NPASS Compound

Structure

NPC476113 OpenBabel07101719202D 128141 0 0 1 0 0 0 0 0999 V2000 4.2696 -1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0779 5.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -3.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -3.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 2.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 -0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1844 -3.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8816 -3.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2320 -3.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6264 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9768 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4188 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4664 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7078 1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2696 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 -2.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6626 4.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4932 3.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2470 4.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5616 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5391 1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3066 -5.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2560 -4.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3807 5.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6740 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 -1.4790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5165 4.4371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4456 3.1289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1009 4.4371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8168 -1.1228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6852 -2.4650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1939 2.5001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6852 1.4790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5617 1.4790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7078 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7078 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2696 1.4790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2112 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5165 3.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7008 2.1765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5391 -2.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1463 2.2449 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8313 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3930 -2.4650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6626 2.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3930 -1.4790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2470 2.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1671 -1.5648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1009 3.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1195 -1.8200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6852 0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4015 1.2925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0036 1.4793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7043 0.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8318 -4.4435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9774 1.4790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3930 3.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8087 3.4510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9119 -0.6124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5391 -0.9860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0512 1.7345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7519 0.8504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6775 -3.4696 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1023 0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -2.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4157 1.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8539 0.4930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9532 -4.8911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7078 -0.9860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1235 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 -3.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6861 -6.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 -1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 5.3573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3704 4.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1428 3.8261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9548 4.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7692 -1.3780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 0.4930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9084 0.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3704 2.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6532 1.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5391 -3.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8435 2.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 -0.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2470 -2.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6626 1.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2470 -0.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2470 1.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4699 -2.2620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7103 -4.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 1.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3327 -5.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 4.1497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3930 4.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8087 4.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6091 0.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7960 2.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5391 2.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7036 -3.3154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 -1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 1.8029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 1.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 1.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2588 0.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9548 2.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3747 -2.7724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5391 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3539 1.0373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9595 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 0.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 80 1 0 0 0 0 4 80 1 0 0 0 0 5 81 1 0 0 0 0 6 81 1 0 0 0 0 8 83 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 38 2 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 2 0 0 0 0 17 49 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 82 1 0 0 0 0 22 83 1 0 0 0 0 23 24 1 0 0 0 0 23 80 1 0 0 0 0 24 86 1 0 0 0 0 25 40 1 0 0 0 0 25 80 1 0 0 0 0 26 50 1 0 0 0 0 26 84 1 0 0 0 0 27 88 1 0 0 0 0 28 41 1 0 0 0 0 28113 1 0 0 0 0 29 42 1 0 0 0 0 29115 1 0 0 0 0 30 43 1 0 0 0 0 30112 1 0 0 0 0 31 44 1 0 0 0 0 31114 1 0 0 0 0 32111 1 0 0 0 0 33116 1 0 0 0 0 34 85 1 0 0 0 0 34 89 1 0 0 0 0 35 85 1 0 0 0 0 35117 1 0 0 0 0 36 87 2 3 0 0 0 36 90 1 0 0 0 0 37 91 2 0 0 0 0 37111 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 40 86 1 6 0 0 0 41 54 1 0 0 0 0 41 92 1 1 0 0 0 42 55 1 0 0 0 0 42 93 1 6 0 0 0 43 64 1 0 0 0 0 43 94 1 6 0 0 0 44 65 1 0 0 0 0 44 95 1 6 0 0 0 45 27 1 1 0 0 0 45 56 1 0 0 0 0 45118 1 0 0 0 0 46 32 1 1 0 0 0 46 57 1 0 0 0 0 46119 1 0 0 0 0 47 33 1 6 0 0 0 47 66 1 0 0 0 0 47120 1 0 0 0 0 48 81 1 0 0 0 0 48 82 1 1 0 0 0 49 82 1 1 0 0 0 49 83 1 0 0 0 0 50 86 1 6 0 0 0 50 96 1 0 0 0 0 51 81 1 0 0 0 0 51121 1 1 0 0 0 52 97 2 0 0 0 0 52122 1 0 0 0 0 53 58 1 0 0 0 0 53 71 1 0 0 0 0 53 87 1 1 0 0 0 54 60 1 0 0 0 0 54 98 1 6 0 0 0 55 68 1 0 0 0 0 55 99 1 1 0 0 0 56 59 1 0 0 0 0 56100 1 6 0 0 0 57 67 1 0 0 0 0 57101 1 6 0 0 0 58 66 1 0 0 0 0 58102 1 6 0 0 0 59 61 1 0 0 0 0 59103 1 1 0 0 0 60 73 1 0 0 0 0 60104 1 1 0 0 0 61 75 1 0 0 0 0 61105 1 6 0 0 0 62 64 1 0 0 0 0 62 72 1 0 0 0 0 62106 1 1 0 0 0 63 65 1 0 0 0 0 63 74 1 0 0 0 0 63107 1 6 0 0 0 64123 1 6 0 0 0 65124 1 1 0 0 0 66125 1 1 0 0 0 67 69 1 0 0 0 0 67126 1 1 0 0 0 68 76 1 0 0 0 0 68122 1 6 0 0 0 69 77 1 0 0 0 0 69127 1 6 0 0 0 70 78 1 0 0 0 0 70 85 1 1 0 0 0 70108 1 0 0 0 0 71120 1 0 0 0 0 71121 1 6 0 0 0 72112 1 0 0 0 0 72116 1 6 0 0 0 73113 1 0 0 0 0 73123 1 6 0 0 0 74114 1 0 0 0 0 74127 1 1 0 0 0 75118 1 0 0 0 0 75125 1 1 0 0 0 76115 1 0 0 0 0 76126 1 1 0 0 0 77119 1 0 0 0 0 77128 1 1 0 0 0 78117 1 0 0 0 0 78124 1 6 0 0 0 79109 2 0 0 0 0 79128 1 0 0 0 0 82 7 1 1 0 0 0 83 84 1 6 0 0 0 84 9 1 6 0 0 0 85110 1 1 0 0 0 86 79 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1831.8
Volume:	1723.889
LogP:	0.99
LogD:	0.688
LogS:	-2.526
# Rotatable Bonds:	29
TPSA:	630.82
# H-Bond Aceptor:	42
# H-Bond Donor:	20
# Rings:	14
# Heavy Atoms:	42

