NPASS Compound

Structure

CID216460 OpenBabel06191716002D 21 23 0 0 1 0 0 0 0 0999 V2000 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2321 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 6 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 19 3 1 6 0 0 0 20 4 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	288.25
Volume:	332.324
LogP:	4.582
LogD:	4.122
LogS:	-4.472
# Rotatable Bonds:	2
TPSA:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	1

MedChem Properties

QED Drug-Likeness Score:	0.748
Synthetic Accessibility Score:	4.278
Fsp3:	0.8
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.725
MDCK Permeability:	1.8789172827382572e-05
Pgp-inhibitor:	0.965
Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.025
30% Bioavailability (F30%):	0.272

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.079
Plasma Protein Binding (PPB):	98.27192687988281%
Volume Distribution (VD):	1.46
Pgp-substrate:	1.725226879119873%

ADMET: Metabolism

CYP1A2-inhibitor:	0.316
CYP1A2-substrate:	0.464
CYP2C19-inhibitor:	0.285
CYP2C19-substrate:	0.926
CYP2C9-inhibitor:	0.434
CYP2C9-substrate:	0.23
CYP2D6-inhibitor:	0.309
CYP2D6-substrate:	0.302
CYP3A4-inhibitor:	0.856
CYP3A4-substrate:	0.635

ADMET: Excretion

Clearance (CL):	2.302
Half-life (T1/2):	0.61

ADMET: Toxicity

hERG Blockers:	0.045
Human Hepatotoxicity (H-HT):	0.365
Drug-inuced Liver Injury (DILI):	0.018
AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.016
Maximum Recommended Daily Dose:	0.911
Skin Sensitization:	0.949
Carcinogencity:	0.049
Eye Corrosion:	0.703
Eye Irritation:	0.974
Respiratory Toxicity:	0.646

Download Data

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

Natural Product: NPC216460

Natural Product ID:	NPC216460
*Common Name:**	Abietadien-18-Ol
IUPAC Name:	[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanol
Synonyms:	Abietadien-18-ol
Standard InCHIKey:	GQRUHVMVWNKUFW-LWYYNNOASA-N
Standard InCHI:	InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
SMILES:	CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)CO
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL304954
PubChem CID:	443474
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids

