NPASS Compound

Structure

NPC85735 OpenBabel07101718242D 110122 0 0 1 0 0 0 0 0999 V2000 -4.4347 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5249 -9.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9268 -7.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6589 -2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8551 -7.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9781 -3.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6230 -4.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0827 -0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4781 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1948 -10.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 3.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7211 -5.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6589 -11.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5249 -5.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0608 -3.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2570 -5.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 0.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6589 -10.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7929 -6.7266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4781 -0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7929 -2.7266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9890 -6.7266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4781 -2.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3007 -4.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -4.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7929 -11.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9268 -4.2266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5249 -6.7266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4781 1.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8366 -1.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.6589 -5.2266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2570 -6.7266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5686 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7929 -9.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9268 -11.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 2.8060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4781 1.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4781 1.0739 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7929 -3.7266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6589 -7.2266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9781 1.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8366 -0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9268 -10.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4781 2.8060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4781 -0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9890 -5.7266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4781 -2.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9706 -0.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7026 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7929 -8.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 1.0739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4781 1.0739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9781 1.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1230 -5.2266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9781 -1.5241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0608 -2.7266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0608 -11.7266 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.6230 -4.3605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1667 -5.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -5.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7929 -12.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9268 -5.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 3.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9268 -8.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1230 -3.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6230 -4.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -0.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 -1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0608 -9.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 3.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8551 -5.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -0.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 0.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7929 -5.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1230 -7.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9781 -1.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3910 -7.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 1.0739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6589 -4.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6589 -8.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9268 -2.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 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 12.1473 -3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9563 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 10 85 1 0 0 0 0 11 86 1 0 0 0 0 12 87 1 0 0 0 0 13 88 1 0 0 0 0 14 89 1 0 0 0 0 15 25 2 0 0 0 0 15 32 1 0 0 0 0 16 26 2 0 0 0 0 16 34 1 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 36 1 0 0 0 0 18 40 1 0 0 0 0 19 35 1 0 0 0 0 20 41 1 0 0 0 0 20 67 1 0 0 0 0 21 85 1 0 0 0 0 22 90 1 0 0 0 0 23 38 1 0 0 0 0 23 93 1 0 0 0 0 24 91 1 0 0 0 0 24 92 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 3 1 1 0 0 0 27 49 1 0 0 0 0 27 94 1 0 0 0 0 28 4 1 1 0 0 0 28 50 1 0 0 0 0 28 96 1 0 0 0 0 29 5 1 6 0 0 0 29 48 1 0 0 0 0 29106 1 0 0 0 0 30 6 1 6 0 0 0 30 58 1 0 0 0 0 30 95 1 0 0 0 0 31 7 1 1 0 0 0 31 59 1 0 0 0 0 31 97 1 0 0 0 0 32 73 1 0 0 0 0 33 42 2 0 0 0 0 33 74 1 0 0 0 0 34 44 2 0 0 0 0 34 75 1 0 0 0 0 35 48 1 0 0 0 0 35 76 1 6 0 0 0 36 49 1 0 0 0 0 36 98 1 1 0 0 0 37 21 1 1 0 0 0 37 51 1 0 0 0 0 37100 1 0 0 0 0 38 53 1 0 0 0 0 38 99 1 1 0 0 0 39 22 1 6 0 0 0 39 52 1 0 0 0 0 39107 1 0 0 0 0 40 94 1 0 0 0 0 40101 1 1 0 0 0 41 95 1 0 0 0 0 41 98 1 1 0 0 0 42 61 1 0 0 0 0 43 54 2 0 0 0 0 43 62 1 0 0 0 0 44 54 1 0 0 0 0 44 71 1 0 0 0 0 45 51 1 0 0 0 0 45 56 1 0 0 0 0 45 77 1 1 0 0 0 46 52 1 0 0 0 0 46 63 1 0 0 0 0 46 78 1 1 0 0 0 47 55 1 0 0 0 0 47 64 1 0 0 0 0 47 79 1 6 0 0 0 48101 1 1 0 0 0 49102 1 6 0 0 0 50 55 1 0 0 0 0 50 86 1 1 0 0 0 51103 1 6 0 0 0 52108 1 1 0 0 0 53 60 1 0 0 0 0 53 91 1 6 0 0 0 54 87 1 0 0 0 0 55104 1 1 0 0 0 56 65 1 0 0 0 0 56 88 1 1 0 0 0 57 66 1 0 0 0 0 57 68 1 1 0 0 0 57 80 1 0 0 0 0 58 67 1 1 0 0 0 58 89 1 0 0 0 0 59 68 1 6 0 0 0 59109 1 0 0 0 0 60 70 1 1 0 0 0 60 92 1 0 0 0 0 61 81 2 0 0 0 0 61 99 1 0 0 0 0 62 82 2 0 0 0 0 62102 1 0 0 0 0 63 90 1 0 0 0 0 63105 1 6 0 0 0 64 96 1 0 0 0 0 64103 1 1 0 0 0 65100 1 0 0 0 0 65105 1 1 0 0 0 66 97 1 0 0 0 0 66104 1 1 0 0 0 67 8 1 1 0 0 0 67 72 1 0 0 0 0 68 9 1 6 0 0 0 68110 1 0 0 0 0 69 19 1 1 0 0 0 69106 1 0 0 0 0 69109 1 0 0 0 0 69110 1 0 0 0 0 70 93 1 1 0 0 0 70107 1 0 0 0 0 70108 1 0 0 0 0 72 83 2 0 0 0 0 72 84 2 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1595.55
Volume:	1444.55
LogP:	3.897
LogD:	2.664
LogS:	-3.739
# Rotatable Bonds:	23
TPSA:	479.1
# H-Bond Aceptor:	39
# H-Bond Donor:	8
# Rings:	13
# Heavy Atoms:	40