MedChem Properties

QED Drug-Likeness Score:	0.014
Synthetic Accessibility Score:	8.118
Fsp3:	0.837
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.108
MDCK Permeability:	0.0004000350018031895
Pgp-inhibitor:	0.002
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.213
Plasma Protein Binding (PPB):	50.226837158203125%
Volume Distribution (VD):	-0.515
Pgp-substrate:	22.367639541625977%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.004
CYP2C19-inhibitor:	0.0
CYP2C19-substrate:	0.042
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.006
CYP2D6-substrate:	0.016
CYP3A4-inhibitor:	0.068
CYP3A4-substrate:	0.001

ADMET: Excretion

Clearance (CL):	-1.847
Half-life (T1/2):	0.698

ADMET: Toxicity

hERG Blockers:	0.105
Human Hepatotoxicity (H-HT):	0.139
Drug-inuced Liver Injury (DILI):	0.778
AMES Toxicity:	0.06
Rat Oral Acute Toxicity:	0.019
Maximum Recommended Daily Dose:	0.912
Skin Sensitization:	0.206
Carcinogencity:	0.008
Eye Corrosion:	0.003
Eye Irritation:	0.004
Respiratory Toxicity:	0.021

Download Data

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

Natural Product: NPC476113

Natural Product ID:	NPC476113
*Common Name:**	3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-Dglucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}-Echinocystic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-O-Cinnamoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester
IUPAC Name:	[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms:
Standard InCHIKey:	NXOJPRIMQZRNEZ-VHBDHRCWSA-N
Standard InCHI:	InChI=1S/C86H129NO41/c1-36(90)87-53-58(102)66(125-75-61(105)59(103)56(100)45(27-88)118-75)47(33-116-72-62(106)64(43(94)30-112-72)123-73-60(104)54(98)41(92)28-113-73)120-71(53)121-51-20-21-82(7)48(81(51,5)6)19-22-83(8)49(82)17-16-39-40-25-80(3,4)23-24-86(40,50(96)26-84(39,83)9)79(109)128-77-69(127-74-63(107)65(44(95)31-114-74)124-78-70(108)85(110,34-89)35-117-78)67(57(101)46(119-77)32-111-37(2)91)126-76-68(55(99)42(93)29-115-76)122-52(97)18-15-38-13-11-10-12-14-38/h10-16,18,40-51,53-78,88-89,92-96,98-108,110H,17,19-35H2,1-9H3,(H,87,90)/b18-15+/t40-,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,53+,54-,55-,56+,57+,58+,59-,60+,61+,62+,63+,64-,65-,66+,67-,68+,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83+,84+,85+,86+/m0/s1
SMILES:	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)/C=C/c2ccccc2)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL527074
PubChem CID:	44566572
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

