NPASS Compound

Structure

NPC250265 OpenBabel06302215232D 125138 0 0 1 0 0 0 0 0999 V2000 0.8598 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8598 -1.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7196 -0.9928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7196 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8598 0.4964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8598 1.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8598 3.4748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8598 4.4676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 4.9640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8598 4.4676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8598 3.4748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 4.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 4.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4392 4.9640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4392 5.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 6.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 4.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 3.4748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4392 2.9784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5794 3.4748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7196 2.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 1.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 2.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 3.4748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0186 4.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8784 4.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7382 4.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7382 3.4748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8784 2.9784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8784 1.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5980 2.9784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5980 4.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5980 5.9568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4577 6.4532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4577 7.4460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3175 7.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5980 7.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7382 7.4460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7382 6.4532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8784 5.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8784 7.9424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8784 8.9353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7382 9.4317 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7382 10.4245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8784 10.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 10.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0186 9.4317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1588 8.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 9.4317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2990 10.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 10.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 10.4245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5794 11.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 9.4317 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7196 8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 9.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 10.4245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8598 9.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 10.9209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7196 11.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 12.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 11.9137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 12.4101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8598 13.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 13.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 14.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 14.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 13.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 12.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 11.9137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7196 10.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 10.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 10.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 9.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 11.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 10.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 11.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 11.4173 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1588 11.9137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0186 11.4173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0186 10.4245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1588 9.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1588 8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 8.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 7.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1588 6.9496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1588 5.9568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0186 5.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8784 5.9568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7382 5.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5980 5.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8784 6.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 4.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8784 3.9712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8784 2.9784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7382 2.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5980 2.9784 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5980 3.9712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4577 4.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7382 4.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4577 2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7382 1.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 5.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 7.4460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 10.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8784 9.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8784 11.9137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 12.9065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 8.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 8.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 8.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5980 10.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5980 8.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3175 5.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 4.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 2.9784 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 -2.5794 0.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -1.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2122 1 0 0 0 0 3 4 1 0 0 0 0 3125 1 6 0 0 0 4 5 1 0 0 0 0 4124 1 1 0 0 0 5 6 1 0 0 0 0 5123 1 1 0 0 0 6 7 1 6 0 0 0 6122 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10121 1 1 0 0 0 11 12 1 0 0 0 0 11120 1 6 0 0 0 12 13 1 0 0 0 0 12119 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 6 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 1 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 1 0 0 0 22 23 1 0 0 0 0 22 25 1 6 0 0 0 23 24 1 1 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 1 0 0 0 31 32 1 0 0 0 0 31 34 1 6 0 0 0 32 33 1 6 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 37118 1 6 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 6 0 0 0 42 43 1 1 0 0 0 45 44 1 1 0 0 0 45 46 1 0 0 0 0 45 50 1 0 0 0 0 46 47 1 0 0 0 0 46117 1 6 0 0 0 47 48 1 0 0 0 0 47116 1 6 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 6 0 0 0 52 51 1 6 0 0 0 52 53 1 0 0 0 0 52113 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 62 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 0 0 0 0 57 58 1 6 0 0 0 57113 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 76 1 0 0 0 0 60 61 1 6 0 0 0 60 62 1 0 0 0 0 62 63 1 6 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 76 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 1 0 0 0 66 73 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 68 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 73 78 1 6 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 1 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 81 80 1 6 0 0 0 81 82 1 0 0 0 0 81109 1 0 0 0 0 82 83 1 0 0 0 0 82112 1 1 0 0 0 83 84 1 0 0 0 0 83111 1 6 0 0 0 84 85 1 0 0 0 0 84110 1 1 0 0 0 85 86 1 6 0 0 0 85109 1 0 0 0 0 86 87 1 0 0 0 0 88 87 1 1 0 0 0 88 89 1 0 0 0 0 88 95 1 0 0 0 0 89 90 1 0 0 0 0 89108 1 6 0 0 0 90 91 1 0 0 0 0 90107 1 1 0 0 0 91 92 1 0 0 0 0 91 96 1 6 0 0 0 92 93 1 1 0 0 0 92 95 1 0 0 0 0 93 94 1 0 0 0 0 97 96 1 1 0 0 0 97 98 1 0 0 0 0 97103 1 0 0 0 0 98 99 1 0 0 0 0 98106 1 6 0 0 0 99100 1 0 0 0 0 99105 1 6 0 0 0 100101 1 0 0 0 0 100104 1 1 0 0 0 101102 1 6 0 0 0 101103 1 0 0 0 0 113114 1 0 0 0 0 113115 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1806.83
Volume:	1679.744
LogP:	0.548
LogD:	0.564
LogS:	-2.201
# Rotatable Bonds:	23
TPSA:	668.73
# H-Bond Aceptor:	43
# H-Bond Donor:	24
# Rings:	14
# Heavy Atoms:	43

