NPASS Compound

Structure

CID107704 OpenBabel06191715452D 32 36 0 0 1 0 0 0 0 0999 V2000 6.3536 -3.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0978 -2.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 -4.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -3.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 2.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 2.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -3.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 -2.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 -3.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 -3.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 -2.4385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5370 -1.4631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8460 1.4642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8454 0.4884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5359 1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 -0.9752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6911 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8457 0.4879 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4021 1.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 2 0 0 0 0 5 27 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 22 4 1 1 0 0 0 22 23 1 0 0 0 0 23 28 1 6 0 0 0 24 27 1 0 0 0 0 24 30 1 6 0 0 0 25 29 1 1 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 28 29 1 6 0 0 0 29 8 1 1 0 0 0 30 31 1 1 0 0 0 31 18 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	438.39
Volume:	505.467
LogP:	7.586
LogD:	5.848
LogS:	-6.742
# Rotatable Bonds:	5
TPSA:	17.07
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	1

MedChem Properties

QED Drug-Likeness Score:	0.393
Synthetic Accessibility Score:	5.432
Fsp3:	0.903
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.159
MDCK Permeability:	9.752537152962759e-06
Pgp-inhibitor:	0.12
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.006
20% Bioavailability (F20%):	0.986
30% Bioavailability (F30%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.099
Plasma Protein Binding (PPB):	96.1552734375%
Volume Distribution (VD):	1.278
Pgp-substrate:	1.9837111234664917%

ADMET: Metabolism

CYP1A2-inhibitor:	0.048
CYP1A2-substrate:	0.54
CYP2C19-inhibitor:	0.139
CYP2C19-substrate:	0.968
CYP2C9-inhibitor:	0.188
CYP2C9-substrate:	0.649
CYP2D6-inhibitor:	0.258
CYP2D6-substrate:	0.773
CYP3A4-inhibitor:	0.87
CYP3A4-substrate:	0.859

ADMET: Excretion

Clearance (CL):	7.209
Half-life (T1/2):	0.108

ADMET: Toxicity

hERG Blockers:	0.103
Human Hepatotoxicity (H-HT):	0.305
Drug-inuced Liver Injury (DILI):	0.4
AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.273
Maximum Recommended Daily Dose:	0.61
Skin Sensitization:	0.447
Carcinogencity:	0.216
Eye Corrosion:	0.105
Eye Irritation:	0.334
Respiratory Toxicity:	0.953

Download Data

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

Natural Product: NPC107704

Natural Product ID:	NPC107704
*Common Name:**	AEAWOMODYBIREN-IPTHFFCUSA-N
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	AEAWOMODYBIREN-IPTHFFCUSA-N
Standard InCHI:	InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,28-,29+,30-,31+/m1/s1
SMILES:	C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL376835
PubChem CID:	14635659
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0002321] Cycloartanols and derivatives

