity	NPD4794	Discontinued
0.7431	Intermediate Similarity	NPD3072	Approved
0.7431	Intermediate Similarity	NPD3073	Approved
0.7431	Intermediate Similarity	NPD3071	Approved
0.7425	Intermediate Similarity	NPD7965	Phase 2
0.7425	Intermediate Similarity	NPD7964	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD4782	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD4153	Approved
0.7368	Intermediate Similarity	NPD6901	Phase 3
0.7365	Intermediate Similarity	NPD4676	Approved
0.7365	Intermediate Similarity	NPD4125	Approved
0.7361	Intermediate Similarity	NPD4762	Approved
0.7361	Intermediate Similarity	NPD4761	Approved
0.7355	Intermediate Similarity	NPD5265	Approved
0.7355	Intermediate Similarity	NPD5264	Approved
0.7338	Intermediate Similarity	NPD8076	Discontinued
0.7329	Intermediate Similarity	NPD8417	Discontinued
0.7296	Intermediate Similarity	NPD7613	Discontinued
0.7255	Intermediate Similarity	NPD6852	Discontinued
0.7248	Intermediate Similarity	NPD5263	Approved
0.723	Intermediate Similarity	NPD3608	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD3588	Discontinued
0.7219	Intermediate Similarity	NPD8126	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD8124	Phase 3
0.7171	Intermediate Similarity	NPD4791	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD6631	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD7511	Approved
0.7161	Intermediate Similarity	NPD7512	Approved
0.7134	Intermediate Similarity	NPD6860	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD4706	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD7267	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7728	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD3040	Approved
0.7067	Intermediate Similarity	NPD5759	Approved
0.7063	Intermediate Similarity	NPD6088	Approved
0.7059	Intermediate Similarity	NPD5296	Approved
0.7059	Intermediate Similarity	NPD8265	Approved
0.7039	Intermediate Similarity	NPD3632	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD4126	Approved
0.6988	Remote Similarity	NPD4557	Approved
0.6968	Remote Similarity	NPD7510	Approved
0.6966	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD2437	Approved
0.6962	Remote Similarity	NPD5341	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD2436	Approved
0.6957	Remote Similarity	NPD7892	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD3626	Phase 3
0.6948	Remote Similarity	NPD6623	Phase 3
0.6928	Remote Similarity	NPD1329	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD2078	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD1330	Phase 2
0.689	Remote Similarity	NPD8315	Phase 1
0.6887	Remote Similarity	NPD3604	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD3480	Approved
0.6867	Remote Similarity	NPD6792	Phase 3
0.6863	Remote Similarity	NPD2051	Approved
0.6863	Remote Similarity	NPD2043	Approved
0.6863	Remote Similarity	NPD2047	Approved
0.6863	Remote Similarity	NPD2049	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD2044	Approved
0.6863	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD21	Approved
0.6863	Remote Similarity	NPD2046	Approved
0.6863	Remote Similarity	NPD2048	Approved
0.6863	Remote Similarity	NPD2045	Approved
0.6863	Remote Similarity	NPD2050	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD6681	Discovery
0.6842	Remote Similarity	NPD3663	Approved
0.6842	Remote Similarity	NPD3664	Approved
0.6842	Remote Similarity	NPD3661	Approved
0.6842	Remote Similarity	NPD3662	Phase 3
0.6839	Remote Similarity	NPD5323	Approved
0.6818	Remote Similarity	NPD4619	Approved
0.6818	Remote Similarity	NPD4621	Approved
0.6803	Remote Similarity	NPD4504	Clinical (unspecified phase)
0.68	Remote Similarity	NPD4677	Discontinued
0.6797	Remote Similarity	NPD2613	Approved
0.6792	Remote Similarity	NPD2022	Approved
0.6788	Remote Similarity	NPD4647	Approved
0.6788	Remote Similarity	NPD4648	Approved
0.6788	Remote Similarity	NPD4646	Approved
0.6779	Remote Similarity	NPD4218	Approved
0.6779	Remote Similarity	NPD2612	Approved
0.6779	Remote Similarity	NPD3131	Approved
0.6779	Remote Similarity	NPD4215	Approved
0.6779	Remote Similarity	NPD3132	Approved
0.6779	Remote Similarity	NPD2610	Approved
0.6779	Remote Similarity	NPD2609	Approved
