NPASS Compound

Structure

NPC43589 OpenBabel07101719512D 128140 0 0 1 0 0 0 0 0999 V2000 2.5436 -10.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -6.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 -7.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6307 4.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -2.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 -3.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 3.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 4.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -8.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -9.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -7.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -6.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 0.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 2.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 3.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -7.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 2.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 1.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 3.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0225 -3.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3833 -2.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 5.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -5.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -7.1155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7829 3.9161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6196 -0.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8479 -0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -1.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2393 -0.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1039 3.5304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2759 -2.8358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2301 -1.0890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3914 5.8741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.9371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8479 1.4685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8479 -1.4685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8479 4.4056 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8479 -3.4266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7518 -6.2676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7829 2.9371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3914 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3573 4.4761 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2215 -2.5824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9224 -0.3967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3914 6.8531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2272 -6.2676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3030 4.7295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5436 7.3427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9350 2.4476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4749 -1.6368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3914 0.9790 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4779 0.4756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6957 6.8531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9953 4.0372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7167 -7.1155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2351 1.2002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8730 0.7613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1807 1.4536 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0871 2.9371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7826 -0.9445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6957 -4.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 1.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6957 5.8741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5110 0.3225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7419 3.0916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9817 0.2546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2272 -7.9633 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0871 3.9161 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8370 -1.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2534 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -2.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -8.8112 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8479 2.4476 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9790 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 -0.0000 -1.9580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9049 2.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -4.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2973 -2.4068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 -1.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 -1.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -5.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6307 2.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 5.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9138 -3.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8894 -0.5499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 7.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -5.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 5.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 8.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 1.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4206 -1.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 1.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9224 1.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 7.3427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9409 4.2906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -7.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 1.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -4.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 0.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 4.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 -7.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 4.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 -0.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7962 2.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3578 -0.6445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 -2.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 5.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -4.4056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 5.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8187 1.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4341 2.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 2.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 0.0012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -8.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 32 1 0 0 0 0 6 80 1 0 0 0 0 7 80 1 0 0 0 0 8 81 1 0 0 0 0 9 81 1 0 0 0 0 12 84 1 0 0 0 0 14 82 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 32 2 0 0 0 0 17 18 1 0 0 0 0 17 36 2 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 82 1 0 0 0 0 22 83 1 0 0 0 0 23 84 1 0 0 0 0 24 37 1 0 0 0 0 24 80 1 0 0 0 0 25 45 1 0 0 0 0 25 85 1 0 0 0 0 26 47 1 0 0 0 0 26 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 29 89 1 0 0 0 0 30 38 1 0 0 0 0 30112 1 0 0 0 0 31113 1 0 0 0 0 32 70 1 0 0 0 0 33 3 1 6 0 0 0 33 48 1 0 0 0 0 33114 1 0 0 0 0 34 4 1 6 0 0 0 34 49 1 0 0 0 0 34115 1 0 0 0 0 35 5 1 1 0 0 0 35 66 1 0 0 0 0 35116 1 0 0 0 0 36 37 1 0 0 0 0 36 85 1 0 0 0 0 37 86 1 6 0 0 0 38 50 1 0 0 0 0 38 90 1 1 0 0 0 39 27 1 1 0 0 0 39 51 1 0 0 0 0 39117 1 0 0 0 0 40 28 1 6 0 0 0 40 52 1 0 0 0 0 40119 1 0 0 0 0 41 29 1 1 0 0 0 41 53 1 0 0 0 0 41118 1 0 0 0 0 42 31 1 1 0 0 0 42 54 1 0 0 0 0 42120 1 0 0 0 0 43 81 1 0 0 0 0 43 83 1 1 0 0 0 44 83 1 1 0 0 0 44 84 1 0 0 0 0 45 86 1 6 0 0 0 45 91 1 0 0 0 0 46 81 1 0 0 0 0 46122 1 1 0 0 0 47 80 1 0 0 0 0 47121 1 1 0 0 0 48 55 1 0 0 0 0 48 92 1 1 0 0 0 49 58 1 0 0 0 0 49 93 1 6 0 0 0 50 60 1 0 0 0 0 50 94 1 6 0 0 0 51 56 1 0 0 0 0 51 95 1 6 0 0 0 52 59 1 0 0 0 0 52 96 1 1 0 0 0 53 61 1 0 0 0 0 53 97 1 6 0 0 0 54 57 1 0 0 0 0 54 98 1 6 0 0 0 55 64 1 0 0 0 0 55 99 1 6 0 0 0 56 63 1 0 0 0 0 56100 1 1 0 0 0 57 62 1 0 0 0 0 57101 1 1 0 0 0 58 68 1 0 0 0 0 58102 1 6 0 0 0 59 69 1 0 0 0 0 59103 1 6 0 0 0 60 71 1 0 0 0 0 60104 1 1 0 0 0 61 73 1 0 0 0 0 61105 1 1 0 0 0 62 72 1 0 0 0 0 62106 1 6 0 0 0 63 74 1 0 0 0 0 63107 1 6 0 0 0 64 76 1 0 0 0 0 64108 1 1 0 0 0 65 67 1 0 0 0 0 65 75 1 0 0 0 0 65109 1 1 0 0 0 66 67 1 0 0 0 0 66123 1 6 0 0 0 67124 1 1 0 0 0 68 77 1 0 0 0 0 68125 1 1 0 0 0 69 78 1 0 0 0 0 69126 1 1 0 0 0 70110 2 0 0 0 0 70121 1 0 0 0 0 71112 1 0 0 0 0 71125 1 6 0 0 0 72120 1 0 0 0 0 72122 1 1 0 0 0 73118 1 0 0 0 0 73123 1 6 0 0 0 74117 1 0 0 0 0 74124 1 1 0 0 0 75116 1 0 0 0 0 75126 1 6 0 0 0 76114 1 0 0 0 0 76128 1 6 0 0 0 77113 1 6 0 0 0 77115 1 0 0 0 0 78119 1 0 0 0 0 78127 1 6 0 0 0 79111 2 0 0 0 0 79127 1 0 0 0 0 82 10 1 6 0 0 0 82128 1 0 0 0 0 83 11 1 1 0 0 0 84 85 1 6 0 0 0 85 13 1 6 0 0 0 86 79 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1842.87
Volume:	1740.784
LogP:	1.62
LogD:	0.934
LogS:	-2.542
# Rotatable Bonds:	28
TPSA:	656.34
# H-Bond Aceptor:	42
# H-Bond Donor:	23
# Rings:	13
# Heavy Atoms:	42