*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
NPO26629	Caesalpinia pulcherrima	Species	Fabaceae	Eukaryota	n.a.	stem	n.a.	DOI[10.1021/np0201523]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1246/bcsj.30.618]
NPO26629	Caesalpinia pulcherrima	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12193012]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	bark	n.a.	PMID[14727919]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	xylem	n.a.	PMID[14727919]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	root	n.a.	PMID[14727919]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	leaf	n.a.	PMID[14727919]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	Brazilian	n.a.	PMID[15387656]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	ripe fruit	n.a.	PMID[16205005]
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16309313]
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17716892]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO26661	Heimia salicifolia	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO29381	Trichilia rubescens	Species	Meliaceae	Eukaryota	leaves	Kibale National Park, Uganda	2000-2001	PMID[19299148]
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota	n.a.	South China Sea	n.a.	PMID[25211032]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27466882]
NPO4055	Aspergillus unguis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31117521]
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[31873014]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[33253570]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[3701342]
NPO26629	Caesalpinia pulcherrima	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3783154]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Essential Oil	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26629	Caesalpinia pulcherrima	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28949	Croton cumingii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29004	Ruta pinnata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO18932.1	Melia azedarach var. toosendan	Varieties	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28949	Croton cumingii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29004	Ruta pinnata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26172	Dryopteris sacrosancta	Species	Dryopteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4055	Aspergillus unguis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29344	Parabenzoin trilobum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO28805	Thymus piperella	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26629	Caesalpinia pulcherrima	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18932.1	Melia azedarach var. toosendan	Varieties	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26661	Heimia salicifolia	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29142	Kaunia saltensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29450	Streptomyces parvisporogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO26568	Rubus koehneanus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28805	Thymus piperella	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3340	Fridericia chica	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29242	Salvia dorrii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28937	Heterotheca grandiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2922	Botryosphaeria berengeriana	Species	Botryosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1245	Eunicella cavolinii	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18932.1	Melia azedarach var. toosendan	Varieties	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25981	Crinipellis scabella	Species	Marasmiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29225	Oncoba echinata	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25876	Chromodoris inornata	Species	Chromodorididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26888	Narcissus asturiensis	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29127	Cystophora scalaris	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28949	Croton cumingii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29041	Scutellaria orientalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28845	Eragrostis viscosa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4283	Tripteris vaillantii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29381	Trichilia rubescens	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18932	Melia azedarach	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29363	Aconitum nevadense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26172	Dryopteris sacrosancta	Species	Dryopteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28898	Grewia mollis	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26433	Conus marmoreus	Species	Conidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28824	Forsteronia refracta	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29400	Conocephalum japonicum	Species	Conocephalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3744	Polycephalomyces nipponicus	Species	Ophiocordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26192	Cordylanthus kingii	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29004	Ruta pinnata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26190	Aspergillus wentii	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29446	Stevia polycephala	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9157	Rubrivivax gelatinosus	Species	n.a.	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO29510	Aulacocephalus temmincki	Species	Serranidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26215	Eleusine indica	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28918	Ophiolepis superba	Species	Ophiolepididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29488	Sophora angustifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29530	Kaempferia marginata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21665.1	Mycobacterium avium subsp. paratuberculosis	Subspecies	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO29047	Disynaphia halimifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29344	Parabenzoin trilobum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO28864	Nauclea officinalis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5731	Euphorbia humifusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29276	Juglans nigra	Species	Juglandaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28971	Bersama yangambiensis	Species	Melianthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29068	Papilio phorcas	Species	Papilionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27269	Annona impressivenia	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26906	Astragalus interpositus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4055	Aspergillus unguis	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26383	Lemna trisulca	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29415	Hovenia acerba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29154	Heliotropium floridum	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26839	Microlepia speluncae	Species	Dennstaedtiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13818	Narcissus concolor	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27743	Aaptos aaptos	Species	Suberitidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29292	Teucrium depressum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26931	Dolichothele uberiformis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO28784	Alseodaphne corneri	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29203	Gymnocarpium robertianum	Species	Cystopteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29189	Castanopsis sclerophylla	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21295	Botryotrichum piluliferum	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4244	Doodia picta	Species	Blechnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26629	Caesalpinia pulcherrima	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26411	Stemphylium radicinum	Species	Pleosporaceae	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	1
Others	6

Activity Type	# Activity
Cell Line	1
Organism	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	70.0	%	PMID[522299]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	3.1	%	PMID[522299]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	26.4	%	PMID[522299]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	73.5	%	PMID[522299]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	=	96.1	%	PMID[522299]
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	IC50	=	9.2	nM	PMID[522299]
NPT2	Others	Unspecified		Activity	=	1.9	n.a.	PMID[522299]