MedChem Properties

QED Drug-Likeness Score:	0.048
Synthetic Accessibility Score:	8.272
Fsp3:	0.8
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.021
MDCK Permeability:	0.000792263715993613
Pgp-inhibitor:	0.002
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	0.641
20% Bioavailability (F20%):	0.0
30% Bioavailability (F30%):	0.06

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.239
Plasma Protein Binding (PPB):	66.052978515625%
Volume Distribution (VD):	-0.291
Pgp-substrate:	5.370580673217773%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.999
CYP2C19-inhibitor:	0.011
CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.022
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.039
CYP3A4-inhibitor:	0.152
CYP3A4-substrate:	0.889

ADMET: Excretion

Clearance (CL):	0.253
Half-life (T1/2):	0.395

ADMET: Toxicity

hERG Blockers:	0.617
Human Hepatotoxicity (H-HT):	0.166
Drug-inuced Liver Injury (DILI):	0.996
AMES Toxicity:	0.133
Rat Oral Acute Toxicity:	0.065
Maximum Recommended Daily Dose:	0.02
Skin Sensitization:	0.793
Carcinogencity:	0.118
Eye Corrosion:	0.003
Eye Irritation:	0.027
Respiratory Toxicity:	0.035

Download Data

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

Natural Product: NPC85735

Natural Product ID:	NPC85735
*Common Name:**	[(2R,3R,4R,6S)-6-[(2R,2'r,3's,3Ar,4R,4'r,6S,7S,7Ar)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(3Ar,3'as,4R,6's,7R,7'r,7As,7'as)-7-(2,4-Dihydroxy-6-Methylbenzoyl)Oxy-7'-Hydroxyspiro[3A,6,7,7A-Tetrahydro-[1,3]Dioxolo[4,5-C]Pyran-4,2'-4,6,7,7A-Tetrahydro-3Ah-[1,3]Dioxolo[4,5-C]Pyran]-6'-Yl]Oxy-4-Hydroxy-5-Methoxy-2-(Methoxymethyl)Oxan-3-Yl]Oxy-3-Hydroxy-5-Methoxy-6-Methyloxan-4-Yl]Oxy-4',7-Dihydroxy-2',4,7A-Trimethylspiro[3A,4,6,7-Tetrahydro-[1,3]Dioxolo[4,5-C]Pyran-2,6'-Oxane]-3'-Yl]Oxy-4-[(2S,4S,5R,6S)-5-Methoxy-4,6-Dimethyl-4-Nitrooxan-2-Yl]Oxy-2-Methyloxan-3-Yl] 3-Chloro-4-Hydroxy-2-Methoxy-6-Methylbenzoate
IUPAC Name:	[(2R,3R,4R,6S)-6-[(2R,2'R,3'S,3aR,4R,4'R,6S,7S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(3aR,3'aS,4R,6'S,7R,7'R,7aS,7'aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7'-hydroxyspiro[3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6'-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4',7-dihydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-[(2S,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-2-methyloxan-3-yl] 3-chloro-4-hydroxy-2-methoxy-6-methylbenzoate
Synonyms:	SCH-58771
Standard InCHIKey:	FLUSUFZXDQYQHR-ZHWARYNPSA-N
Standard InCHI:	InChI=1S/C70H98ClNO38/c1-25-15-32(73)17-33(74)42(25)61(81)99-38-23-93-70(60-53(38)91-24-92-60)107-39-22-90-63(46(78)52(39)108-70)105-65-56(88-13)45(77)51(37(100-65)21-85-10)103-64-47(79)55(50(86-11)28(4)96-64)104-66-57(80)68(9)59(31(7)97-66)109-69(110-68)19-35(76)48(29(5)106-69)101-40-18-36(98-41-20-67(8,72(83)84)58(89-14)30(6)95-41)49(27(3)94-40)102-62(82)43-26(2)16-34(75)44(71)54(43)87-12/h15-17,27-31,35-41,45-53,55-60,63-66,73-80H,18-24H2,1-14H3/t27-,28-,29-,30+,31-,35-,36-,37-,38-,39+,40+,41+,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69-,70-/m1/s1
SMILES:	COC[C@H]1O[C@@H](O[C@@H]2OC[C@H]3[C@H]([C@H]2O)O[C@@]2(O3)OC[C@H]([C@H]3[C@H]2OCO3)OC(=O)c2c(C)cc(cc2O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]2[C@]([C@@H]1O)(C)O[C@]1(O2)C[C@@H](O)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)N(=O)=O)OC)OC(=O)c1c(C)cc(c(c1OC)Cl)O)OC)O)OC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL447387
PubChem CID:	44575974
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0000198] Oligosaccharides

*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
NPO21710.1	Micromonospora carbonacea	Under-species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[12444681]

☑ 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
Others	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	17.0	mm	PMID[501779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	16.0	mm	PMID[501779]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	20.0	mm	PMID[501779]