MedChem Properties

QED Drug-Likeness Score:	0.027
Synthetic Accessibility Score:	7.946
Fsp3:	0.963
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:	-6.384
MDCK Permeability:	0.0020010308362543583
Pgp-inhibitor:	0.0
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.044
30% Bioavailability (F30%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.125
Plasma Protein Binding (PPB):	51.055213928222656%
Volume Distribution (VD):	-1.105
Pgp-substrate:	22.302011489868164%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.037
CYP2C19-inhibitor:	0.0
CYP2C19-substrate:	0.044
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.011
CYP3A4-inhibitor:	0.007
CYP3A4-substrate:	0.0

ADMET: Excretion

Clearance (CL):	-2.268
Half-life (T1/2):	0.773

ADMET: Toxicity

hERG Blockers:	0.408
Human Hepatotoxicity (H-HT):	0.055
Drug-inuced Liver Injury (DILI):	0.01
AMES Toxicity:	0.041
Rat Oral Acute Toxicity:	0.078
Maximum Recommended Daily Dose:	0.001
Skin Sensitization:	0.547
Carcinogencity:	0.009
Eye Corrosion:	0.004
Eye Irritation:	0.007
Respiratory Toxicity:	0.042

Download Data

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

Natural Product: NPC250265

Natural Product ID:	NPC250265
*Common Name:**	JFLCHMJGYAFQIU-AOXNNHMFSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	JFLCHMJGYAFQIU-AOXNNHMFSA-N
Standard InCHI:	InChI=1S/C82H134O43/c1-28-42(86)49(93)56(100)67(112-28)109-25-36-46(90)51(95)58(102)72(118-36)122-64-35(23-84)116-71(61(105)54(64)98)117-38-27-111-69(55(99)48(38)92)123-65-44(88)30(3)114-74(62(65)106)124-66-45(89)33(85)24-108-75(66)120-41-14-15-79(8)39(78(41,6)7)13-16-81(10)40(79)12-11-31-32-21-77(4,5)17-19-82(32,20-18-80(31,81)9)76(107)125-73-59(103)52(96)47(91)37(119-73)26-110-68-60(104)53(97)63(34(22-83)115-68)121-70-57(101)50(94)43(87)29(2)113-70/h11,28-30,32-75,83-106H,12-27H2,1-10H3/t28-,29-,30-,32-,33-,34+,35+,36+,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-,70-,71-,72-,73-,74-,75-,79-,80+,81+,82-/m0/s1
SMILES:	C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2[C@H]([C@H](C)O[C@H]([C@@H]2O)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O[C@H]4[C@@H]([C@@H]([C@H]([C@H](C)O4)O)O)O)O)O)O3)O)O)O)C2(C)C)O)O)O)O)O)O)O1)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	11434888
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
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	roots	n.a.	n.a.	PMID[15387651]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	roots and rhizomes	Shaoguan, Guangdong Province, China	2007-Dec	PMID[20540535]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10868	Clematis hexapetala	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16314.1	Clematis terniflora var. mandshurica	Varieties	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9693	Clematis manshurica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10868	Clematis hexapetala	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6583	Clematis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16314.1	Clematis terniflora var. mandshurica	Varieties	Ranunculaceae	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

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

☑ 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 NPC250265 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Natural Product ID

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 NPC250265 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Drug ID	Developmental Stage

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