*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
NPO11507	Entada africana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16989528]
NPO11507	Entada africana	Species	Fabaceae	Eukaryota	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
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT71	Cell Line	HEK293	Homo sapiens	IC50	=	560.0	nM	PMID[531573]
NPT1182	Cell Line	J774.A1	Mus musculus	IC50	=	980.0	nM	PMID[531573]
NPT3470	Cell Line	WEHI-164	Mus musculus	IC50	=	940.0	nM	PMID[531573]

☑ 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 NPC476113 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	232
0.1-0.2	917
0.2-0.3	2262
0.3-0.4	5565
0.4-0.5	17077
0.5-0.6	12804
0.6-0.7	3367
0.7-0.8	423
0.8-0.85	35
0.85-0.9	8
0.9-0.95	1
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9753	High Similarity	NPC475345
0.9693	High Similarity	NPC475649
0.9444	High Similarity	NPC120667
0.9444	High Similarity	NPC278272
0.8625	High Similarity	NPC265699
0.8625	High Similarity	NPC475527
0.8571	High Similarity	NPC100612
0.8571	High Similarity	NPC174336
0.8571	High Similarity	NPC187497
0.8571	High Similarity	NPC475599
0.8571	High Similarity	NPC113620
0.821	Intermediate Similarity	NPC264270
0.821	Intermediate Similarity	NPC40085
0.8176	Intermediate Similarity	NPC475584
0.8176	Intermediate Similarity	NPC475394
0.8176	Intermediate Similarity	NPC475152
0.8148	Intermediate Similarity	NPC111466
0.8125	Intermediate Similarity	NPC475892
0.8107	Intermediate Similarity	NPC477467
0.8047	Intermediate Similarity	NPC477474
0.8047	Intermediate Similarity	NPC477472
0.8047	Intermediate Similarity	NPC477470
0.7937	Intermediate Similarity	NPC210729
0.7937	Intermediate Similarity	NPC82931
0.7937	Intermediate Similarity	NPC172365
0.7914	Intermediate Similarity	NPC475513
0.7914	Intermediate Similarity	NPC473755
0.787	Intermediate Similarity	NPC69425
0.7812	Intermediate Similarity	NPC243680
0.7812	Intermediate Similarity	NPC200788
0.7778	Intermediate Similarity	NPC472375
0.7758	Intermediate Similarity	NPC61717
0.7758	Intermediate Similarity	NPC244380
0.7751	Intermediate Similarity	NPC329657
0.7736	Intermediate Similarity	NPC75318
0.7736	Intermediate Similarity	NPC235772
0.7736	Intermediate Similarity	NPC280941
0.7697	Intermediate Similarity	NPC477466
0.7697	Intermediate Similarity	NPC477469
0.7697	Intermediate Similarity	NPC477471
0.7697	Intermediate Similarity	NPC477473
0.7688	Intermediate Similarity	NPC145899
0.7684	Intermediate Similarity	NPC472392
0.7683	Intermediate Similarity	NPC193579
0.7683	Intermediate Similarity	NPC298469
0.7673	Intermediate Similarity	NPC76999
0.7656	Intermediate Similarity	NPC289383
0.7644	Intermediate Similarity	NPC472391
0.7636	Intermediate Similarity	NPC214821
0.7636	Intermediate Similarity	NPC298067
0.7617	Intermediate Similarity	NPC116862
0.7614	Intermediate Similarity	NPC150893
0.7614	Intermediate Similarity	NPC475505
0.7614	Intermediate Similarity	NPC475437
0.7614	Intermediate Similarity	NPC475464