☑ 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 NPC85735 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	463
0.1-0.2	2091
0.2-0.3	5542
0.3-0.4	11444
0.4-0.5	9440
0.5-0.6	10419
0.6-0.7	3234
0.7-0.8	60
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9747	High Similarity	NPC133678
0.961	High Similarity	NPC83933
0.9515	High Similarity	NPC167027
0.774	Intermediate Similarity	NPC136411
0.7677	Intermediate Similarity	NPC69868
0.7574	Intermediate Similarity	NPC249977
0.7525	Intermediate Similarity	NPC257309
0.7475	Intermediate Similarity	NPC7752
0.7475	Intermediate Similarity	NPC99216
0.7463	Intermediate Similarity	NPC137871
0.7463	Intermediate Similarity	NPC9002
0.7463	Intermediate Similarity	NPC257011
0.7463	Intermediate Similarity	NPC288152
0.7438	Intermediate Similarity	NPC68592
0.7438	Intermediate Similarity	NPC298666
0.7438	Intermediate Similarity	NPC262222
0.7415	Intermediate Similarity	NPC199079
0.7415	Intermediate Similarity	NPC210808
0.7404	Intermediate Similarity	NPC120952
0.7404	Intermediate Similarity	NPC241196
0.7395	Intermediate Similarity	NPC470194
0.7395	Intermediate Similarity	NPC470198
0.7395	Intermediate Similarity	NPC470195
0.7395	Intermediate Similarity	NPC470197
0.7395	Intermediate Similarity	NPC470200
0.7395	Intermediate Similarity	NPC316274
0.7395	Intermediate Similarity	NPC282474
0.7395	Intermediate Similarity	NPC470196
0.7395	Intermediate Similarity	NPC314687
0.7395	Intermediate Similarity	NPC470193
0.7391	Intermediate Similarity	NPC63105
0.7371	Intermediate Similarity	NPC470099
0.7359	Intermediate Similarity	NPC316461
0.734	Intermediate Similarity	NPC311850
0.7333	Intermediate Similarity	NPC470453
0.7333	Intermediate Similarity	NPC164047
0.7333	Intermediate Similarity	NPC470448
0.7333	Intermediate Similarity	NPC469371
0.7333	Intermediate Similarity	NPC470452
0.7321	Intermediate Similarity	NPC471802
0.7311	Intermediate Similarity	NPC221140
0.7311	Intermediate Similarity	NPC229817
0.7311	Intermediate Similarity	NPC475220
0.7311	Intermediate Similarity	NPC475352
0.7311	Intermediate Similarity	NPC473686
0.7308	Intermediate Similarity	NPC198199
0.7302	Intermediate Similarity	NPC470199
0.7302	Intermediate Similarity	NPC314459
0.7299	Intermediate Similarity	NPC35924
0.7299	Intermediate Similarity	NPC199172
0.7291	Intermediate Similarity	NPC475382
0.7291	Intermediate Similarity	NPC298171
0.729	Intermediate Similarity	NPC470100
0.7286	Intermediate Similarity	NPC84494
0.7286	Intermediate Similarity	NPC245059
0.7281	Intermediate Similarity	NPC313541
0.7277	Intermediate Similarity	NPC328093
0.7277	Intermediate Similarity	NPC282636
0.7277	Intermediate Similarity	NPC294863
0.7268	Intermediate Similarity	NPC70441
0.726	Intermediate Similarity	NPC213052
0.7255	Intermediate Similarity	NPC473644
0.7251	Intermediate Similarity	NPC475161