☑ 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 NPC107704 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	198
0.1-0.2	3778
0.2-0.3	18825
0.3-0.4	7771
0.4-0.5	6879
0.5-0.6	3887
0.6-0.7	1168
0.7-0.8	160
0.8-0.85	21
0.85-0.9	2
0.9-0.95	2
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC168824
1.0	High Similarity	NPC96812
1.0	High Similarity	NPC189917
1.0	High Similarity	NPC39462
0.9531	High Similarity	NPC477857
0.9385	High Similarity	NPC214770
0.9385	High Similarity	NPC477856
0.9365	High Similarity	NPC43300
0.8788	High Similarity	NPC20610
0.8657	High Similarity	NPC182815
0.8571	High Similarity	NPC255650
0.8529	High Similarity	NPC159577
0.8529	High Similarity	NPC35734
0.8529	High Similarity	NPC40574
0.8529	High Similarity	NPC282593
0.8525	High Similarity	NPC474105
0.8451	Intermediate Similarity	NPC69408
0.8429	Intermediate Similarity	NPC255021
0.8429	Intermediate Similarity	NPC159497
0.8406	Intermediate Similarity	NPC470078
0.8406	Intermediate Similarity	NPC115023
0.8361	Intermediate Similarity	NPC184819
0.831	Intermediate Similarity	NPC293803
0.8286	Intermediate Similarity	NPC474228
0.8286	Intermediate Similarity	NPC251705
0.8286	Intermediate Similarity	NPC303613
0.8261	Intermediate Similarity	NPC307176
0.8226	Intermediate Similarity	NPC151464
0.8226	Intermediate Similarity	NPC143597
0.8209	Intermediate Similarity	NPC323005
0.8143	Intermediate Similarity	NPC234707
0.8116	Intermediate Similarity	NPC139397
0.8082	Intermediate Similarity	NPC91665
0.8028	Intermediate Similarity	NPC470045
0.8028	Intermediate Similarity	NPC470044
0.8026	Intermediate Similarity	NPC477858
0.8	Intermediate Similarity	NPC265782
0.8	Intermediate Similarity	NPC270042
0.8	Intermediate Similarity	NPC251929
0.8	Intermediate Similarity	NPC2634
0.8	Intermediate Similarity	NPC260040
0.7973	Intermediate Similarity	NPC63020
0.7971	Intermediate Similarity	NPC39157
0.7971	Intermediate Similarity	NPC82477
0.7971	Intermediate Similarity	NPC142754
0.7971	Intermediate Similarity	NPC296697
0.7945	Intermediate Similarity	NPC20466
0.7917	Intermediate Similarity	NPC309852
0.791	Intermediate Similarity	NPC469662
0.7903	Intermediate Similarity	NPC288296
0.7903	Intermediate Similarity	NPC53245
0.7887	Intermediate Similarity	NPC54123
0.7887	Intermediate Similarity	NPC305501
0.7867	Intermediate Similarity	NPC215843
0.7867	Intermediate Similarity	NPC192744
0.7867	Intermediate Similarity	NPC201459
0.7857	Intermediate Similarity	NPC286814
0.7838	Intermediate Similarity	NPC66105
0.7838	Intermediate Similarity	NPC470557
0.7826	Intermediate Similarity	NPC20181
0.7826	Intermediate Similarity	NPC220210
0.7821	Intermediate Similarity	NPC181743
0.7821	Intermediate Similarity	NPC16287
0.7821	Intermediate Similarity	NPC178025
