NPASS Compound

Structure

CID46190 OpenBabel06191715382D 61 69 0 0 1 0 0 0 0 0999 V2000 2.2359 9.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 5.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 -6.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 1.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1016 -9.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 2.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 8.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 2.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 0.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 3.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 7.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 4.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 7.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 8.2943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1427 5.6487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7057 -6.6476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3170 -1.8708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0231 1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.5663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2097 2.9833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6219 2.1743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8029 3.8969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4665 5.4796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4800 -4.0114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3995 4.9796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1179 -7.4566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7238 -0.9572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1234 -7.3520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1360 -0.1482 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2834 -6.4385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1415 -0.2527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0787 -2.9934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4855 -3.9069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6665 -2.1844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3044 -5.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7347 -1.1663 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6610 -2.2889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0286 1.2608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1916 4.0014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7359 6.5622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2989 -5.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 -8.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 -0.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -8.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 0.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -6.3340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 0.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -2.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 6.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -5.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 -1.9753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 -1.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 -4.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 -1.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 6.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 1 1 1 0 0 0 20 30 1 0 0 0 0 20 45 1 1 0 0 0 21 3 1 6 0 0 0 21 31 1 0 0 0 0 21 55 1 0 0 0 0 22 4 1 6 0 0 0 22 32 1 0 0 0 0 22 56 1 0 0 0 0 23 43 1 0 0 0 0 24 57 1 6 0 0 0 25 8 1 1 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 43 1 6 0 0 0 27 44 1 6 0 0 0 28 16 1 6 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 17 1 1 0 0 0 29 38 1 0 0 0 0 29 58 1 0 0 0 0 30 44 1 6 0 0 0 31 33 1 0 0 0 0 31 47 1 1 0 0 0 32 34 1 0 0 0 0 32 48 1 1 0 0 0 33 35 1 0 0 0 0 33 49 1 6 0 0 0 34 36 1 0 0 0 0 34 50 1 6 0 0 0 35 40 1 0 0 0 0 35 51 1 6 0 0 0 36 41 1 0 0 0 0 36 52 1 6 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 53 1 1 0 0 0 38 59 1 6 0 0 0 39 42 1 0 0 0 0 39 60 1 6 0 0 0 40 55 1 0 0 0 0 40 59 1 1 0 0 0 41 56 1 0 0 0 0 41 60 1 1 0 0 0 42 57 1 1 0 0 0 42 58 1 0 0 0 0 43 5 1 6 0 0 0 44 6 1 6 0 0 0 45 14 1 6 0 0 0 45 54 1 0 0 0 0 45 61 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	868.48
Volume:	847.875
LogP:	3.232
LogD:	2.759
LogS:	-4.088
# Rotatable Bonds:	7
TPSA:	235.68
# H-Bond Aceptor:	16
# H-Bond Donor:	8
# Rings:	9
# Heavy Atoms:	16

MedChem Properties

QED Drug-Likeness Score:	0.168
Synthetic Accessibility Score:	6.675
Fsp3:	0.956
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:	-5.978
MDCK Permeability:	0.00014917843509465456
Pgp-inhibitor:	0.349
Pgp-substrate:	0.979
Human Intestinal Absorption (HIA):	0.944
20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.929

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008
Plasma Protein Binding (PPB):	77.05259704589844%
Volume Distribution (VD):	0.123
Pgp-substrate:	7.803182125091553%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001
CYP1A2-substrate:	0.88
CYP2C19-inhibitor:	0.006
CYP2C19-substrate:	0.296
CYP2C9-inhibitor:	0.002
CYP2C9-substrate:	0.004
CYP2D6-inhibitor:	0.003
CYP2D6-substrate:	0.081
CYP3A4-inhibitor:	0.038
CYP3A4-substrate:	0.028

ADMET: Excretion

Clearance (CL):	0.827
Half-life (T1/2):	0.633

ADMET: Toxicity

hERG Blockers:	0.962
Human Hepatotoxicity (H-HT):	0.176
Drug-inuced Liver Injury (DILI):	0.098
AMES Toxicity:	0.17
Rat Oral Acute Toxicity:	0.243
Maximum Recommended Daily Dose:	0.065
Skin Sensitization:	0.934
Carcinogencity:	0.329
Eye Corrosion:	0.003
Eye Irritation:	0.009
Respiratory Toxicity:	0.987