0.7251	Intermediate Similarity	NPC477860
0.7246	Intermediate Similarity	NPC138990
0.7246	Intermediate Similarity	NPC175429
0.7246	Intermediate Similarity	NPC209550
0.7246	Intermediate Similarity	NPC298778
0.7246	Intermediate Similarity	NPC277532
0.7241	Intermediate Similarity	NPC101636
0.7235	Intermediate Similarity	NPC48822
0.723	Intermediate Similarity	NPC33083
0.723	Intermediate Similarity	NPC241847
0.7228	Intermediate Similarity	NPC279732
0.722	Intermediate Similarity	NPC287889
0.722	Intermediate Similarity	NPC135358
0.7217	Intermediate Similarity	NPC473631
0.7217	Intermediate Similarity	NPC473717
0.7217	Intermediate Similarity	NPC475662
0.7217	Intermediate Similarity	NPC293227
0.7212	Intermediate Similarity	NPC470560
0.7212	Intermediate Similarity	NPC180918
0.7212	Intermediate Similarity	NPC261254
0.7204	Intermediate Similarity	NPC192539
0.7198	Intermediate Similarity	NPC293629
0.7198	Intermediate Similarity	NPC473202
0.7198	Intermediate Similarity	NPC105283
0.7198	Intermediate Similarity	NPC43587
0.7192	Intermediate Similarity	NPC246469
0.7192	Intermediate Similarity	NPC97285
0.7192	Intermediate Similarity	NPC142860
0.7192	Intermediate Similarity	NPC271270
0.719	Intermediate Similarity	NPC255799
0.719	Intermediate Similarity	NPC292019
0.719	Intermediate Similarity	NPC48984
0.719	Intermediate Similarity	NPC312630
0.719	Intermediate Similarity	NPC473862
0.719	Intermediate Similarity	NPC122467
0.719	Intermediate Similarity	NPC89127
0.719	Intermediate Similarity	NPC324220
0.719	Intermediate Similarity	NPC475233
0.719	Intermediate Similarity	NPC46958
0.719	Intermediate Similarity	NPC471669
0.719	Intermediate Similarity	NPC202908
0.719	Intermediate Similarity	NPC14187
0.7184	Intermediate Similarity	NPC189564
0.7184	Intermediate Similarity	NPC12013
0.7184	Intermediate Similarity	NPC256188
0.7184	Intermediate Similarity	NPC64425
0.7184	Intermediate Similarity	NPC11432
0.7184	Intermediate Similarity	NPC32641
0.7184	Intermediate Similarity	NPC186816
0.7184	Intermediate Similarity	NPC142142
0.7184	Intermediate Similarity	NPC477613
0.7184	Intermediate Similarity	NPC203145
0.7184	Intermediate Similarity	NPC221342
0.7184	Intermediate Similarity	NPC476470
0.7183	Intermediate Similarity	NPC275977
0.7183	Intermediate Similarity	NPC249560
0.7183	Intermediate Similarity	NPC106700
0.7183	Intermediate Similarity	NPC223860
0.7177	Intermediate Similarity	NPC25724
0.7176	Intermediate Similarity	NPC264302
0.7176	Intermediate Similarity	NPC48474
0.7163	Intermediate Similarity	NPC477572
0.7163	Intermediate Similarity	NPC470562
0.7163	Intermediate Similarity	NPC105095
0.7163	Intermediate Similarity	NPC79056
0.7163	Intermediate Similarity	NPC477571
0.7163	Intermediate Similarity	NPC477573
0.7163	Intermediate Similarity	NPC44328