*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
NPO17839	Machaerium mucronulatum	Species	Dolichopodidae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)94598-9]
NPO25454	Plumbago europaea	Species	Plumbaginaceae	Eukaryota	n.a.	root	n.a.	DOI[10.2225/vol5-issue3-fulltext-4]
NPO21179	Streptomyces griseoaurantiacus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10048567]
NPO21302	Cladosporium herbarum	Species	Cladosporiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11325242]
NPO7174	Callyspongia truncata	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[12088440]
NPO7174	Callyspongia truncata	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713420]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15009205]
NPO21302	Cladosporium herbarum	Species	Cladosporiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16038560]
NPO1338	Arcangelisia gusanlung	Species	Menispermaceae	Eukaryota	n.a.	stem	n.a.	PMID[21500777]
NPO9604	Amycolatopsis lurida	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25323720]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	rhizomes	Liaoning province, China	2011-SEP	PMID[25927664]
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26731565]
NPO18983	Cleidion brevipetiolatum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31419126]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25454	Plumbago europaea	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16293	Babylonia japonica	Species	Buccinidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18306	Juniperus thurifera	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17385	Magnolia acuminata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13963	Laurencia elata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14307	Rhizopus oryzae	Species	Rhizopodaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25454	Plumbago europaea	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17831	Millettia racemosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18306	Juniperus thurifera	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13963	Laurencia elata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5764	Ophioglossum vulgatum	Species	Ophioglossaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15358	Entandrophragma cylindricum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16293	Babylonia japonica	Species	Buccinidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17385	Magnolia acuminata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17385	Magnolia acuminata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12801	Aglaia meridionalis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22147	Goniothalamus macrophyllus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7174	Callyspongia truncata	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11677	Lactobacillus acidophilus	Species	Lactobacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO17068	Talaromyces wortmanni	Species	Trichocomaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18792	Crotalaria lechnaultii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18061	Anacystis cyanea	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO17839	Machaerium mucronulatum	Species	Dolichopodidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22968	Elaeocarpus serratus	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14307	Rhizopus oryzae	Species	Rhizopodaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21938	Coleus carnosus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11603	Lathyrus macrorrhizus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17718	Artemisia schmidtiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18173	Pyrocystis lunula	Species	Pyrocystaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15469	Myodocarpus gracilis	Species	Myodocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10712	Tabebuia rosea	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18575	Ochtodes crockeri	Species	Rhizophyllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3050	Cladonia pseudodidyma	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15358	Entandrophragma cylindricum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1338	Arcangelisia gusanlung	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21704	Papaver suaveolens	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9535	Cortinarius basirubescens	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16293	Babylonia japonica	Species	Buccinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18983	Cleidion brevipetiolatum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9604	Amycolatopsis lurida	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO21302	Cladosporium herbarum	Species	Cladosporiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6953.1	Aconitum sachalinense subsp. yezoense	Subspecies	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13308	Polycitor adriaticus	Species	Polycitoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18306	Juniperus thurifera	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17190	Senecio erraticus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7807	Polyporus sulphureus	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19189	Brickellia pendula	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17385	Magnolia acuminata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18242	Gleichenia glauca	Species	Gleicheniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17709	Timonius kaniensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17831	Millettia racemosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21179	Streptomyces griseoaurantiacus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO13963	Laurencia elata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17596	Ficus maxima	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17802	Simmondsia chinensis	Species	Simmondsiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20425	Epimedium macranthum	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18377	Chaetomium retardatum	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3746	Hesperocyparis nevadensis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25454	Plumbago europaea	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23157	Wigandia kunthii	Species	Namaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18847	Copaifera paupera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15608	Tanacetum santolina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22530	Vigna luteola	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21894	Psychotria granadensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18520	Helipterum strictum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12282	Parmelia conspersa	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16829	Dunaliella acidophila	Species	Dunaliellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13594	Hippocratea indica	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17275	Chamaemelum scariosum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18707	Allium ursinum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19057	Lentinellus omphalodes	Species	Auriscalpiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5764	Ophioglossum vulgatum	Species	Ophioglossaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23194	Berberis beaniana	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12072	Escallonia philippiana	Species	Escalloniaceae	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	12

Activity Type	# Activity
Cell Line	3
Organism	8
Others	1
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	CC50	=	5.2	ug.mL-1	PMID[518878]
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	12.7	ug.mL-1	PMID[518878]
NPT165	Cell Line	HeLa	Homo sapiens	CC100	=	25.0	ug ml-1	PMID[518878]
NPT2826	Protein Family	Pyruvate dehydrogenase kinase	Homo sapiens	IC50	~	10000.0	nM	PMID[518877]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	7.0	%	PMID[518877]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	-8.0	%	PMID[518877]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	19.0	%	PMID[518877]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	10.0	%	PMID[518877]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	24.0	%	PMID[518877]
NPT2	Others	Unspecified		Selectivity Index	=	2.4	n.a.	PMID[518878]
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	Activity	=	10.0	n.a.	PMID[518878]
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	Activity	=	6.25	ug ml-1	PMID[518878]