Download Data

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

Natural Product: NPC46190

Natural Product ID:	NPC46190
*Common Name:**	Dioscin
IUPAC Name:	n.a.
Synonyms:	Dioscin
Standard InCHIKey:	VNONINPVFQTJOC-ZGXDEBHDSA-N
Standard InCHI:	InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
SMILES:	C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)O2)OC1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL507001
PubChem CID:	119245
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal 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
NPO17509	Gentiana bellidifolia	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0040-4020(01)98434-0]
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	DOI[10.1021/np50033a013]
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota	n.a.	Sarawak, Malaysia	n.a.	PMID[11430019]
NPO22018	Hydrangea chinensis	Species	Hydrangeaceae	Eukaryota	Roots	n.a.	n.a.	PMID[11473431]
NPO20244	Melicope semecarpifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11575945]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11599360]
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	bark	n.a.	n.a.	PMID[12828464]
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1379639]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14987058]
NPO1768	Sansevieria ehrenbergii	Species	Asparagaceae	Eukaryota	n.a.	African	n.a.	PMID[15921418]
NPO7863	Dioscorea opposita	Species	Dioscoreaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[16124773]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	stems	n.a.	n.a.	PMID[16252910]
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[17827771]
NPO20244	Melicope semecarpifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18163582]
NPO14832	Calocedrus macrolepis	Species	Cupressaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18206367]
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18681480]
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[18681480]
NPO19447	Daphniphyllum subverticillatum	Species	Daphniphyllaceae	Eukaryota	leaves	n.a.	n.a.	PMID[19739650]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[21353549]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[21381697]
NPO18442	Capsicum baccatum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21535519]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21625478]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[23707257]
NPO24833	Dioscorea polystachya	Species	Dioscoreaceae	Eukaryota	n.a.	bark	n.a.	PMID[24689699]
NPO40499	Dioscorea nipponica Makino subsp. rosthornii (Prain et Burkill) C. T. Ting	Strain	Dioscoreaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[28606759]
NPO26918	Taricha granulosa	Species	Salamandridae	Eukaryota	n.a.	n.a.	n.a.	PMID[32896120]
NPO18682	Piper puberulum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7623032]
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8792623]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9089	Dioscorea panthaica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8770	Euphorbia wallichii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20244	Melicope semecarpifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22018	Hydrangea chinensis	Species	Hydrangeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15880	Microlepia marginata	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4863	Dioscorea futschauensis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15886	Lepidium campestre	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18682	Piper puberulum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11662	Solanum virginianum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20244	Melicope semecarpifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13433	Adenium obesum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24833	Dioscorea polystachya	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22303	Rhizoma paridis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16148	Neoboutonia glabrescens	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18682	Piper puberulum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22018	Hydrangea chinensis	Species	Hydrangeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4863	Dioscorea futschauensis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15886	Lepidium campestre	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15880	Microlepia marginata	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8770	Euphorbia wallichii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO127	Phragmites australis	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9089	Dioscorea panthaica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7863	Dioscorea opposita	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4863	Dioscorea futschauensis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7863	Dioscorea opposita	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9089	Dioscorea panthaica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO127	Phragmites australis	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4863	Dioscorea futschauensis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO24833	Dioscorea polystachya	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9089	Dioscorea panthaica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22018	Hydrangea chinensis	Species	Hydrangeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22402	Lupinus mutabilis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO127	Phragmites australis	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19842	Sideritis condensata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19447	Daphniphyllum subverticillatum	Species	Daphniphyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27385	Calamus insignis	Species	Sparidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23067	Shorea maranti	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15880	Microlepia marginata	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3545	Dracaena draco	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO636	Heloniopsis orientalis	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18364	Genista lusitanica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18361	Mollugo cerviana	Species	Molluginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10175	Anaptychia obscura	Species	Physciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18682	Piper puberulum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19098	Hypotrachyna quaesita	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7802	Dacrycarpus vieillardii	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2263	Croton megistocarpus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2708	Agaricus nebularis	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16571	Canarium muelleri	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18272	Mikania oblongifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13433	Adenium obesum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17650	Dioscorea septemloba	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24833	Dioscorea polystachya	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12113	Aconitum forrestii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1768	Sansevieria ehrenbergii	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14832	Calocedrus macrolepis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15886	Lepidium campestre	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22836	Alpinia mutica	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15183	Salvia horminum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12900	Sarcococca hookeriana	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17509	Gentiana bellidifolia	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22826	Buxus rolfei	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18064	Lycopodium paniculatum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17406	Calophyllum lanigerum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23001	Halimium umbellatum	Species	Cistaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17338	Solanum asperum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19525	Tephrosia bracteolata	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11331	Phellinus tremulae	Species	Hymenochaetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19314	Albizia schimperana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1463	Corethrodendron scoparium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7639	Senecio isatideus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17648	Subergorgia hicksoni	Species	Subergorgiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16274	Calonectria lauri	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16148	Neoboutonia glabrescens	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13869	Ranunculus bulbosus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20860	Lygodium pinnatifidum	Species	Lygodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20244	Melicope semecarpifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18540	Berkheya radula	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18778	Paullinia pinnata	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18940	Selinum papyraceum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7863	Dioscorea opposita	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11662	Solanum virginianum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20402	Ageratina gilbertii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4863	Dioscorea futschauensis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14409	Dioscorea nipponica	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8770	Euphorbia wallichii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14266	Borassus flabellifer	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14902	Pteris marginata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19581	Marchantia polymorpha	Species	Marchantiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12967	Reseda suffruticosa	Species	Resedaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17793	Parkia javanica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18860	Pelea madagascarica	Species	Bovidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14627	Caloscypha fulgens	Species	Caloscyphaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8075	Cacospongia scalaris	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19249	Garcinia latissima	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9099	Carissa spinarum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19722	Tephrosia odorata	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20565	Aplysina fulva	Species	Aplysinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18442	Capsicum baccatum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16398	Nicotiana alata	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27472	Daiswa polyphylla	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14100	Persea kusanoi	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18608	Fagopyrum cymosum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26918	Taricha granulosa	Species	Salamandridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19377	Podocarpus blumei	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19482	Tapinoma nigerrimum	Species	Formicidae	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
ED50	4
GI50	6
IC50	41
Ki	4
LD50	2
MIC	12
Others	61