0.7163	Intermediate Similarity	NPC177731
0.7163	Intermediate Similarity	NPC316091
0.7163	Intermediate Similarity	NPC313386
0.7156	Intermediate Similarity	NPC173837
0.7156	Intermediate Similarity	NPC251417
0.7156	Intermediate Similarity	NPC89052
0.715	Intermediate Similarity	NPC473554
0.715	Intermediate Similarity	NPC298847
0.715	Intermediate Similarity	NPC295625
0.715	Intermediate Similarity	NPC87583
0.715	Intermediate Similarity	NPC470719
0.7143	Intermediate Similarity	NPC470454
0.7143	Intermediate Similarity	NPC199533
0.7143	Intermediate Similarity	NPC473634
0.7143	Intermediate Similarity	NPC68381
0.7143	Intermediate Similarity	NPC102028
0.7143	Intermediate Similarity	NPC22062
0.7143	Intermediate Similarity	NPC138811
0.7143	Intermediate Similarity	NPC474345
0.7136	Intermediate Similarity	NPC241781
0.7136	Intermediate Similarity	NPC162394
0.7136	Intermediate Similarity	NPC156785
0.7136	Intermediate Similarity	NPC475979
0.7136	Intermediate Similarity	NPC15358
0.7136	Intermediate Similarity	NPC131405
0.7136	Intermediate Similarity	NPC292929
0.7136	Intermediate Similarity	NPC76831
0.7136	Intermediate Similarity	NPC289667
0.7136	Intermediate Similarity	NPC72016
0.713	Intermediate Similarity	NPC93065
0.713	Intermediate Similarity	NPC39409
0.713	Intermediate Similarity	NPC160543
0.713	Intermediate Similarity	NPC472720
0.713	Intermediate Similarity	NPC31208
0.713	Intermediate Similarity	NPC187632
0.713	Intermediate Similarity	NPC469652
0.713	Intermediate Similarity	NPC472724
0.713	Intermediate Similarity	NPC472721
0.7129	Intermediate Similarity	NPC38438
0.7129	Intermediate Similarity	NPC470715
0.7129	Intermediate Similarity	NPC261866
0.7129	Intermediate Similarity	NPC470714
0.7129	Intermediate Similarity	NPC474522
0.7129	Intermediate Similarity	NPC470716
0.7124	Intermediate Similarity	NPC315253
0.7123	Intermediate Similarity	NPC473895
0.7122	Intermediate Similarity	NPC190450
0.7122	Intermediate Similarity	NPC244875
0.7116	Intermediate Similarity	NPC475360
0.7116	Intermediate Similarity	NPC65489
0.7116	Intermediate Similarity	NPC72554
0.7116	Intermediate Similarity	NPC30011
0.7116	Intermediate Similarity	NPC97817
0.7115	Intermediate Similarity	NPC86008
0.7115	Intermediate Similarity	NPC227508
0.7115	Intermediate Similarity	NPC195257
0.7115	Intermediate Similarity	NPC209296
0.7115	Intermediate Similarity	NPC259905
0.7114	Intermediate Similarity	NPC185103
0.711	Intermediate Similarity	NPC247104
0.7109	Intermediate Similarity	NPC475246
0.7109	Intermediate Similarity	NPC472723
0.7109	Intermediate Similarity	NPC231787
0.7109	Intermediate Similarity	NPC219043
0.7108	Intermediate Similarity	NPC200708
0.7108	Intermediate Similarity	NPC473623
0.7108	Intermediate Similarity	NPC470358
0.7104	Intermediate Similarity	NPC108744
0.7103	Intermediate Similarity	NPC25946