☑ 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 NPC216460 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	173
0.1-0.2	1385
0.2-0.3	8748
0.3-0.4	16586
0.4-0.5	8190
0.5-0.6	5049
0.6-0.7	2066
0.7-0.8	438
0.8-0.85	46
0.85-0.9	13
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9385	High Similarity	NPC32055
0.9231	High Similarity	NPC197805
0.9219	High Similarity	NPC163678
0.913	High Similarity	NPC471468
0.9077	High Similarity	NPC222366
0.9077	High Similarity	NPC476039
0.9077	High Similarity	NPC149680
0.9077	High Similarity	NPC286669
0.8806	High Similarity	NPC208999
0.875	High Similarity	NPC318136
0.875	High Similarity	NPC186191
0.875	High Similarity	NPC205455
0.8696	High Similarity	NPC110799
0.8571	High Similarity	NPC182717
0.8571	High Similarity	NPC471799
0.8551	High Similarity	NPC145498
0.8551	High Similarity	NPC34834
0.8529	High Similarity	NPC160209
0.8493	Intermediate Similarity	NPC76931
0.8493	Intermediate Similarity	NPC72507
0.8493	Intermediate Similarity	NPC307965
0.8493	Intermediate Similarity	NPC18603
0.8472	Intermediate Similarity	NPC202642
0.8472	Intermediate Similarity	NPC106432
0.8472	Intermediate Similarity	NPC46160
0.8472	Intermediate Similarity	NPC470362
0.8451	Intermediate Similarity	NPC100334
0.8451	Intermediate Similarity	NPC471797
0.8429	Intermediate Similarity	NPC242001
0.8382	Intermediate Similarity	NPC68703
0.8382	Intermediate Similarity	NPC69649
0.8382	Intermediate Similarity	NPC171225
0.8356	Intermediate Similarity	NPC214570
0.8333	Intermediate Similarity	NPC285893
0.8333	Intermediate Similarity	NPC28657
0.8333	Intermediate Similarity	NPC136188
0.8333	Intermediate Similarity	NPC22105
0.8333	Intermediate Similarity	NPC322353
0.8333	Intermediate Similarity	NPC162742
0.8333	Intermediate Similarity	NPC257347
0.8333	Intermediate Similarity	NPC288035
0.8333	Intermediate Similarity	NPC471723
0.8333	Intermediate Similarity	NPC230301
0.8333	Intermediate Similarity	NPC304309
0.8333	Intermediate Similarity	NPC118508
0.8333	Intermediate Similarity	NPC134847
0.8333	Intermediate Similarity	NPC141071
0.8333	Intermediate Similarity	NPC121744
0.831	Intermediate Similarity	NPC130665
0.831	Intermediate Similarity	NPC474743
0.831	Intermediate Similarity	NPC68443
0.831	Intermediate Similarity	NPC474140
0.8289	Intermediate Similarity	NPC201852
0.8289	Intermediate Similarity	NPC202389
0.8243	Intermediate Similarity	NPC275910
0.8235	Intermediate Similarity	NPC279434
0.8219	Intermediate Similarity	NPC290598
0.8219	Intermediate Similarity	NPC244488
0.8219	Intermediate Similarity	NPC27765
0.8219	Intermediate Similarity	NPC321381
0.8219	Intermediate Similarity	NPC113733
0.8219	Intermediate Similarity	NPC30590
0.8219	Intermediate Similarity	NPC107059
0.8219	Intermediate Similarity	NPC265328
0.8219	Intermediate Similarity	NPC300324
0.8219	Intermediate Similarity	NPC134330
0.8219	Intermediate Similarity	NPC240604
0.8219	Intermediate Similarity	NPC129165
0.8219	Intermediate Similarity	NPC122418
0.8219	Intermediate Similarity	NPC321016
0.8219	Intermediate Similarity	NPC247325
0.8219	Intermediate Similarity	NPC106364
0.8219	Intermediate Similarity	NPC189883
0.8219	Intermediate Similarity	NPC120098
0.8219	Intermediate Similarity	NPC73875
0.8209	Intermediate Similarity	NPC290367
0.8209	Intermediate Similarity	NPC225415
0.8194	Intermediate Similarity	NPC477138
0.8194	Intermediate Similarity	NPC243342
0.8194	Intermediate Similarity	NPC91858
0.8182	Intermediate Similarity	NPC237795
0.8182	Intermediate Similarity	NPC470384
0.8182	Intermediate Similarity	NPC82538
0.8169	Intermediate Similarity	NPC167706
0.8158	Intermediate Similarity	NPC6707
0.8143	Intermediate Similarity	NPC474248
0.8143	Intermediate Similarity	NPC476431
0.8143	Intermediate Similarity	NPC471560
0.8116	Intermediate Similarity	NPC114651
0.8108	Intermediate Similarity	NPC157996
0.8108	Intermediate Similarity	NPC34019
0.8108	Intermediate Similarity	NPC91594
0.8108	Intermediate Similarity	NPC155986
0.8108	Intermediate Similarity	NPC318495
0.8108	Intermediate Similarity	NPC471798
0.8108	Intermediate Similarity	NPC198968
0.8108	Intermediate Similarity	NPC90979