0.7778	Intermediate Similarity	NPC279241
0.7778	Intermediate Similarity	NPC200258
0.7778	Intermediate Similarity	NPC52667
0.7763	Intermediate Similarity	NPC474509
0.7761	Intermediate Similarity	NPC202118
0.7761	Intermediate Similarity	NPC197238
0.7733	Intermediate Similarity	NPC82635
0.7733	Intermediate Similarity	NPC470052
0.7733	Intermediate Similarity	NPC321690
0.7722	Intermediate Similarity	NPC76518
0.7722	Intermediate Similarity	NPC60350
0.7705	Intermediate Similarity	NPC236623
0.7703	Intermediate Similarity	NPC246445
0.7671	Intermediate Similarity	NPC474796
0.7671	Intermediate Similarity	NPC474797
0.7671	Intermediate Similarity	NPC329866
0.7662	Intermediate Similarity	NPC474484
0.7662	Intermediate Similarity	NPC103754
0.7647	Intermediate Similarity	NPC285371
0.7639	Intermediate Similarity	NPC190035
0.7639	Intermediate Similarity	NPC223187
0.7639	Intermediate Similarity	NPC5701
0.7632	Intermediate Similarity	NPC471475
0.7625	Intermediate Similarity	NPC70661
0.7612	Intermediate Similarity	NPC60565
0.76	Intermediate Similarity	NPC106078
0.76	Intermediate Similarity	NPC68828
0.76	Intermediate Similarity	NPC471035
0.76	Intermediate Similarity	NPC212661
0.7571	Intermediate Similarity	NPC176107
0.7568	Intermediate Similarity	NPC473171
0.7564	Intermediate Similarity	NPC145143
0.7538	Intermediate Similarity	NPC49575
0.7538	Intermediate Similarity	NPC55004
0.7538	Intermediate Similarity	NPC230823
0.7538	Intermediate Similarity	NPC267626
0.7534	Intermediate Similarity	NPC244708
0.7534	Intermediate Similarity	NPC330659
0.7534	Intermediate Similarity	NPC161187
0.7534	Intermediate Similarity	NPC474488
0.7531	Intermediate Similarity	NPC476293
0.75	Intermediate Similarity	NPC469996
0.75	Intermediate Similarity	NPC472306
0.7468	Intermediate Similarity	NPC472740
0.7468	Intermediate Similarity	NPC475726
0.7468	Intermediate Similarity	NPC175410
0.7468	Intermediate Similarity	NPC472743
0.746	Intermediate Similarity	NPC127944
0.7436	Intermediate Similarity	NPC147066
0.7429	Intermediate Similarity	NPC92327
0.7403	Intermediate Similarity	NPC158846
0.7403	Intermediate Similarity	NPC90965
0.7403	Intermediate Similarity	NPC170793
0.7397	Intermediate Similarity	NPC225467
0.7375	Intermediate Similarity	NPC474233
0.7375	Intermediate Similarity	NPC475745
0.7375	Intermediate Similarity	NPC474482
0.7361	Intermediate Similarity	NPC474962
0.7353	Intermediate Similarity	NPC213152
0.7342	Intermediate Similarity	NPC472239
0.7342	Intermediate Similarity	NPC320514
0.7308	Intermediate Similarity	NPC164999
0.7284	Intermediate Similarity	NPC201655
0.7284	Intermediate Similarity	NPC292553
0.726	Intermediate Similarity	NPC246722
0.726	Intermediate Similarity	NPC151045
0.725	Intermediate Similarity	NPC470047
0.725	Intermediate Similarity	NPC470046