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 NPC85735 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	311
0.1-0.2	931
0.2-0.3	2274
0.3-0.4	3152
0.4-0.5	1881
0.5-0.6	510
0.6-0.7	91
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
0.7342	Intermediate Similarity	NPD7783	Phase 2
0.7342	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD8151	Discontinued
0.7163	Intermediate Similarity	NPD7472	Approved
0.7163	Intermediate Similarity	NPD7074	Phase 3
0.7143	Intermediate Similarity	NPD7808	Phase 3
0.7115	Intermediate Similarity	NPD7054	Approved
0.7104	Intermediate Similarity	NPD7696	Phase 3
0.7104	Intermediate Similarity	NPD7697	Approved
0.7104	Intermediate Similarity	NPD7698	Approved
0.7095	Intermediate Similarity	NPD7251	Discontinued
0.7072	Intermediate Similarity	NPD8320	Phase 1
0.7072	Intermediate Similarity	NPD8319	Approved
0.7054	Intermediate Similarity	NPD7701	Phase 2
0.7048	Intermediate Similarity	NPD6797	Phase 2
0.7033	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD7930	Approved
0.7	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.6996	Remote Similarity	NPD7870	Phase 2
0.6996	Remote Similarity	NPD7871	Phase 2
0.6991	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD7874	Approved
0.6986	Remote Similarity	NPD7228	Approved
0.6968	Remote Similarity	NPD6777	Approved
0.6968	Remote Similarity	NPD6778	Approved
0.6968	Remote Similarity	NPD6782	Approved
0.6968	Remote Similarity	NPD6776	Approved
0.6968	Remote Similarity	NPD6780	Approved
0.6968	Remote Similarity	NPD6779	Approved
0.6968	Remote Similarity	NPD6781	Approved
0.6959	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD7700	Phase 2
0.6878	Remote Similarity	NPD7699	Phase 2
0.6875	Remote Similarity	NPD7435	Discontinued
0.683	Remote Similarity	NPD6823	Phase 2
0.6825	Remote Similarity	NPD3818	Discontinued
0.6822	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD7801	Approved
0.6791	Remote Similarity	NPD8312	Approved
0.6791	Remote Similarity	NPD8313	Approved
0.6776	Remote Similarity	NPD7240	Approved
0.6776	Remote Similarity	NPD6559	Discontinued
0.6742	Remote Similarity	NPD6535	Approved
0.6742	Remote Similarity	NPD6534	Approved
0.6699	Remote Similarity	NPD7819	Suspended
0.6695	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7999	Approved
0.6651	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD6166	Phase 2
0.6651	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD6234	Discontinued
0.6635	Remote Similarity	NPD4965	Approved
0.6635	Remote Similarity	NPD4967	Phase 2
0.6635	Remote Similarity	NPD4966	Approved
0.6634	Remote Similarity	NPD4380	Phase 2
0.6608	Remote Similarity	NPD5005	Approved
0.6608	Remote Similarity	NPD5006	Approved
0.6603	Remote Similarity	NPD7075	Discontinued
0.6592	Remote Similarity	NPD4363	Phase 3
0.6592	Remote Similarity	NPD4360	Phase 2
0.6588	Remote Similarity	NPD6959	Discontinued
0.6574	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD2403	Approved
0.6557	Remote Similarity	NPD5710	Approved
0.6557	Remote Similarity	NPD5711	Approved
0.6555	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD7685	Pre-registration
0.6537	Remote Similarity	NPD7585	Approved
0.6509	Remote Similarity	NPD7199	Phase 2
0.6507	Remote Similarity	NPD7680	Approved
0.65	Remote Similarity	NPD970	Clinical (unspecified phase)
0.65	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6494	Remote Similarity	NPD7583	Approved
0.6494	Remote Similarity	NPD7584	Approved
0.649	Remote Similarity	NPD37	Approved
0.649	Remote Similarity	NPD1934	Approved
0.6489	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6489	Remote Similarity	NPD4361	Phase 2
0.6488	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6488	Remote Similarity	NPD8059	Phase 3
0.6479	Remote Similarity	NPD6232	Discontinued
0.6473	Remote Similarity	NPD6212	Phase 3
0.6473	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6473	Remote Similarity	NPD6213	Phase 3
0.6471	Remote Similarity	NPD8150	Discontinued
0.6471	Remote Similarity	NPD2534	Approved
0.6471	Remote Similarity	NPD2533	Approved
0.6471	Remote Similarity	NPD2532	Approved
0.6465	Remote Similarity	NPD7473	Discontinued
0.6459	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6459	Remote Similarity	NPD8455	Phase 2
0.6459	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6432	Remote Similarity	NPD4420	Approved
0.6429	Remote Similarity	NPD3817	Phase 2
0.6429	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD5844	Phase 1
0.64	Remote Similarity	NPD1852	Discontinued
0.6381	Remote Similarity	NPD1465	Phase 2
0.6372	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD3749	Approved