0.8108	Intermediate Similarity	NPC472805
0.8108	Intermediate Similarity	NPC101475
0.8108	Intermediate Similarity	NPC34177
0.8108	Intermediate Similarity	NPC130136
0.8108	Intermediate Similarity	NPC40394
0.8088	Intermediate Similarity	NPC476737
0.8088	Intermediate Similarity	NPC27243
0.8082	Intermediate Similarity	NPC138374
0.8082	Intermediate Similarity	NPC66566
0.8082	Intermediate Similarity	NPC34700
0.8082	Intermediate Similarity	NPC477923
0.8082	Intermediate Similarity	NPC291503
0.8077	Intermediate Similarity	NPC53385
0.8077	Intermediate Similarity	NPC231310
0.8077	Intermediate Similarity	NPC238485
0.8056	Intermediate Similarity	NPC201373
0.8052	Intermediate Similarity	NPC20853
0.8052	Intermediate Similarity	NPC15910
0.8028	Intermediate Similarity	NPC92801
0.8028	Intermediate Similarity	NPC475728
0.8	Intermediate Similarity	NPC22955
0.8	Intermediate Similarity	NPC94192
0.8	Intermediate Similarity	NPC477514
0.8	Intermediate Similarity	NPC196753
0.8	Intermediate Similarity	NPC83351
0.8	Intermediate Similarity	NPC253807
0.8	Intermediate Similarity	NPC99168
0.8	Intermediate Similarity	NPC473943
0.8	Intermediate Similarity	NPC230295
0.8	Intermediate Similarity	NPC474989
0.8	Intermediate Similarity	NPC96484
0.8	Intermediate Similarity	NPC158662
0.8	Intermediate Similarity	NPC87604
0.8	Intermediate Similarity	NPC477522
0.8	Intermediate Similarity	NPC98386
0.8	Intermediate Similarity	NPC167891
0.8	Intermediate Similarity	NPC474216
0.8	Intermediate Similarity	NPC300499
0.8	Intermediate Similarity	NPC470396
0.7973	Intermediate Similarity	NPC265588
0.7973	Intermediate Similarity	NPC477925
0.7973	Intermediate Similarity	NPC96319
0.7973	Intermediate Similarity	NPC309399
0.7973	Intermediate Similarity	NPC274079
0.7973	Intermediate Similarity	NPC470749
0.7973	Intermediate Similarity	NPC237460
0.7971	Intermediate Similarity	NPC202017
0.7949	Intermediate Similarity	NPC309309
0.7949	Intermediate Similarity	NPC291999
0.7945	Intermediate Similarity	NPC469534
0.7945	Intermediate Similarity	NPC469533
0.7945	Intermediate Similarity	NPC27395
0.7945	Intermediate Similarity	NPC469593
0.7945	Intermediate Similarity	NPC329090
0.7945	Intermediate Similarity	NPC476366
0.7945	Intermediate Similarity	NPC201048
0.7941	Intermediate Similarity	NPC107540
0.7922	Intermediate Similarity	NPC121984
0.7922	Intermediate Similarity	NPC6663
0.7917	Intermediate Similarity	NPC164022
0.7895	Intermediate Similarity	NPC30986
0.7895	Intermediate Similarity	NPC81306
0.7895	Intermediate Similarity	NPC209430
0.7895	Intermediate Similarity	NPC328714
0.7895	Intermediate Similarity	NPC291379
0.7895	Intermediate Similarity	NPC143182
0.7895	Intermediate Similarity	NPC28862
0.7895	Intermediate Similarity	NPC474113
0.7895	Intermediate Similarity	NPC1319
0.7895	Intermediate Similarity	NPC47982
0.7895	Intermediate Similarity	NPC109546
0.7895	Intermediate Similarity	NPC84694
0.7895	Intermediate Similarity	NPC53744
0.7887	Intermediate Similarity	NPC269877
0.7887	Intermediate Similarity	NPC167272
0.7867	Intermediate Similarity	NPC470711
0.7867	Intermediate Similarity	NPC477924
0.7867	Intermediate Similarity	NPC470758
0.7838	Intermediate Similarity	NPC171148
0.7838	Intermediate Similarity	NPC319090
0.7838	Intermediate Similarity	NPC69383
0.7838	Intermediate Similarity	NPC32832
0.7838	Intermediate Similarity	NPC313179
0.7838	Intermediate Similarity	NPC328104
0.7821	Intermediate Similarity	NPC87489
0.7792	Intermediate Similarity	NPC234193
0.7792	Intermediate Similarity	NPC164840
0.7792	Intermediate Similarity	NPC2482
0.7792	Intermediate Similarity	NPC209944
0.7792	Intermediate Similarity	NPC295131
0.7792	Intermediate Similarity	NPC26117
0.7792	Intermediate Similarity	NPC241290
0.7792	Intermediate Similarity	NPC236112
0.7778	Intermediate Similarity	NPC49422
0.7778	Intermediate Similarity	NPC9161
0.7778	Intermediate Similarity	NPC271967
0.7778	Intermediate Similarity	NPC475772
0.7763	Intermediate Similarity	NPC65897
0.7763	Intermediate Similarity	NPC85346
0.7763	Intermediate Similarity	NPC244385
0.7763	Intermediate Similarity	NPC6978
0.7763	Intermediate Similarity	NPC312328
0.7763	Intermediate Similarity	NPC138621