Activity Type	# Activity
Cell Line	75
Individual Protein	6
NON-MOLECULAR	2
Organism	25
Others	12
SINGLE PROTEIN	1
Tissue	8
Uncleic Acid	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	4200.0	nM	PMID[517442]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	2000.0	nM	PMID[517445]
NPT1851	Cell Line	Col2	Homo sapiens	IC50	=	2800.0	nM	PMID[517447]
NPT91	Cell Line	KB	Homo sapiens	IC50	=	20700.0	nM	PMID[517447]
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	1700.0	nM	PMID[517447]
NPT1034	Cell Line	Lu1	Homo sapiens	IC50	=	1200.0	nM	PMID[517447]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	22400.0	nM	PMID[517447]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	IC50	=	1800.0	nM	PMID[517447]
NPT168	Cell Line	P388	Mus musculus	IC50	=	21900.0	nM	PMID[517447]
NPT2345	Cell Line	SW626	Homo sapiens	IC50	=	3100.0	nM	PMID[517447]
NPT1034	Cell Line	Lu1	Homo sapiens	Inhibition	=	24.6	%	PMID[517447]
NPT2345	Cell Line	SW626	Homo sapiens	Inhibition	=	4.1	%	PMID[517447]
NPT858	Cell Line	LNCaP	Homo sapiens	Inhibition	=	36.9	%	PMID[517447]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	Inhibition	=	2.3	%	PMID[517447]
NPT91	Cell Line	KB	Homo sapiens	Inhibition	=	79.0	%	PMID[517447]
NPT83	Cell Line	MCF7	Homo sapiens	Inhibition	=	0.0	%	PMID[517447]
NPT168	Cell Line	P388	Mus musculus	Inhibition	=	0.0	%	PMID[517447]
NPT1034	Cell Line	Lu1	Homo sapiens	Inhibition	=	0.0	%	PMID[517447]
NPT2345	Cell Line	SW626	Homo sapiens	Inhibition	=	8.7	%	PMID[517447]
NPT858	Cell Line	LNCaP	Homo sapiens	Inhibition	=	35.9	%	PMID[517447]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	Inhibition	=	0.0	%	PMID[517447]
NPT91	Cell Line	KB	Homo sapiens	Inhibition	=	3.6	%	PMID[517447]
NPT83	Cell Line	MCF7	Homo sapiens	Inhibition	=	7.3	%	PMID[517447]
NPT168	Cell Line	P388	Mus musculus	ED50	>	10.0	ug ml-1	PMID[517448]
NPT1081	Cell Line	BXPC-3	Homo sapiens	GI50	=	1.3	ug.mL-1	PMID[517448]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	0.68	ug.mL-1	PMID[517448]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	1.2	ug.mL-1	PMID[517448]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	1.8	ug.mL-1	PMID[517448]
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	=	1.3	ug.mL-1	PMID[517448]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	>	10.0	ug.mL-1	PMID[517448]
NPT858	Cell Line	LNCaP	Homo sapiens	GI	=	37.0	%	PMID[517449]
NPT858	Cell Line	LNCaP	Homo sapiens	GI	=	36.0	%	PMID[517449]
NPT1034	Cell Line	Lu1	Homo sapiens	GI	=	25.0	%	PMID[517449]
NPT1034	Cell Line	Lu1	Homo sapiens	GI	=	0.0	%	PMID[517449]
NPT91	Cell Line	KB	Homo sapiens	ED50	=	21.0	uM	PMID[517449]
NPT91	Cell Line	KB	Homo sapiens	GI	=	4.0	%	PMID[517449]
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	=	1.7	uM	PMID[517449]
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	=	1.2	uM	PMID[517449]
NPT91	Cell Line	KB	Homo sapiens	GI	=	79.0	%	PMID[517449]
NPT1312	Cell Line	SW1990	Homo sapiens	IC50	=	500.0	nM	PMID[517450]
NPT1081	Cell Line	BXPC-3	Homo sapiens	IC50	=	700.0	nM	PMID[517450]
NPT1313	Cell Line	Capan-2	Homo sapiens	IC50	=	50.0	nM	PMID[517450]
NPT461	Cell Line	PANC-1	Homo sapiens	IC50	=	810.0	nM	PMID[517450]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	700.0	nM	PMID[517450]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	230.0	nM	PMID[517450]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	4460.0	nM	PMID[517450]
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	560.0	nM	PMID[517450]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	1030.0	nM	PMID[517450]
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	351.0	nM	PMID[517451]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	930.0	nM	PMID[517451]
NPT1085	Cell Line	KETR3	Homo sapiens	IC50	=	447.0	nM	PMID[517451]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	581.0	nM	PMID[517451]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	879.0	nM	PMID[517451]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	454.0	nM	PMID[517451]
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	268.0	nM	PMID[517451]
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	870.0	nM	PMID[517452]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	810.0	nM	PMID[517452]
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	340.0	nM	PMID[517452]
NPT91	Cell Line	KB	Homo sapiens	IC50	=	530.0	nM	PMID[517452]
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	1080.0	nM	PMID[517452]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	500.0	nM	PMID[517452]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	810.0	nM	PMID[517452]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3800.0	nM	PMID[517453]