0.6779	Remote Similarity	NPD2611	Approved
0.6779	Remote Similarity	NPD4217	Approved
0.6779	Remote Similarity	NPD2608	Approved
0.6779	Remote Similarity	NPD4216	Approved
0.6774	Remote Similarity	NPD2566	Approved
0.6774	Remote Similarity	NPD4745	Approved
0.6774	Remote Similarity	NPD3090	Approved
0.6774	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD3089	Approved
0.6774	Remote Similarity	NPD4746	Phase 3
0.6774	Remote Similarity	NPD3087	Approved
0.6774	Remote Similarity	NPD3088	Approved
0.6774	Remote Similarity	NPD3616	Approved
0.6774	Remote Similarity	NPD2571	Approved
0.6774	Remote Similarity	NPD3614	Approved
0.6774	Remote Similarity	NPD2574	Discontinued
0.6774	Remote Similarity	NPD2573	Approved
0.6774	Remote Similarity	NPD2570	Approved
0.6774	Remote Similarity	NPD3615	Approved
0.6766	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD1348	Approved
0.6755	Remote Similarity	NPD3125	Approved
0.6725	Remote Similarity	NPD8303	Discontinued
0.671	Remote Similarity	NPD5299	Approved
0.6709	Remote Similarity	NPD6295	Approved
0.6709	Remote Similarity	NPD6294	Approved
0.6706	Remote Similarity	NPD8351	Phase 2
0.6688	Remote Similarity	NPD4685	Phase 3
0.6688	Remote Similarity	NPD4684	Phase 3
0.6688	Remote Similarity	NPD4686	Approved
0.6688	Remote Similarity	NPD3908	Approved
0.6687	Remote Similarity	NPD2087	Approved
0.6687	Remote Similarity	NPD2088	Approved
0.6686	Remote Similarity	NPD4508	Discontinued
0.6686	Remote Similarity	NPD7599	Phase 2
0.6667	Remote Similarity	NPD2117	Pre-registration
0.6667	Remote Similarity	NPD2115	Approved
0.6667	Remote Similarity	NPD3561	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5298	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5301	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5230	Approved
0.6667	Remote Similarity	NPD2116	Approved
0.6667	Remote Similarity	NPD4151	Approved
0.6667	Remote Similarity	NPD5229	Approved
0.6648	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD7600	Phase 2
0.6647	Remote Similarity	NPD7080	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD6303	Approved
0.6647	Remote Similarity	NPD6304	Approved
0.6646	Remote Similarity	NPD3988	Approved
0.6646	Remote Similarity	NPD3987	Approved
0.6645	Remote Similarity	NPD4738	Phase 2
0.6627	Remote Similarity	NPD8630	Approved
0.6624	Remote Similarity	NPD6309	Approved
0.6624	Remote Similarity	NPD6310	Approved
0.6624	Remote Similarity	NPD6311	Approved
0.6623	Remote Similarity	NPD5204	Approved
0.6622	Remote Similarity	NPD2994	Approved
0.6622	Remote Similarity	NPD2217	Approved
0.6622	Remote Similarity	NPD2218	Phase 2
0.6622	Remote Similarity	NPD6343	Approved
0.6622	Remote Similarity	NPD6345	Approved
0.6601	Remote Similarity	NPD2628	Approved
0.6601	Remote Similarity	NPD2627	Approved
0.6601	Remote Similarity	NPD2159	Approved
0.6601	Remote Similarity	NPD2626	Approved
0.6601	Remote Similarity	NPD2160	Approved
0.6601	Remote Similarity	NPD2625	Approved
0.6588	Remote Similarity	NPD4566	Approved
0.6588	Remote Similarity	NPD4567	Approved
0.6585	Remote Similarity	NPD8290	Clinical (unspecified phase)
0.6584	Remote Similarity	NPD4152	Approved
0.6584	Remote Similarity	NPD7720	Phase 2
0.6577	Remote Similarity	NPD3031	Approved
0.6577	Remote Similarity	NPD3032	Approved
0.6577	Remote Similarity	NPD3030	Approved
0.6575	Remote Similarity	NPD747	Discontinued
0.6568	Remote Similarity	NPD1663	Discontinued
0.6564	Remote Similarity	NPD6676	Phase 2
0.6559	Remote Similarity	NPD8339	Clinical (unspecified phase)
0.6554	Remote Similarity	NPD5990	Approved
0.6554	Remote Similarity	NPD5991	Approved
0.6545	Remote Similarity	NPD5613	Approved
0.6545	Remote Similarity	NPD5614	Approved
0.6541	Remote Similarity	NPD5004	Approved
0.6536	Remote Similarity	NPD2031	Discontinued
0.6528	Remote Similarity	NPD3644	Approved
0.6528	Remote Similarity	NPD3643	Approved
0.6528	Remote Similarity	NPD3642	Approved
0.6524	Remote Similarity	NPD6552	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD6408	Phase 1
0.6507	Remote Similarity	NPD3598	Phase 3
0.6506	Remote Similarity	NPD4185	Clinical (unspecified phase)
0.649	Remote Similarity	NPD2946	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