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 NPC216460 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	1740
0.2-0.3	4218
0.3-0.4	2176
0.4-0.5	548
0.5-0.6	199
0.6-0.7	80
0.7-0.8	25
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8333	Intermediate Similarity	NPD6942	Approved
0.8333	Intermediate Similarity	NPD7339	Approved
0.7973	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.7945	Intermediate Similarity	NPD6926	Approved
0.7945	Intermediate Similarity	NPD6924	Approved
0.7917	Intermediate Similarity	NPD4243	Approved
0.7895	Intermediate Similarity	NPD7645	Phase 2
0.7887	Intermediate Similarity	NPD6923	Approved
0.7887	Intermediate Similarity	NPD6922	Approved
0.7838	Intermediate Similarity	NPD8264	Approved
0.7778	Intermediate Similarity	NPD7143	Approved
0.7778	Intermediate Similarity	NPD7144	Approved
0.7733	Intermediate Similarity	NPD6933	Approved
0.7703	Intermediate Similarity	NPD4784	Approved
0.7703	Intermediate Similarity	NPD4785	Approved
0.7671	Intermediate Similarity	NPD7150	Approved
0.7671	Intermediate Similarity	NPD7151	Approved
0.7671	Intermediate Similarity	NPD7152	Approved
0.7564	Intermediate Similarity	NPD7525	Registered
0.7439	Intermediate Similarity	NPD5279	Phase 3
0.7436	Intermediate Similarity	NPD6929	Approved
0.7407	Intermediate Similarity	NPD4786	Approved
0.7375	Intermediate Similarity	NPD3667	Approved
0.7368	Intermediate Similarity	NPD5275	Approved
0.7368	Intermediate Similarity	NPD4190	Phase 3
0.7342	Intermediate Similarity	NPD6931	Approved
0.7342	Intermediate Similarity	NPD6930	Phase 2
0.7342	Intermediate Similarity	NPD7509	Discontinued
0.7273	Intermediate Similarity	NPD342	Phase 1
0.7195	Intermediate Similarity	NPD3666	Approved
0.7195	Intermediate Similarity	NPD3665	Phase 1
0.7195	Intermediate Similarity	NPD3133	Approved
0.7179	Intermediate Similarity	NPD6932	Approved
0.7179	Intermediate Similarity	NPD5776	Phase 2
0.7179	Intermediate Similarity	NPD6925	Approved
0.7164	Intermediate Similarity	NPD4219	Approved
0.7125	Intermediate Similarity	NPD4748	Discontinued
0.7089	Intermediate Similarity	NPD7322	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD7145	Approved
0.7073	Intermediate Similarity	NPD6695	Phase 3
0.7024	Intermediate Similarity	NPD4694	Approved
0.7024	Intermediate Similarity	NPD3618	Phase 1
0.7024	Intermediate Similarity	NPD5280	Approved
0.7	Intermediate Similarity	NPD4195	Approved
0.7	Intermediate Similarity	NPD6683	Phase 2
0.6988	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD5328	Approved
0.6941	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7514	Phase 3
0.6914	Remote Similarity	NPD7332	Phase 2
0.6905	Remote Similarity	NPD6893	Approved
0.6829	Remote Similarity	NPD6898	Phase 1
0.6829	Remote Similarity	NPD6902	Approved
0.6818	Remote Similarity	NPD7515	Phase 2
0.6818	Remote Similarity	NPD6411	Approved
0.6818	Remote Similarity	NPD6079	Approved
0.6782	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD4753	Phase 2
0.6747	Remote Similarity	NPD4223	Phase 3
0.6747	Remote Similarity	NPD4221	Approved