0.725	Intermediate Similarity	NPC21667
0.725	Intermediate Similarity	NPC245866
0.7246	Intermediate Similarity	NPC165695
0.7237	Intermediate Similarity	NPC469793
0.7237	Intermediate Similarity	NPC469796
0.7231	Intermediate Similarity	NPC307063
0.7229	Intermediate Similarity	NPC146937
0.7222	Intermediate Similarity	NPC260474
0.7222	Intermediate Similarity	NPC188292
0.7222	Intermediate Similarity	NPC310992
0.7215	Intermediate Similarity	NPC201912
0.7215	Intermediate Similarity	NPC38350
0.7215	Intermediate Similarity	NPC4166
0.7206	Intermediate Similarity	NPC25853
0.7206	Intermediate Similarity	NPC127582
0.7195	Intermediate Similarity	NPC472738
0.7183	Intermediate Similarity	NPC103734
0.7179	Intermediate Similarity	NPC477371
0.7179	Intermediate Similarity	NPC118987
0.7176	Intermediate Similarity	NPC23217
0.7164	Intermediate Similarity	NPC27610
0.7164	Intermediate Similarity	NPC56905
0.7164	Intermediate Similarity	NPC94991
0.7164	Intermediate Similarity	NPC30215
0.7164	Intermediate Similarity	NPC266295
0.7162	Intermediate Similarity	NPC181204
0.716	Intermediate Similarity	NPC74595
0.716	Intermediate Similarity	NPC475509
0.716	Intermediate Similarity	NPC221758
0.716	Intermediate Similarity	NPC85774
0.716	Intermediate Similarity	NPC59453
0.716	Intermediate Similarity	NPC214043
0.716	Intermediate Similarity	NPC82902
0.716	Intermediate Similarity	NPC264665
0.7143	Intermediate Similarity	NPC274182
0.7143	Intermediate Similarity	NPC475124
0.7143	Intermediate Similarity	NPC212210
0.7125	Intermediate Similarity	NPC258153
0.7125	Intermediate Similarity	NPC110780
0.7125	Intermediate Similarity	NPC476458
0.7125	Intermediate Similarity	NPC311092
0.7125	Intermediate Similarity	NPC142253
0.7125	Intermediate Similarity	NPC472867
0.7125	Intermediate Similarity	NPC46881
0.7125	Intermediate Similarity	NPC193347
0.7125	Intermediate Similarity	NPC321289
0.7125	Intermediate Similarity	NPC260956
0.7125	Intermediate Similarity	NPC327969
0.7125	Intermediate Similarity	NPC3511
0.7123	Intermediate Similarity	NPC256846
0.7108	Intermediate Similarity	NPC57469
0.7108	Intermediate Similarity	NPC93778
0.7108	Intermediate Similarity	NPC4643
0.7093	Intermediate Similarity	NPC12722
0.7093	Intermediate Similarity	NPC478129
0.7089	Intermediate Similarity	NPC472478
0.7089	Intermediate Similarity	NPC170038
0.7073	Intermediate Similarity	NPC469948
0.7073	Intermediate Similarity	NPC474218
0.7073	Intermediate Similarity	NPC470223
0.7073	Intermediate Similarity	NPC471224
0.7073	Intermediate Similarity	NPC294438
0.7073	Intermediate Similarity	NPC137493
0.7073	Intermediate Similarity	NPC29447
0.7073	Intermediate Similarity	NPC264317
0.7073	Intermediate Similarity	NPC98270
0.7067	Intermediate Similarity	NPC474123
0.7067	Intermediate Similarity	NPC36310