0.7614	Intermediate Similarity	NPC295408
0.7614	Intermediate Similarity	NPC329960
0.7614	Intermediate Similarity	NPC473641
0.7614	Intermediate Similarity	NPC473797
0.7614	Intermediate Similarity	NPC475300
0.761	Intermediate Similarity	NPC73829
0.761	Intermediate Similarity	NPC119794
0.7588	Intermediate Similarity	NPC70236
0.7588	Intermediate Similarity	NPC475218
0.7588	Intermediate Similarity	NPC476092
0.7588	Intermediate Similarity	NPC475447
0.7586	Intermediate Similarity	NPC476784
0.7584	Intermediate Similarity	NPC475198
0.7584	Intermediate Similarity	NPC475531
0.7584	Intermediate Similarity	NPC475175
0.7576	Intermediate Similarity	NPC141669
0.7561	Intermediate Similarity	NPC162910
0.756	Intermediate Similarity	NPC298005
0.756	Intermediate Similarity	NPC36463
0.7557	Intermediate Similarity	NPC475536
0.7557	Intermediate Similarity	NPC165234
0.7547	Intermediate Similarity	NPC475472
0.7546	Intermediate Similarity	NPC302276
0.7529	Intermediate Similarity	NPC474564
0.7528	Intermediate Similarity	NPC473468
0.7528	Intermediate Similarity	NPC473557
0.7528	Intermediate Similarity	NPC475567
0.7527	Intermediate Similarity	NPC13989
0.75	Intermediate Similarity	NPC31171
0.75	Intermediate Similarity	NPC237240
0.7484	Intermediate Similarity	NPC147032
0.7444	Intermediate Similarity	NPC469420
0.7444	Intermediate Similarity	NPC102465
0.7443	Intermediate Similarity	NPC477623
0.7439	Intermediate Similarity	NPC180770
0.7439	Intermediate Similarity	NPC265908
0.7394	Intermediate Similarity	NPC471623
0.7391	Intermediate Similarity	NPC471024
0.7384	Intermediate Similarity	NPC472761
0.7384	Intermediate Similarity	NPC469448
0.7375	Intermediate Similarity	NPC290276
0.7375	Intermediate Similarity	NPC10883
0.7375	Intermediate Similarity	NPC222951
0.7375	Intermediate Similarity	NPC198918
0.7375	Intermediate Similarity	NPC43589
0.7375	Intermediate Similarity	NPC35338
0.7375	Intermediate Similarity	NPC204214
0.7375	Intermediate Similarity	NPC10121
0.7375	Intermediate Similarity	NPC124878
0.7375	Intermediate Similarity	NPC311178
0.7375	Intermediate Similarity	NPC300655
0.7375	Intermediate Similarity	NPC231888
0.7375	Intermediate Similarity	NPC63404
0.7375	Intermediate Similarity	NPC92283
0.7368	Intermediate Similarity	NPC201692
0.7365	Intermediate Similarity	NPC111586
0.7365	Intermediate Similarity	NPC108852
0.7365	Intermediate Similarity	NPC261709
0.7356	Intermediate Similarity	NPC472658
0.7356	Intermediate Similarity	NPC472657
0.7354	Intermediate Similarity	NPC206211
0.7354	Intermediate Similarity	NPC324251
0.7354	Intermediate Similarity	NPC473400
0.7354	Intermediate Similarity	NPC317882
0.7354	Intermediate Similarity	NPC306001
0.7354	Intermediate Similarity	NPC275170
0.7354	Intermediate Similarity	NPC471629
0.7354	Intermediate Similarity	NPC471754
0.7353	Intermediate Similarity	NPC173934
0.734	Intermediate Similarity	NPC327699
0.733	Intermediate Similarity	NPC469417
0.7329	Intermediate Similarity	NPC233223