NPT111	Cell Line	K562	Homo sapiens	IC10	=	0.4	uM	PMID[517455]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	4700.0	nM	PMID[517455]
NPT611	Cell Line	Hepatocyte	Homo sapiens	CLH	=	0.035	ml/min/10^6cells	PMID[517456]
NPT984	Cell Line	Hepatocyte		Km	=	3750.0	nM	PMID[517456]
NPT984	Cell Line	Hepatocyte		Vmax	=	588.0	pmol/min	PMID[517456]
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	4560.0	nM	PMID[517457]
NPT81	Cell Line	A549	Homo sapiens	Survival	>	80.0	%	PMID[517458]
NPT27	Others	Unspecified		IC50	=	5900.0	nM	PMID[517442]
NPT27	Others	Unspecified		IC50	=	2000.0	nM	PMID[517442]
NPT27	Others	Unspecified		HD50	=	6.8	uM	PMID[517443]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	1.56	ug.mL-1	PMID[517444]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	3.12	ug.mL-1	PMID[517444]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	6.25	ug.mL-1	PMID[517444]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	25.0	ug.mL-1	PMID[517444]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	25.0	ug.mL-1	PMID[517444]
NPT185	Organism	Aspergillus flavus	Aspergillus flavus	MIC	=	100.0	ug.mL-1	PMID[517444]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	50.0	ug.mL-1	PMID[517444]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	6.25	ug.mL-1	PMID[517444]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	38.0	mg.kg-1	PMID[517444]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	10.0	mg.kg-1	PMID[517444]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	3800.0	nM	PMID[517447]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	23000.0	nM	PMID[517447]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.8	g	PMID[517447]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.45	g	PMID[517447]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	-0.65	g	PMID[517447]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	7.1	%	PMID[517447]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	8.4	%	PMID[517447]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	8.6	%	PMID[517447]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	1.0	ug.mL-1	PMID[517448]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	2.0	ug.mL-1	PMID[517448]
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	32.0	ug.mL-1	PMID[517448]
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	4.0	ug.mL-1	PMID[517448]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	F	=	0.2	%	PMID[517454]
NPT610	Others	Molecular identity unknown		Inhibition	=	59.8	%	PMID[517455]
NPT610	Others	Molecular identity unknown		Inhibition	=	78.4	%	PMID[517455]
NPT610	Others	Molecular identity unknown		Inhibition	=	84.7	%	PMID[517455]
NPT610	Others	Molecular identity unknown		Inhibition	=	91.4	%	PMID[517455]
NPT610	Others	Molecular identity unknown		Inhibition	=	97.8	%	PMID[517455]
NPT610	Others	Molecular identity unknown		Inhibition	=	93.1	%	PMID[517455]
NPT27	Others	Unspecified		IC10	=	0.3	uM	PMID[517455]
NPT27	Others	Unspecified		IC50	=	3300.0	nM	PMID[517455]
NPT1593	Tissue	Liver	Rattus norvegicus	LUI	=	11.9	%	PMID[517456]
NPT1593	Tissue	Liver	Rattus norvegicus	LUI	=	6.9	%	PMID[517456]
NPT1593	Tissue	Liver	Rattus norvegicus	LUI	=	5.5	%	PMID[517456]
NPT1593	Tissue	Liver	Rattus norvegicus	ERH	=	15.0	%	PMID[517456]
NPT1593	Tissue	Liver	Rattus norvegicus	ERH	=	7.4	%	PMID[517456]
NPT1593	Tissue	Liver	Rattus norvegicus	ERH	=	8.2	%	PMID[517456]
NPT1593	Tissue	Liver	Rattus norvegicus	CL	=	9.0	mL.min-1.kg-1	PMID[517456]
NPT614	Tissue	Plasma	Rattus norvegicus	Fu	=	0.061	n.a.	PMID[517456]
NPT317	Uncleic Acid	Nucleic Acid		Ratio	=	0.771	n.a.	PMID[517456]
NPT610	Others	Molecular identity unknown		Fu	=	0.079	n.a.	PMID[517456]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	167.6	mL.min-1.kg-1	PMID[517456]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CL	=	3.86	mL.min-1.kg-1	PMID[517456]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Km	=	2080.0	nM	PMID[517456]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Vmax	=	730.0	pmol/min/mg	PMID[517456]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Ki	=	1430.0	nM	PMID[517456]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Ki	=	4550.0	nM	PMID[517456]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Ki	=	8290.0	nM	PMID[517456]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Ki	=	1030.0	nM	PMID[517456]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	10.79	%	PMID[517459]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.43	%	PMID[517460]