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 NPC107704 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	201
0.1-0.2	3480
0.2-0.3	4132
0.3-0.4	854
0.4-0.5	209
0.5-0.6	163
0.6-0.7	102
0.7-0.8	8
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8261	Intermediate Similarity	NPD4747	Approved
0.8235	Intermediate Similarity	NPD3621	Clinical (unspecified phase)
0.8116	Intermediate Similarity	NPD4137	Phase 3
0.8	Intermediate Similarity	NPD4691	Approved
0.7917	Intermediate Similarity	NPD5733	Approved
0.7671	Intermediate Similarity	NPD4058	Approved
0.7671	Intermediate Similarity	NPD4687	Approved
0.7639	Intermediate Similarity	NPD5276	Approved
0.7468	Intermediate Similarity	NPD4788	Approved
0.716	Intermediate Similarity	NPD4786	Approved
0.7125	Intermediate Similarity	NPD4221	Approved
0.7125	Intermediate Similarity	NPD4223	Phase 3
0.7073	Intermediate Similarity	NPD5329	Approved
0.7073	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6098	Approved
0.6986	Remote Similarity	NPD5361	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD5360	Phase 3
0.6951	Remote Similarity	NPD4197	Approved
0.6914	Remote Similarity	NPD3667	Approved
0.6835	Remote Similarity	NPD3617	Approved
0.6824	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD5737	Approved
0.6824	Remote Similarity	NPD6672	Approved
0.68	Remote Similarity	NPD4789	Approved
0.6786	Remote Similarity	NPD4138	Approved
0.6786	Remote Similarity	NPD4693	Phase 3
0.6786	Remote Similarity	NPD4690	Approved
0.6786	Remote Similarity	NPD7521	Approved
0.6786	Remote Similarity	NPD7146	Approved
0.6786	Remote Similarity	NPD5205	Approved
0.6786	Remote Similarity	NPD4688	Approved
0.6786	Remote Similarity	NPD7334	Approved
0.6786	Remote Similarity	NPD4689	Approved
0.6786	Remote Similarity	NPD6684	Approved
0.6786	Remote Similarity	NPD5330	Approved
0.6786	Remote Similarity	NPD6409	Approved
0.6747	Remote Similarity	NPD3133	Approved
0.6747	Remote Similarity	NPD3665	Phase 1
0.6747	Remote Similarity	NPD3668	Phase 3
0.6747	Remote Similarity	NPD3666	Approved
0.6744	Remote Similarity	NPD6080	Approved
0.6744	Remote Similarity	NPD6904	Approved
0.6744	Remote Similarity	NPD5328	Approved
0.6744	Remote Similarity	NPD6673	Approved
0.6742	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6712	Remote Similarity	NPD4224	Phase 2
0.6711	Remote Similarity	NPD6081	Approved
0.6711	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD4808	Clinical (unspecified phase)
0.6629	Remote Similarity	NPD6001	Approved
0.6628	Remote Similarity	NPD5208	Approved
0.6628	Remote Similarity	NPD6903	Approved
0.6627	Remote Similarity	NPD3527	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD8035	Phase 2
0.6591	Remote Similarity	NPD6079	Approved
0.6591	Remote Similarity	NPD8034	Phase 2
0.6588	Remote Similarity	NPD3618	Phase 1
0.6588	Remote Similarity	NPD5690	Phase 2
0.6588	Remote Similarity	NPD4694	Approved
0.6588	Remote Similarity	NPD5280	Approved
0.6585	Remote Similarity	NPD4692	Approved
0.6585	Remote Similarity	NPD8028	Phase 2
0.6585	Remote Similarity	NPD4139	Approved
0.6579	Remote Similarity	NPD4245	Approved
0.6579	Remote Similarity	NPD4244	Approved
0.6575	Remote Similarity	NPD3171	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD4753	Phase 2
0.6517	Remote Similarity	NPD6399	Phase 3
0.6508	Remote Similarity	NPD343	Approved
0.6508	Remote Similarity	NPD345	Approved
0.6508	Remote Similarity	NPD344	Approved
0.6494	Remote Similarity	NPD4758	Discontinued
0.6494	Remote Similarity	NPD4243	Approved
0.6494	Remote Similarity	NPD5777	Approved
0.6447	Remote Similarity	NPD3699	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD3700	Clinical (unspecified phase)
0.6447	Remote Similarity	NPD3698	Phase 2
0.6429	Remote Similarity	NPD287	Approved
0.6404	Remote Similarity	NPD5693	Phase 1
0.6404	Remote Similarity	NPD6050	Approved
0.6395	Remote Similarity	NPD5279	Phase 3
0.6395	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD4195	Approved
0.6333	Remote Similarity	NPD5133	Approved
0.6333	Remote Similarity	NPD4202	Approved
0.6329	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.6329	Remote Similarity	NPD4784	Approved
0.6329	Remote Similarity	NPD4785	Approved
0.6292	Remote Similarity	NPD5692	Phase 3
0.6292	Remote Similarity	NPD5207	Approved
0.6265	Remote Similarity	NPD4695	Discontinued