0.7329	Intermediate Similarity	NPC324933
0.7329	Intermediate Similarity	NPC319719
0.7329	Intermediate Similarity	NPC475177
0.7329	Intermediate Similarity	NPC322904
0.7329	Intermediate Similarity	NPC196874
0.7329	Intermediate Similarity	NPC471025
0.7329	Intermediate Similarity	NPC183816
0.7329	Intermediate Similarity	NPC473679
0.7329	Intermediate Similarity	NPC475444
0.7314	Intermediate Similarity	NPC5115
0.7314	Intermediate Similarity	NPC469398
0.7312	Intermediate Similarity	NPC77651
0.7312	Intermediate Similarity	NPC28069
0.7308	Intermediate Similarity	NPC477488
0.7306	Intermediate Similarity	NPC473490
0.7306	Intermediate Similarity	NPC473558
0.7299	Intermediate Similarity	NPC477905
0.7299	Intermediate Similarity	NPC472548
0.7292	Intermediate Similarity	NPC215892
0.7292	Intermediate Similarity	NPC242662
0.7292	Intermediate Similarity	NPC321072
0.7292	Intermediate Similarity	NPC191193
0.7288	Intermediate Similarity	NPC477736
0.7288	Intermediate Similarity	NPC469399
0.7283	Intermediate Similarity	NPC475561
0.7283	Intermediate Similarity	NPC469421
0.7283	Intermediate Similarity	NPC475417
0.7263	Intermediate Similarity	NPC473300
0.7263	Intermediate Similarity	NPC453583
0.7263	Intermediate Similarity	NPC475336
0.7254	Intermediate Similarity	NPC471606
0.7254	Intermediate Similarity	NPC181964
0.7254	Intermediate Similarity	NPC208553
0.725	Intermediate Similarity	NPC220838
0.725	Intermediate Similarity	NPC472270
0.725	Intermediate Similarity	NPC162925
0.725	Intermediate Similarity	NPC472269
0.725	Intermediate Similarity	NPC87153
0.725	Intermediate Similarity	NPC45606
0.725	Intermediate Similarity	NPC23020
0.725	Intermediate Similarity	NPC472268
0.725	Intermediate Similarity	NPC112492
0.7239	Intermediate Similarity	NPC477072
0.7232	Intermediate Similarity	NPC477735
0.7225	Intermediate Similarity	NPC108276
0.7225	Intermediate Similarity	NPC33372
0.7225	Intermediate Similarity	NPC163578
0.7225	Intermediate Similarity	NPC470274
0.7225	Intermediate Similarity	NPC67246
0.7222	Intermediate Similarity	NPC230331
0.7216	Intermediate Similarity	NPC472549
0.7216	Intermediate Similarity	NPC469422
0.7216	Intermediate Similarity	NPC34066
0.7209	Intermediate Similarity	NPC94602
0.7204	Intermediate Similarity	NPC124828
0.7188	Intermediate Similarity	NPC172769
0.7188	Intermediate Similarity	NPC124690
0.7188	Intermediate Similarity	NPC184195
0.7188	Intermediate Similarity	NPC205
0.7188	Intermediate Similarity	NPC166521
0.7188	Intermediate Similarity	NPC281470
0.7173	Intermediate Similarity	NPC40539
0.7172	Intermediate Similarity	NPC314941
0.716	Intermediate Similarity	NPC190849
0.716	Intermediate Similarity	NPC171007
0.716	Intermediate Similarity	NPC284625
0.716	Intermediate Similarity	NPC69176
0.7159	Intermediate Similarity	NPC469477
0.7159	Intermediate Similarity	NPC133430
0.7152	Intermediate Similarity	NPC209851
0.7151	Intermediate Similarity	NPC200471
0.7151	Intermediate Similarity	NPC470157
0.7151	Intermediate Similarity	NPC469349