☑ 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 NPC46190 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	298
0.1-0.2	2085
0.2-0.3	7482
0.3-0.4	14164
0.4-0.5	8152
0.5-0.6	5378
0.6-0.7	2976
0.7-0.8	1304
0.8-0.85	478
0.85-0.9	210
0.9-0.95	91
0.95-1	79

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC244086
1.0	High Similarity	NPC232054
1.0	High Similarity	NPC22779
1.0	High Similarity	NPC248746
1.0	High Similarity	NPC171073
1.0	High Similarity	NPC95051
1.0	High Similarity	NPC218571
1.0	High Similarity	NPC300557
1.0	High Similarity	NPC102016
1.0	High Similarity	NPC194207
1.0	High Similarity	NPC475550
1.0	High Similarity	NPC249265
1.0	High Similarity	NPC84956
1.0	High Similarity	NPC477809
1.0	High Similarity	NPC470433
1.0	High Similarity	NPC475333
1.0	High Similarity	NPC208383
1.0	High Similarity	NPC150372
1.0	High Similarity	NPC309278
1.0	High Similarity	NPC224098
1.0	High Similarity	NPC73243
1.0	High Similarity	NPC6806
0.9901	High Similarity	NPC87998
0.9901	High Similarity	NPC224314
0.9901	High Similarity	NPC269297
0.9901	High Similarity	NPC23808
0.9901	High Similarity	NPC477811
0.9901	High Similarity	NPC222202
0.99	High Similarity	NPC98696
0.9804	High Similarity	NPC477032
0.9804	High Similarity	NPC475247
0.9804	High Similarity	NPC476547
0.9804	High Similarity	NPC294129
0.9804	High Similarity	NPC124677
0.9804	High Similarity	NPC477028
0.9804	High Similarity	NPC13193
0.98	High Similarity	NPC230507
0.98	High Similarity	NPC161676
0.98	High Similarity	NPC470432
0.98	High Similarity	NPC305423
0.98	High Similarity	NPC283829
0.98	High Similarity	NPC113044
0.98	High Similarity	NPC94272
0.98	High Similarity	NPC14704
0.9709	High Similarity	NPC31896
0.9709	High Similarity	NPC263359
0.9709	High Similarity	NPC244431
0.9709	High Similarity	NPC32361
0.9709	High Similarity	NPC42171
0.9709	High Similarity	NPC210569
0.9706	High Similarity	NPC247037
0.97	High Similarity	NPC181845
0.9615	High Similarity	NPC79900
0.9608	High Similarity	NPC477026
0.9608	High Similarity	NPC477027
0.9608	High Similarity	NPC40440
0.9608	High Similarity	NPC475670
0.9608	High Similarity	NPC70204
0.9608	High Similarity	NPC42482
0.9608	High Similarity	NPC306131
0.9524	High Similarity	NPC11548
0.9524	High Similarity	NPC477810
0.9524	High Similarity	NPC167183
0.9524	High Similarity	NPC32707
0.9524	High Similarity	NPC477808
0.9519	High Similarity	NPC254255
0.9519	High Similarity	NPC308140
0.9515	High Similarity	NPC141433
0.951	High Similarity	NPC476541
0.951	High Similarity	NPC476540
0.951	High Similarity	NPC476539
0.951	High Similarity	NPC476538
0.9434	High Similarity	NPC477030
0.9434	High Similarity	NPC63609
0.9434	High Similarity	NPC477029
0.9434	High Similarity	NPC477031
0.9429	High Similarity	NPC476546
0.9423	High Similarity	NPC197231
0.9346	High Similarity	NPC477807
0.934	High Similarity	NPC208832
0.9333	High Similarity	NPC19888
0.9333	High Similarity	NPC112274
0.9314	High Similarity	NPC474569
0.9314	High Similarity	NPC309448
0.9314	High Similarity	NPC473923
0.9314	High Similarity	NPC473476
0.9314	High Similarity	NPC242748
0.9245	High Similarity	NPC476693
0.9245	High Similarity	NPC51154
0.9245	High Similarity	NPC307642
0.9245	High Similarity	NPC469347
0.9245	High Similarity	NPC469348
0.9238	High Similarity	NPC13190
0.9238	High Similarity	NPC470748
0.9231	High Similarity	NPC302057
0.9223	High Similarity	NPC226642