0.6359	Remote Similarity	NPD3751	Discontinued
0.6351	Remote Similarity	NPD5402	Approved
0.6343	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD6801	Discontinued
0.6332	Remote Similarity	NPD8285	Discontinued
0.6326	Remote Similarity	NPD3787	Discontinued
0.6321	Remote Similarity	NPD3882	Suspended
0.6309	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6308	Remote Similarity	NPD5494	Approved
0.6306	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD2801	Approved
0.6286	Remote Similarity	NPD7411	Suspended
0.6262	Remote Similarity	NPD6799	Approved
0.625	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.625	Remote Similarity	NPD5403	Approved
0.6244	Remote Similarity	NPD7768	Phase 2
0.6228	Remote Similarity	NPD6312	Discontinued
0.622	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD3819	Phase 2
0.621	Remote Similarity	NPD7799	Discontinued
0.6207	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6199	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6184	Remote Similarity	NPD1511	Approved
0.6184	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6183	Remote Similarity	NPD8404	Phase 2
0.6178	Remote Similarity	NPD8434	Phase 2
0.6176	Remote Similarity	NPD1549	Phase 2
0.6171	Remote Similarity	NPD8014	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6161	Remote Similarity	NPD6599	Discontinued
0.6154	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD5401	Approved
0.6147	Remote Similarity	NPD5242	Approved
0.6145	Remote Similarity	NPD8067	Phase 3
0.614	Remote Similarity	NPD7296	Approved
0.6135	Remote Similarity	NPD5058	Phase 3
0.6127	Remote Similarity	NPD7266	Discontinued
0.6124	Remote Similarity	NPD1512	Approved
0.6121	Remote Similarity	NPD8438	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD5353	Approved
0.6117	Remote Similarity	NPD3750	Approved
0.6117	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6108	Remote Similarity	NPD1510	Phase 2
0.61	Remote Similarity	NPD8153	Approved
0.61	Remote Similarity	NPD8152	Approved
0.6098	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6089	Remote Similarity	NPD8407	Phase 2
0.6077	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD1653	Approved
0.6055	Remote Similarity	NPD8127	Discontinued
0.6048	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6039	Remote Similarity	NPD4628	Phase 3
0.6038	Remote Similarity	NPD7458	Discontinued
0.6036	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6032	Remote Similarity	NPD7942	Clinical (unspecified phase)
0.6017	Remote Similarity	NPD7497	Discontinued
0.6017	Remote Similarity	NPD7827	Phase 1
0.6016	Remote Similarity	NPD8366	Approved
0.601	Remote Similarity	NPD3887	Approved
0.601	Remote Similarity	NPD2354	Approved
0.6	Remote Similarity	NPD2935	Discontinued
0.6	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6	Remote Similarity	NPD2796	Approved
0.599	Remote Similarity	NPD1240	Approved
0.5984	Remote Similarity	NPD8491	Approved
0.598	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.597	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.5968	Remote Similarity	NPD6625	Approved
0.5966	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD3857	Clinical (unspecified phase)
0.5961	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.596	Remote Similarity	NPD8469	Approved
0.5956	Remote Similarity	NPD8368	Discontinued
0.5952	Remote Similarity	NPD7390	Discontinued
0.5935	Remote Similarity	NPD4972	Discontinued
0.5931	Remote Similarity	NPD1607	Approved
0.5924	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.5922	Remote Similarity	NPD1551	Phase 2
0.5921	Remote Similarity	NPD6784	Approved
0.5921	Remote Similarity	NPD6785	Approved
0.5915	Remote Similarity	NPD7565	Approved
0.5913	Remote Similarity	NPD8360	Approved
0.5913	Remote Similarity	NPD8361	Approved
0.5906	Remote Similarity	NPD6723	Discontinued
0.5899	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.589	Remote Similarity	NPD4914	Approved
0.5888	Remote Similarity	NPD3226	Approved
0.5887	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.5887	Remote Similarity	NPD7907	Approved
0.5885	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD230	Phase 1
0.5882	Remote Similarity	NPD7229	Phase 3
0.588	Remote Similarity	NPD6844	Discontinued
0.5875	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.5874	Remote Similarity	NPD3748	Approved

Bioactivity similarity: Similar Natural Products in NPASS

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

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

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data