0.6744	Remote Similarity	NPD7750	Discontinued
0.6744	Remote Similarity	NPD7524	Approved
0.6707	Remote Similarity	NPD4695	Discontinued
0.6706	Remote Similarity	NPD5329	Approved
0.6667	Remote Similarity	NPD368	Approved
0.6629	Remote Similarity	NPD5284	Approved
0.6629	Remote Similarity	NPD5281	Approved
0.6628	Remote Similarity	NPD5690	Phase 2
0.6615	Remote Similarity	NPD8262	Approved
0.6591	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6591	Remote Similarity	NPD6101	Approved
0.6588	Remote Similarity	NPD3668	Phase 3
0.6588	Remote Similarity	NPD4197	Approved
0.6582	Remote Similarity	NPD5733	Approved
0.6556	Remote Similarity	NPD6399	Phase 3
0.6556	Remote Similarity	NPD4202	Approved
0.6517	Remote Similarity	NPD4096	Approved
0.6506	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6484	Remote Similarity	NPD7748	Approved
0.6471	Remote Similarity	NPD4788	Approved
0.6463	Remote Similarity	NPD3617	Approved
0.6452	Remote Similarity	NPD6084	Phase 2
0.6452	Remote Similarity	NPD6083	Phase 2
0.6444	Remote Similarity	NPD7087	Discontinued
0.6437	Remote Similarity	NPD5205	Approved
0.6437	Remote Similarity	NPD5330	Approved
0.6437	Remote Similarity	NPD4693	Phase 3
0.6437	Remote Similarity	NPD7521	Approved
0.6437	Remote Similarity	NPD4689	Approved
0.6437	Remote Similarity	NPD4519	Discontinued
0.6437	Remote Similarity	NPD6684	Approved
0.6437	Remote Similarity	NPD7334	Approved
0.6437	Remote Similarity	NPD6409	Approved
0.6437	Remote Similarity	NPD7146	Approved
0.6437	Remote Similarity	NPD4688	Approved
0.6437	Remote Similarity	NPD4690	Approved
0.6437	Remote Similarity	NPD4138	Approved
0.6437	Remote Similarity	NPD4623	Approved
0.6429	Remote Similarity	NPD4692	Approved
0.6429	Remote Similarity	NPD4139	Approved
0.6413	Remote Similarity	NPD5695	Phase 3
0.6413	Remote Similarity	NPD5210	Approved
0.6413	Remote Similarity	NPD4629	Approved
0.6375	Remote Similarity	NPD4687	Approved
0.6374	Remote Similarity	NPD5133	Approved
0.6344	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD5222	Approved
0.6344	Remote Similarity	NPD5221	Approved
0.6344	Remote Similarity	NPD4697	Phase 3
0.6329	Remote Similarity	NPD5276	Approved
0.6322	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD6404	Discontinued
0.6292	Remote Similarity	NPD6903	Approved
0.6292	Remote Similarity	NPD6672	Approved
0.6292	Remote Similarity	NPD4722	Approved
0.6292	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD5737	Approved
0.6292	Remote Similarity	NPD4723	Approved
0.6292	Remote Similarity	NPD4518	Approved
0.6277	Remote Similarity	NPD4755	Approved
0.6277	Remote Similarity	NPD7902	Approved
0.6277	Remote Similarity	NPD5173	Approved
0.6264	Remote Similarity	NPD6050	Approved
0.625	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6222	Remote Similarity	NPD6051	Approved
0.6211	Remote Similarity	NPD7638	Approved
0.6211	Remote Similarity	NPD5290	Discontinued
0.6196	Remote Similarity	NPD5778	Approved
0.6196	Remote Similarity	NPD5779	Approved
0.6173	Remote Similarity	NPD4058	Approved