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 NPC476113 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	161
0.1-0.2	487
0.2-0.3	1134
0.3-0.4	2867
0.4-0.5	3258
0.5-0.6	1057
0.6-0.7	176
0.7-0.8	10
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
0.7809	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.765	Intermediate Similarity	NPD8407	Phase 2
0.75	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD8368	Discontinued
0.7409	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD8435	Approved
0.7394	Intermediate Similarity	NPD8360	Approved
0.7394	Intermediate Similarity	NPD8361	Approved
0.7287	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD8485	Approved
0.7172	Intermediate Similarity	NPD8320	Phase 1
0.7172	Intermediate Similarity	NPD8319	Approved
0.6989	Remote Similarity	NPD7799	Discontinued
0.6919	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD7874	Approved
0.6905	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD7801	Approved
0.6878	Remote Similarity	NPD7783	Phase 2
0.6875	Remote Similarity	NPD8404	Phase 2
0.6869	Remote Similarity	NPD7699	Phase 2
0.6869	Remote Similarity	NPD7700	Phase 2
0.678	Remote Similarity	NPD8151	Discontinued
0.6733	Remote Similarity	NPD6823	Phase 2
0.6732	Remote Similarity	NPD7701	Phase 2
0.6717	Remote Similarity	NPD6535	Approved
0.6717	Remote Similarity	NPD6534	Approved
0.67	Remote Similarity	NPD7698	Approved
0.67	Remote Similarity	NPD7697	Approved
0.67	Remote Similarity	NPD7696	Phase 3
0.6685	Remote Similarity	NPD8417	Discontinued
0.6683	Remote Similarity	NPD8462	Phase 1
0.6585	Remote Similarity	NPD7871	Phase 2
0.6585	Remote Similarity	NPD7870	Phase 2
0.6554	Remote Similarity	NPD2575	Approved
0.6553	Remote Similarity	NPD7999	Approved
0.6552	Remote Similarity	NPD6780	Approved
0.6552	Remote Similarity	NPD6778	Approved
0.6552	Remote Similarity	NPD6777	Approved
0.6552	Remote Similarity	NPD6779	Approved
0.6552	Remote Similarity	NPD6781	Approved
0.6552	Remote Similarity	NPD6782	Approved
0.6552	Remote Similarity	NPD6776	Approved
0.654	Remote Similarity	NPD7930	Approved
0.6537	Remote Similarity	NPD7497	Discontinued
0.6528	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6513	Remote Similarity	NPD8312	Approved
0.6513	Remote Similarity	NPD8313	Approved
0.65	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.65	Remote Similarity	NPD6212	Phase 3
0.65	Remote Similarity	NPD6213	Phase 3
0.6497	Remote Similarity	NPD8150	Discontinued
0.6471	Remote Similarity	NPD2613	Approved
0.6463	Remote Similarity	NPD8517	Approved
0.6463	Remote Similarity	NPD8516	Approved
0.6463	Remote Similarity	NPD8515	Approved
0.6453	Remote Similarity	NPD2572	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD3089	Approved
0.6453	Remote Similarity	NPD2566	Approved
0.6453	Remote Similarity	NPD4746	Phase 3
0.6453	Remote Similarity	NPD4745	Approved
0.6453	Remote Similarity	NPD2574	Discontinued
0.6453	Remote Similarity	NPD3616	Approved
0.6453	Remote Similarity	NPD3088	Approved
0.6453	Remote Similarity	NPD2571	Approved
0.6453	Remote Similarity	NPD3614	Approved
0.6453	Remote Similarity	NPD2573	Approved
0.6453	Remote Similarity	NPD3087	Approved
0.6453	Remote Similarity	NPD3090	Approved
0.6453	Remote Similarity	NPD3615	Approved
0.6453	Remote Similarity	NPD2570	Approved
0.6438	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD8059	Phase 3
0.6435	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD8323	Discontinued
0.6398	Remote Similarity	NPD8455	Phase 2
0.6386	Remote Similarity	NPD8328	Phase 3
0.6379	Remote Similarity	NPD4684	Phase 3
0.6379	Remote Similarity	NPD4686	Approved
0.6379	Remote Similarity	NPD4685	Phase 3
0.6378	Remote Similarity	NPD8658	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6377	Remote Similarity	NPD7435	Discontinued
0.6376	Remote Similarity	NPD8468	Phase 2
0.6369	Remote Similarity	NPD8074	Phase 3
0.6364	Remote Similarity	NPD8513	Phase 3
0.6353	Remote Similarity	NPD8390	Approved
0.6353	Remote Similarity	NPD8392	Approved
0.6353	Remote Similarity	NPD8391	Approved
0.6335	Remote Similarity	NPD7315	Approved
0.6316	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6307	Remote Similarity	NPD6852	Discontinued
0.6304	Remote Similarity	NPD7239	Suspended
0.6298	Remote Similarity	NPD7236	Approved
0.6292	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD7228	Approved
0.6287	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD5036	Approved