0.625	Remote Similarity	NPD7339	Approved
0.625	Remote Similarity	NPD6942	Approved
0.6237	Remote Similarity	NPD6084	Phase 2
0.6237	Remote Similarity	NPD6083	Phase 2
0.6222	Remote Similarity	NPD5281	Approved
0.6222	Remote Similarity	NPD5284	Approved
0.6222	Remote Similarity	NPD5694	Approved
0.622	Remote Similarity	NPD5364	Discontinued
0.6207	Remote Similarity	NPD4519	Discontinued
0.6207	Remote Similarity	NPD4623	Approved
0.6196	Remote Similarity	NPD5210	Approved
0.6196	Remote Similarity	NPD4629	Approved
0.6173	Remote Similarity	NPD6117	Approved
0.6129	Remote Similarity	NPD5221	Approved
0.6129	Remote Similarity	NPD4697	Phase 3
0.6129	Remote Similarity	NPD5222	Approved
0.6129	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD4096	Approved
0.6098	Remote Similarity	NPD6116	Phase 1
0.6087	Remote Similarity	NPD5769	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD7525	Registered
0.6064	Remote Similarity	NPD4755	Approved
0.6064	Remote Similarity	NPD5959	Approved
0.6064	Remote Similarity	NPD5173	Approved
0.6049	Remote Similarity	NPD3703	Phase 2
0.6049	Remote Similarity	NPD4190	Phase 3
0.6049	Remote Similarity	NPD5275	Approved
0.6044	Remote Similarity	NPD7515	Phase 2
0.6026	Remote Similarity	NPD6922	Approved
0.6026	Remote Similarity	NPD6923	Approved
0.6024	Remote Similarity	NPD6114	Approved
0.6024	Remote Similarity	NPD4776	Phase 2
0.6024	Remote Similarity	NPD6697	Approved
0.6024	Remote Similarity	NPD4777	Suspended
0.6024	Remote Similarity	NPD6118	Approved
0.6024	Remote Similarity	NPD6115	Approved
0.6022	Remote Similarity	NPD5695	Phase 3
0.6	Remote Similarity	NPD5696	Approved
0.6	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.5955	Remote Similarity	NPD3573	Approved
0.5949	Remote Similarity	NPD7143	Approved
0.5949	Remote Similarity	NPD6939	Phase 2
0.5949	Remote Similarity	NPD6938	Clinical (unspecified phase)
0.5949	Remote Similarity	NPD7144	Approved
0.5938	Remote Similarity	NPD5285	Approved
0.5938	Remote Similarity	NPD4700	Approved
0.5938	Remote Similarity	NPD5286	Approved
0.5938	Remote Similarity	NPD4696	Approved
0.5918	Remote Similarity	NPD6052	Approved
0.5914	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5914	Remote Similarity	NPD7900	Approved
0.5914	Remote Similarity	NPD7748	Approved
0.5889	Remote Similarity	NPD4518	Approved
0.5876	Remote Similarity	NPD5223	Approved
0.5875	Remote Similarity	NPD7152	Approved
0.5875	Remote Similarity	NPD7150	Approved
0.5875	Remote Similarity	NPD7151	Approved
0.5873	Remote Similarity	NPD1799	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD3702	Approved
0.5851	Remote Similarity	NPD5654	Approved
0.5833	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD3671	Phase 1
0.5816	Remote Similarity	NPD5224	Approved
0.5816	Remote Similarity	NPD5211	Phase 2
0.5816	Remote Similarity	NPD5225	Approved
0.5816	Remote Similarity	NPD5091	Approved
0.5816	Remote Similarity	NPD5226	Approved
0.5816	Remote Similarity	NPD4633	Approved
0.58	Remote Similarity	NPD6675	Approved
0.58	Remote Similarity	NPD7128	Approved
0.58	Remote Similarity	NPD6008	Approved
0.58	Remote Similarity	NPD5739	Approved
0.58	Remote Similarity	NPD6402	Approved
0.5783	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.5758	Remote Similarity	NPD4754	Approved
0.5758	Remote Similarity	NPD5175	Approved
0.5758	Remote Similarity	NPD5174	Approved
0.5747	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.5743	Remote Similarity	NPD6614	Approved
0.5732	Remote Similarity	NPD6926	Approved
0.5732	Remote Similarity	NPD6924	Approved
0.5729	Remote Similarity	NPD7902	Approved
0.57	Remote Similarity	NPD5141	Approved
0.5686	Remote Similarity	NPD6881	Approved
0.5686	Remote Similarity	NPD7320	Approved
0.5686	Remote Similarity	NPD6899	Approved
0.567	Remote Similarity	NPD7638	Approved
0.5652	Remote Similarity	NPD6051	Approved
0.5644	Remote Similarity	NPD4767	Approved
0.5644	Remote Similarity	NPD4768	Approved
0.5632	Remote Similarity	NPD6902	Approved
0.5631	Remote Similarity	NPD6372	Approved
0.5631	Remote Similarity	NPD6373	Approved
0.5625	Remote Similarity	NPD7614	Phase 1
0.5625	Remote Similarity	NPD7732	Phase 3
0.5612	Remote Similarity	NPD6404	Discontinued
0.5612	Remote Similarity	NPD7640	Approved
0.5612	Remote Similarity	NPD7639	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