0.6154	Remote Similarity	NPD4001	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD5692	Phase 3
0.6154	Remote Similarity	NPD5207	Approved
0.6154	Remote Similarity	NPD7136	Phase 2
0.6146	Remote Similarity	NPD4700	Approved
0.6146	Remote Similarity	NPD5286	Approved
0.6146	Remote Similarity	NPD4696	Approved
0.6146	Remote Similarity	NPD7640	Approved
0.6146	Remote Similarity	NPD7639	Approved
0.6146	Remote Similarity	NPD5285	Approved
0.6136	Remote Similarity	NPD1696	Phase 3
0.6098	Remote Similarity	NPD8039	Approved
0.6087	Remote Similarity	NPD7637	Suspended
0.6087	Remote Similarity	NPD5694	Approved
0.6082	Remote Similarity	NPD5223	Approved
0.6076	Remote Similarity	NPD4137	Phase 3
0.6067	Remote Similarity	NPD6098	Approved
0.6053	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.6049	Remote Similarity	NPD4732	Discontinued
0.6042	Remote Similarity	NPD5696	Approved
0.6024	Remote Similarity	NPD1346	Approved
0.602	Remote Similarity	NPD5224	Approved
0.602	Remote Similarity	NPD5225	Approved
0.602	Remote Similarity	NPD5226	Approved
0.602	Remote Similarity	NPD4633	Approved
0.602	Remote Similarity	NPD5211	Phase 2
0.6	Remote Similarity	NPD6675	Approved
0.6	Remote Similarity	NPD4691	Approved
0.6	Remote Similarity	NPD4193	Approved
0.6	Remote Similarity	NPD4192	Approved
0.6	Remote Similarity	NPD7614	Phase 1
0.6	Remote Similarity	NPD4747	Approved
0.6	Remote Similarity	NPD5739	Approved
0.6	Remote Similarity	NPD6938	Clinical (unspecified phase)
0.6	Remote Similarity	NPD7128	Approved
0.6	Remote Similarity	NPD4194	Approved
0.6	Remote Similarity	NPD6939	Phase 2
0.6	Remote Similarity	NPD6402	Approved
0.6	Remote Similarity	NPD4191	Approved
0.5977	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.596	Remote Similarity	NPD5175	Approved
0.596	Remote Similarity	NPD4754	Approved
0.596	Remote Similarity	NPD5174	Approved
0.5957	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5957	Remote Similarity	NPD7900	Approved
0.5941	Remote Similarity	NPD6412	Phase 2
0.5938	Remote Similarity	NPD1799	Clinical (unspecified phase)
0.59	Remote Similarity	NPD5141	Approved
0.5897	Remote Similarity	NPD7331	Phase 2
0.5882	Remote Similarity	NPD6881	Approved
0.5882	Remote Similarity	NPD6899	Approved
0.5882	Remote Similarity	NPD7320	Approved
0.5875	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.5875	Remote Similarity	NPD15	Approved
0.5875	Remote Similarity	NPD791	Approved
0.587	Remote Similarity	NPD6673	Approved
0.587	Remote Similarity	NPD6080	Approved
0.587	Remote Similarity	NPD6904	Approved
0.5842	Remote Similarity	NPD4768	Approved
0.5842	Remote Similarity	NPD4767	Approved
0.5825	Remote Similarity	NPD6373	Approved
0.5825	Remote Similarity	NPD6372	Approved
0.5824	Remote Similarity	NPD3573	Approved
0.5821	Remote Similarity	NPD385	Approved
0.5821	Remote Similarity	NPD384	Approved
0.5802	Remote Similarity	NPD4789	Approved
0.5802	Remote Similarity	NPD4244	Approved
0.5802	Remote Similarity	NPD4245	Approved
0.5802	Remote Similarity	NPD4787	Phase 1

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