0.6278	Remote Similarity	NPD7625	Phase 1
0.6272	Remote Similarity	NPD8448	Approved
0.6264	Remote Similarity	NPD7715	Approved
0.6264	Remote Similarity	NPD7714	Approved
0.625	Remote Similarity	NPD5038	Approved
0.625	Remote Similarity	NPD5037	Approved
0.6244	Remote Similarity	NPD7240	Approved
0.6243	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD8133	Approved
0.6215	Remote Similarity	NPD7827	Phase 1
0.6213	Remote Similarity	NPD8451	Approved
0.6205	Remote Similarity	NPD8377	Approved
0.6205	Remote Similarity	NPD8294	Approved
0.6199	Remote Similarity	NPD7319	Approved
0.6198	Remote Similarity	NPD8127	Discontinued
0.619	Remote Similarity	NPD7829	Approved
0.619	Remote Similarity	NPD7830	Approved
0.6188	Remote Similarity	NPD8166	Discontinued
0.6186	Remote Similarity	NPD7997	Clinical (unspecified phase)
0.6184	Remote Similarity	NPD7565	Approved
0.6184	Remote Similarity	NPD8285	Discontinued
0.6183	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6181	Remote Similarity	NPD5035	Approved
0.6169	Remote Similarity	NPD8434	Phase 2
0.6168	Remote Similarity	NPD5981	Approved
0.6168	Remote Similarity	NPD8378	Approved
0.6168	Remote Similarity	NPD8335	Approved
0.6168	Remote Similarity	NPD8380	Approved
0.6168	Remote Similarity	NPD7503	Approved
0.6168	Remote Similarity	NPD8296	Approved
0.6168	Remote Similarity	NPD8379	Approved
0.6162	Remote Similarity	NPD5030	Phase 2
0.6154	Remote Similarity	NPD3131	Approved
0.6154	Remote Similarity	NPD3132	Approved
0.6154	Remote Similarity	NPD2611	Approved
0.6154	Remote Similarity	NPD4216	Approved
0.6154	Remote Similarity	NPD4215	Approved
0.6154	Remote Similarity	NPD2608	Approved
0.6154	Remote Similarity	NPD4218	Approved
0.6154	Remote Similarity	NPD2610	Approved
0.6154	Remote Similarity	NPD4217	Approved
0.6154	Remote Similarity	NPD2612	Approved
0.6154	Remote Similarity	NPD2609	Approved
0.6149	Remote Similarity	NPD4738	Phase 2
0.6136	Remote Similarity	NPD5120	Approved
0.6136	Remote Similarity	NPD5121	Approved
0.6136	Remote Similarity	NPD5119	Approved
0.6135	Remote Similarity	NPD4420	Approved
0.6131	Remote Similarity	NPD5026	Approved
0.6131	Remote Similarity	NPD5028	Approved
0.6131	Remote Similarity	NPD4954	Approved
0.6131	Remote Similarity	NPD5034	Approved
0.6131	Remote Similarity	NPD4955	Approved
0.6131	Remote Similarity	NPD36	Approved
0.6127	Remote Similarity	NPD7296	Approved
0.6126	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6125	Remote Similarity	NPD6686	Approved
0.6124	Remote Similarity	NPD2569	Approved
0.6124	Remote Similarity	NPD2567	Approved
0.6119	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6118	Remote Similarity	NPD7507	Approved
0.6111	Remote Similarity	NPD7266	Discontinued
0.6108	Remote Similarity	NPD6836	Approved
0.61	Remote Similarity	NPD7311	Approved
0.61	Remote Similarity	NPD7313	Approved
0.61	Remote Similarity	NPD7310	Approved
0.61	Remote Similarity	NPD7312	Approved
0.6099	Remote Similarity	NPD3400	Discontinued
0.6099	Remote Similarity	NPD7488	Clinical (unspecified phase)
0.6095	Remote Similarity	NPD5006	Approved
0.6095	Remote Similarity	NPD5005	Approved
0.608	Remote Similarity	NPD7961	Discontinued
0.6071	Remote Similarity	NPD8033	Approved
0.607	Remote Similarity	NPD7309	Approved
0.6063	Remote Similarity	NPD7907	Approved
0.6059	Remote Similarity	NPD6841	Approved
0.6059	Remote Similarity	NPD6843	Phase 3
0.6059	Remote Similarity	NPD6842	Approved
0.6059	Remote Similarity	NPD8299	Approved
0.6059	Remote Similarity	NPD8340	Approved
0.6059	Remote Similarity	NPD8342	Approved
0.6059	Remote Similarity	NPD8341	Approved
0.6053	Remote Similarity	NPD7972	Discontinued
0.605	Remote Similarity	NPD5032	Approved
0.6047	Remote Similarity	NPD7736	Approved
0.6045	Remote Similarity	NPD8265	Approved
0.6036	Remote Similarity	NPD5125	Phase 3
0.6036	Remote Similarity	NPD5126	Approved
0.6034	Remote Similarity	NPD7084	Phase 3
0.6032	Remote Similarity	NPD6677	Suspended
0.6029	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6024	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6023	Remote Similarity	NPD4619	Approved
0.6023	Remote Similarity	NPD4621	Approved
0.6019	Remote Similarity	NPD5676	Approved
0.6012	Remote Similarity	NPD3644	Approved
0.6012	Remote Similarity	NPD3643	Approved
0.6012	Remote Similarity	NPD3642	Approved
0.6011	Remote Similarity	NPD6333	Approved
0.6011	Remote Similarity	NPD6334	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