0.9223	High Similarity	NPC190395
0.9208	High Similarity	NPC272015
0.9174	High Similarity	NPC195560
0.9174	High Similarity	NPC229962
0.9135	High Similarity	NPC220427
0.9135	High Similarity	NPC295980
0.9126	High Similarity	NPC26798
0.9091	High Similarity	NPC50689
0.9091	High Similarity	NPC198325
0.9091	High Similarity	NPC207243
0.9091	High Similarity	NPC233391
0.9083	High Similarity	NPC475357
0.9074	High Similarity	NPC148965
0.9065	High Similarity	NPC476671
0.9048	High Similarity	NPC476835
0.9038	High Similarity	NPC63368
0.9038	High Similarity	NPC14946
0.9038	High Similarity	NPC208650
0.9038	High Similarity	NPC473469
0.9029	High Similarity	NPC221562
0.9029	High Similarity	NPC470885
0.9029	High Similarity	NPC187400
0.901	High Similarity	NPC282669
0.9009	High Similarity	NPC476543
0.9009	High Similarity	NPC249553
0.9009	High Similarity	NPC476545
0.9009	High Similarity	NPC476544
0.9009	High Similarity	NPC182900
0.9	High Similarity	NPC476085
0.9	High Similarity	NPC243728
0.9	High Similarity	NPC473633
0.9	High Similarity	NPC473890
0.8991	High Similarity	NPC20979
0.8952	High Similarity	NPC128123
0.8952	High Similarity	NPC51172
0.8952	High Similarity	NPC159005
0.8952	High Similarity	NPC7213
0.8952	High Similarity	NPC49032
0.8952	High Similarity	NPC125324
0.8952	High Similarity	NPC6931
0.8952	High Similarity	NPC180183
0.8952	High Similarity	NPC246124
0.8942	High Similarity	NPC269627
0.8942	High Similarity	NPC208477
0.8942	High Similarity	NPC208594
0.8942	High Similarity	NPC194842
0.8942	High Similarity	NPC152584
0.8942	High Similarity	NPC160816
0.8942	High Similarity	NPC127801
0.8942	High Similarity	NPC69737
0.8929	High Similarity	NPC43842
0.8929	High Similarity	NPC305771
0.8929	High Similarity	NPC15918
0.8929	High Similarity	NPC94072
0.8929	High Similarity	NPC169816
0.8911	High Similarity	NPC158088
0.8909	High Similarity	NPC476692
0.8909	High Similarity	NPC476691
0.8909	High Similarity	NPC475403
0.8909	High Similarity	NPC160888
0.8909	High Similarity	NPC10366
0.8889	High Similarity	NPC144068
0.8879	High Similarity	NPC114188
0.8879	High Similarity	NPC92710
0.8868	High Similarity	NPC151134
0.8868	High Similarity	NPC250089
0.8868	High Similarity	NPC14630
0.8868	High Similarity	NPC157530
0.8857	High Similarity	NPC181467
0.885	High Similarity	NPC202261
0.885	High Similarity	NPC295133
0.885	High Similarity	NPC256983
0.885	High Similarity	NPC257207
0.885	High Similarity	NPC106589
0.8846	High Similarity	NPC475365
0.8835	High Similarity	NPC312553
0.8835	High Similarity	NPC288694
0.8835	High Similarity	NPC159036
0.8829	High Similarity	NPC161738
0.8818	High Similarity	NPC476690
0.8818	High Similarity	NPC100048
0.8785	High Similarity	NPC470867
0.875	High Similarity	NPC131479
0.875	High Similarity	NPC120123
0.875	High Similarity	NPC475701
0.875	High Similarity	NPC472252
0.875	High Similarity	NPC114874
0.875	High Similarity	NPC475358
0.875	High Similarity	NPC245280
0.875	High Similarity	NPC16520
0.875	High Similarity	NPC473566
0.875	High Similarity	NPC189852
0.875	High Similarity	NPC155010
0.875	High Similarity	NPC123796
0.875	High Similarity	NPC157659
0.875	High Similarity	NPC211879
0.875	High Similarity	NPC473020
0.875	High Similarity	NPC213190
0.875	High Similarity	NPC31907
0.875	High Similarity	NPC286969
0.875	High Similarity	NPC8039
0.875	High Similarity	NPC16573
0.8738	High Similarity	NPC267510
0.8738	High Similarity	NPC470434