MedChem Properties

QED Drug-Likeness Score:	0.022
Synthetic Accessibility Score:	8.277
Fsp3:	0.907
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:	-6.527
MDCK Permeability:	0.0032705049961805344
Pgp-inhibitor:	0.007
Pgp-substrate:	1.0
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.0
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.329
Plasma Protein Binding (PPB):	46.724945068359375%
Volume Distribution (VD):	-0.655
Pgp-substrate:	20.485979080200195%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.032
CYP2C19-inhibitor:	0.0
CYP2C19-substrate:	0.051
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.014
CYP3A4-inhibitor:	0.052
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	-1.975
Half-life (T1/2):	0.78

ADMET: Toxicity

hERG Blockers:	0.11
Human Hepatotoxicity (H-HT):	0.065
Drug-inuced Liver Injury (DILI):	0.013
AMES Toxicity:	0.03
Rat Oral Acute Toxicity:	0.051
Maximum Recommended Daily Dose:	0.567
Skin Sensitization:	0.098
Carcinogencity:	0.009
Eye Corrosion:	0.003
Eye Irritation:	0.004
Respiratory Toxicity:	0.116

Download Data

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

Natural Product: NPC43589

Natural Product ID:	NPC43589
*Common Name:**	Porsapogenin 9
IUPAC Name:	[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]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:	Porsapogenin 9
Standard InCHIKey:	CDUBMGLWDMHRDS-AHQAUBLKSA-N
Standard InCHI:	InChI=1S/C86H138O42/c1-14-82(10,128-76-64(108)55(99)48(92)33(3)114-76)21-15-16-32(2)70(110)121-47-26-86(79(111)127-78-69(59(103)52(96)40(28-88)119-78)126-75-65(109)67(124-74-63(107)56(100)51(95)39(27-87)117-74)66(35(5)116-75)123-73-61(105)53(97)41(29-89)118-73)37(24-80(47,6)7)36-17-18-44-83(11)22-20-46(81(8,9)43(83)19-23-84(44,12)85(36,13)25-45(86)91)122-72-62(106)57(101)54(98)42(120-72)31-113-77-68(58(102)49(93)34(4)115-77)125-71-60(104)50(94)38(90)30-112-71/h14,16-17,33-35,37-69,71-78,87-109H,1,15,18-31H2,2-13H3/b32-16+/t33-,34-,35+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1
SMILES:	OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL506883
PubChem CID:	44566622
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

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9051910]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	stem	n.a.	PMID[15577257]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	bark	n.a.	PMID[15283458]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]

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☑ 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

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Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference
No data available in table

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☑ 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	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	IC50	=	1600.0	nM	PMID[558116]

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☑ 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 NPC43589 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	285
0.1-0.2	1592
0.2-0.3	4535
0.3-0.4	8296
0.4-0.5	11731
0.5-0.6	7606
0.6-0.7	5010
0.7-0.8	2347
0.8-0.85	561
0.85-0.9	628
0.9-0.95	73
0.95-1	33

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Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC300655
1.0	High Similarity	NPC222951
1.0	High Similarity	NPC311178
0.9917	High Similarity	NPC196874
0.9917	High Similarity	NPC183816

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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 NPC43589 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	1748
0.2-0.3	3825
0.3-0.4	2179
0.4-0.5	634
0.5-0.6	311
0.6-0.7	152
0.7-0.8	29
0.8-0.85	13
0.85-0.9	9
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.856	High Similarity	NPD8328	Phase 3
0.84	Intermediate Similarity	NPD8516	Approved
0.84	Intermediate Similarity	NPD8517	Approved
0.84	Intermediate Similarity	NPD8515	Approved
0.8279	Intermediate Similarity	NPD8133	Approved

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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