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 NPC46190 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	238
0.1-0.2	2249
0.2-0.3	4447
0.3-0.4	1461
0.4-0.5	391
0.5-0.6	264
0.6-0.7	73
0.7-0.8	16
0.8-0.85	10
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8261	Intermediate Similarity	NPD8377	Approved
0.8261	Intermediate Similarity	NPD8294	Approved
0.8235	Intermediate Similarity	NPD8171	Discontinued
0.8197	Intermediate Similarity	NPD8450	Suspended
0.819	Intermediate Similarity	NPD8378	Approved
0.819	Intermediate Similarity	NPD8380	Approved
0.819	Intermediate Similarity	NPD8296	Approved
0.819	Intermediate Similarity	NPD8379	Approved
0.819	Intermediate Similarity	NPD8033	Approved
0.819	Intermediate Similarity	NPD8335	Approved
0.8115	Intermediate Similarity	NPD8449	Approved
0.8	Intermediate Similarity	NPD6412	Phase 2
0.7778	Intermediate Similarity	NPD7328	Approved
0.7778	Intermediate Similarity	NPD7327	Approved
0.7739	Intermediate Similarity	NPD8133	Approved
0.7712	Intermediate Similarity	NPD7516	Approved
0.7583	Intermediate Similarity	NPD7503	Approved
0.75	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD7507	Approved
0.7241	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD6370	Approved
0.7222	Intermediate Similarity	NPD7736	Approved
0.7177	Intermediate Similarity	NPD8328	Phase 3
0.7165	Intermediate Similarity	NPD7319	Approved
0.7143	Intermediate Similarity	NPD8293	Discontinued
0.7107	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6054	Approved
0.7073	Intermediate Similarity	NPD6059	Approved
0.7059	Intermediate Similarity	NPD6928	Phase 2
0.7009	Intermediate Similarity	NPD6686	Approved
0.7	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD7524	Approved
0.6905	Remote Similarity	NPD6067	Discontinued
0.69	Remote Similarity	NPD6942	Approved
0.69	Remote Similarity	NPD7339	Approved
0.688	Remote Similarity	NPD6016	Approved
0.688	Remote Similarity	NPD8515	Approved
0.688	Remote Similarity	NPD8517	Approved
0.688	Remote Similarity	NPD6015	Approved
0.688	Remote Similarity	NPD8516	Approved
0.685	Remote Similarity	NPD7492	Approved
0.6825	Remote Similarity	NPD5988	Approved
0.6797	Remote Similarity	NPD6616	Approved
0.6792	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD8513	Phase 3
0.6744	Remote Similarity	NPD7078	Approved
0.6731	Remote Similarity	NPD7525	Registered
0.6698	Remote Similarity	NPD6695	Phase 3
0.6694	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD6882	Approved
0.6639	Remote Similarity	NPD8297	Approved
0.6635	Remote Similarity	NPD7645	Phase 2
0.6607	Remote Similarity	NPD6399	Phase 3
0.6606	Remote Similarity	NPD7750	Discontinued
0.6565	Remote Similarity	NPD6033	Approved
0.656	Remote Similarity	NPD6009	Approved
0.6535	Remote Similarity	NPD6319	Approved
0.6505	Remote Similarity	NPD6933	Approved
0.6481	Remote Similarity	NPD4786	Approved
0.6479	Remote Similarity	NPD7625	Phase 1
0.6476	Remote Similarity	NPD6929	Approved
0.6471	Remote Similarity	NPD4785	Approved
0.6471	Remote Similarity	NPD4784	Approved
0.6466	Remote Similarity	NPD7638	Approved
0.6452	Remote Similarity	NPD4632	Approved
0.6446	Remote Similarity	NPD7320	Approved
0.6436	Remote Similarity	NPD4243	Approved
0.6417	Remote Similarity	NPD5739	Approved
0.6417	Remote Similarity	NPD7128	Approved
0.6417	Remote Similarity	NPD6675	Approved
0.6417	Remote Similarity	NPD6008	Approved
0.6417	Remote Similarity	NPD6402	Approved
0.6415	Remote Similarity	NPD6931	Approved
0.6415	Remote Similarity	NPD6930	Phase 2
0.641	Remote Similarity	NPD7640	Approved
0.641	Remote Similarity	NPD7639	Approved
0.6393	Remote Similarity	NPD6373	Approved
0.6393	Remote Similarity	NPD6372	Approved
0.6379	Remote Similarity	NPD6083	Phase 2
0.6379	Remote Similarity	NPD6084	Phase 2
0.6348	Remote Similarity	NPD7991	Discontinued
0.6343	Remote Similarity	NPD5956	Approved
0.6311	Remote Similarity	NPD6926	Approved
0.6311	Remote Similarity	NPD6924	Approved
0.6311	Remote Similarity	NPD6881	Approved
0.6311	Remote Similarity	NPD6899	Approved
0.6296	Remote Similarity	NPD3667	Approved
0.629	Remote Similarity	NPD6649	Approved
0.629	Remote Similarity	NPD8130	Phase 1
0.629	Remote Similarity	NPD6650	Approved
0.6286	Remote Similarity	NPD6932	Approved
0.6286	Remote Similarity	NPD5776	Phase 2
0.6286	Remote Similarity	NPD6925	Approved
0.6262	Remote Similarity	NPD4748	Discontinued
0.6239	Remote Similarity	NPD4755	Approved
0.623	Remote Similarity	NPD5701	Approved
0.623	Remote Similarity	NPD5697	Approved
0.6228	Remote Similarity	NPD7087	Discontinued
0.6226	Remote Similarity	NPD7145	Approved
0.621	Remote Similarity	NPD7290	Approved
0.621	Remote Similarity	NPD6883	Approved
0.621	Remote Similarity	NPD7102	Approved
0.621	Remote Similarity	NPD4634	Approved
0.6195	Remote Similarity	NPD4753	Phase 2
0.6195	Remote Similarity	NPD6051	Approved
0.6182	Remote Similarity	NPD3133	Approved
0.6182	Remote Similarity	NPD3666	Approved
0.6182	Remote Similarity	NPD3665	Phase 1
0.6174	Remote Similarity	NPD4202	Approved
0.6172	Remote Similarity	NPD7115	Discovery
0.6168	Remote Similarity	NPD6683	Phase 2
0.616	Remote Similarity	NPD6617	Approved
0.616	Remote Similarity	NPD6847	Approved
0.616	Remote Similarity	NPD6869	Approved
0.6136	Remote Similarity	NPD7604	Phase 2
0.6134	Remote Similarity	NPD5285	Approved
0.6134	Remote Similarity	NPD4700	Approved
0.6134	Remote Similarity	NPD5286	Approved
0.6134	Remote Similarity	NPD4696	Approved
0.6129	Remote Similarity	NPD6014	Approved
0.6129	Remote Similarity	NPD6012	Approved
0.6129	Remote Similarity	NPD6013	Approved
0.6126	Remote Similarity	NPD6893	Approved
0.6121	Remote Similarity	NPD7748	Approved
0.6117	Remote Similarity	NPD7151	Approved
0.6117	Remote Similarity	NPD7152	Approved
0.6117	Remote Similarity	NPD7150	Approved
0.6111	Remote Similarity	NPD7514	Phase 3
0.6111	Remote Similarity	NPD6053	Discontinued
0.6107	Remote Similarity	NPD5983	Phase 2
0.6106	Remote Similarity	NPD6903	Approved
0.6106	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD7902	Approved
0.6095	Remote Similarity	NPD5275	Approved
0.6095	Remote Similarity	NPD4190	Phase 3
0.6087	Remote Similarity	NPD7637	Suspended
0.6087	Remote Similarity	NPD8034	Phase 2
0.6087	Remote Similarity	NPD8035	Phase 2
0.6083	Remote Similarity	NPD4159	Approved
0.6078	Remote Similarity	NPD6923	Approved
0.6078	Remote Similarity	NPD6922	Approved
0.6074	Remote Similarity	NPD8336	Approved
0.6074	Remote Similarity	NPD8337	Approved
0.6071	Remote Similarity	NPD7521	Approved
0.6071	Remote Similarity	NPD6684	Approved
0.6071	Remote Similarity	NPD5330	Approved
0.6071	Remote Similarity	NPD6409	Approved
0.6071	Remote Similarity	NPD7146	Approved
0.6071	Remote Similarity	NPD7334	Approved
0.6068	Remote Similarity	NPD5695	Phase 3
0.6055	Remote Similarity	NPD6902	Approved
0.6053	Remote Similarity	NPD5328	Approved
0.605	Remote Similarity	NPD5696	Approved
0.605	Remote Similarity	NPD4225	Approved
0.6048	Remote Similarity	NPD6011	Approved
0.6045	Remote Similarity	NPD6336	Discontinued
0.6033	Remote Similarity	NPD5226	Approved
0.6033	Remote Similarity	NPD5211	Phase 2
0.6033	Remote Similarity	NPD4633	Approved
0.6033	Remote Similarity	NPD5224	Approved
0.6033	Remote Similarity	NPD5225	Approved
0.6032	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6019	Remote Similarity	NPD4195	Approved
0.6019	Remote Similarity	NPD7143	Approved
0.6019	Remote Similarity	NPD7144	Approved
0.6016	Remote Similarity	NPD4767	Approved
0.6016	Remote Similarity	NPD4768	Approved
0.5984	Remote Similarity	NPD5174	Approved
0.5984	Remote Similarity	NPD5175	Approved
0.5963	Remote Similarity	NPD7509	Discontinued
0.5963	Remote Similarity	NPD7332	Phase 2
0.595	Remote Similarity	NPD5223	Approved
0.5948	Remote Similarity	NPD7515	Phase 2
0.5948	Remote Similarity	NPD6079	Approved
0.5935	Remote Similarity	NPD5141	Approved
0.5932	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5932	Remote Similarity	NPD4629	Approved
0.5932	Remote Similarity	NPD5210	Approved
0.5929	Remote Similarity	NPD3618	Phase 1
0.592	Remote Similarity	NPD4729	Approved
0.592	Remote Similarity	NPD4730	Approved
0.5917	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5909	Remote Similarity	NPD6898	Phase 1
0.5902	Remote Similarity	NPD7632	Discontinued
0.5893	Remote Similarity	NPD3668	Phase 3
0.5882	Remote Similarity	NPD8074	Phase 3
0.5877	Remote Similarity	NPD4251	Approved
0.5877	Remote Similarity	NPD4250	Approved
0.5873	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD3168	Discontinued
0.5856	Remote Similarity	NPD4223	Phase 3
0.5856	Remote Similarity	NPD4221	Approved
0.5854	Remote Similarity	NPD4754	Approved
0.5849	Remote Similarity	NPD1811	Approved
0.5849	Remote Similarity	NPD1810	Approved
0.5847	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5847	Remote Similarity	NPD7900	Approved
0.5846	Remote Similarity	NPD6274	Approved
0.5841	Remote Similarity	NPD7520	Clinical (unspecified phase)

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