NPASS Natural Product

Natural Product: NPC79056

Natural Product ID:	NPC79056
Common Name:	Hesperidin
IUPAC Name:	(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Synonyms:	Hesperidin; NSC-31048
Molecular Formula:	C28H34O15
Standard InCHIKey:	QUQPHWDTPGMPEX-QJBIFVCTSA-N
Standard InCHI:	InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Canonical SMILES:	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO17431	Vernonia profuga	Species	Asteraceae	Eukaryota		UNPD*
NPO24218	Fusarium gibbosum	Species	Nectriaceae	Eukaryota		UNPD*
NPO24987	Simira eliezeriana	Species	Rubiaceae	Eukaryota		UNPD*
NPO12277	Dendroctonus pseudotsugae	Species	Curculionidae	Eukaryota		UNPD*
NPO11697	Cirsium setosum	Species	Asteraceae	Eukaryota		TM-MC*
NPO26395	Sigesbeckia pubescens	Species	Asteraceae	Eukaryota		TM-MC*
NPO9162	Nicotiana affinis	Species	Solanaceae	Eukaryota		UNPD*
NPO11021	Moringa oleifera	Species	Moringaceae	Eukaryota		UNPD*
NPO19412	Capsella bursa	Species	Donacidae	Eukaryota		UNPD*
NPO25471	Chromolaena pulchella	Species	Asteraceae	Eukaryota		UNPD*
NPO8922	Kaempferia rotunda	Species	Zingiberaceae	Eukaryota		UNPD*
NPO5805	Chlorociboria aeruginascens	Species	NA	Eukaryota		UNPD*
NPO20440	Chrysanthemum x morifolium	Species	Asteraceae	Eukaryota		TM-MC*
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota		TM-MC*
NPO26369	Michelia cathcartii	Species	Magnoliaceae	Eukaryota		UNPD*
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota		UNPD*
NPO26167	Strychnos cocculoides	Species	Loganiaceae	Eukaryota		UNPD*
NPO19220	Laurencia nidifica	Species	Rhodomelaceae	Eukaryota		UNPD*
NPO4843	Gossampiniflos	NA	NA	NA		TCMSP*
NPO24640	Echinops amplexicaulis	Species	Asteraceae	Eukaryota		UNPD*
NPO1596	Taraxacum borealisinense	Species	Asteraceae	Eukaryota		TM-MC*
NPO24599	Streptomyces althioticus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO23453	Pheidole pallidula	Species	Formicidae	Eukaryota		UNPD*
NPO25326	Dendrosenecio kilimanjari	Species	Asteraceae	Eukaryota		UNPD*
NPO4330	Crotalus atrox	Species	Viperidae	Eukaryota		UNPD*
NPO29705	Viticis fructus	Species	Curculionidae	Eukaryota		TCMSP*
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota		TM-MC*
NPO23327	Taraxacum coreanum	Species	Asteraceae	Eukaryota		TM-MC*
NPO26904	Salvia hypargeia	Species	Lamiaceae	Eukaryota		UNPD*
NPO25699	Vitex madiensis	Species	Lamiaceae	Eukaryota		UNPD*
NPO16705	Krameria parvifolia	Species	Krameriaceae	Eukaryota		UNPD*
NPO26609	Nauclea gambir	Species	Rubiaceae	Eukaryota		UNPD*
NPO29542	Lobeliae chinensis herba	NA	NA	NA		TCMSP*
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota		TM-MC*
NPO26785	Taraxacum mongolicum	Species	Asteraceae	Eukaryota		TM-MC*
NPO25291	Lactarius scrobiculatus	Species	Russulaceae	Eukaryota		UNPD*
NPO2471	Axinyssa variabilis	Species	Halichondriidae	Eukaryota		UNPD*
NPO17045	Argyreia speciosa	Species	Convolvulaceae	Eukaryota		UNPD*
NPO26729	Aster indicus	Species	Asteraceae	Eukaryota		UNPD*
NPO29646	Citri fructus	NA	NA	NA		TCMSP*
NPO15730	Citrus medica	Species	Rutaceae	Eukaryota		TM-MC*
NPO26622	Taraxacum officinale	Species	Asteraceae	Eukaryota		TM-MC*
NPO7445	Pteris prolifera	Species	Pteridaceae	Eukaryota		UNPD*
NPO14648	Aspilia hispidantha	Species	Asteraceae	Eukaryota		UNPD*
NPO25090	Araujia sericifera	Species	Apocynaceae	Eukaryota		UNPD*
NPO25144	Artemisia monogyna	Species	Asteraceae	Eukaryota		UNPD*
NPO19392	Citri reticulatae pericarpium viride	NA	NA	NA		TCMSP*
NPO5270	Citrus natsudaidai	Species	Rutaceae	Eukaryota		TM-MC*
NPO13668	Taraxacum platycarpum	Species	Asteraceae	Eukaryota		TM-MC*
NPO10402	Strophanthus eminii	Species	Apocynaceae	Eukaryota		UNPD*
NPO4311	Asterolasia squamuligera	Species	Rutaceae	Eukaryota		UNPD*
NPO24068	Prunus laurocerasus	Species	Rosaceae	Eukaryota		UNPD*
NPO131	Euphrasia stricta	Species	Orobanchaceae	Eukaryota		UNPD*
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota		TCMSP*
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota		TM-MC*
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota		TM-MC*
NPO21416	Flindersia acuminata	Species	Rutaceae	Eukaryota		UNPD*
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota		PMID[8158164]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota		UNPD*
NPO26137	Aplidium conicum	Species	Polyclinidae	Eukaryota		UNPD*
NPO24744	Chloranthus tianmushanensis	Species	Chloranthaceae	Eukaryota		UNPD*
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota		TCMSP*
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota		TM-MC*
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota		TM-MC*
NPO17324	Pluchea dioscoridis	Species	Asteraceae	Eukaryota		UNPD*
NPO23518	Polygonatum odoratum	Species	Asparagaceae	Eukaryota	Fibrous roots	PMID[20158245]
NPO18352	Anaxagorea clavata	Species	Annonaceae	Eukaryota		UNPD*
NPO23549	Erysimum siliculosum	Species	Brassicaceae	Eukaryota		UNPD*
NPO11342	Sideritis trojana	Species	Lamiaceae	Eukaryota		UNPD*
NPO29650	Lysimachiae herba	NA	NA	NA		TCMSP*
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota		TM-MC*
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota		TM-MC*
NPO17039	Ipomoea nil	Species	Convolvulaceae	Eukaryota		UNPD*
NPO15090	Zanthoxylum leprieurii	Species	Rutaceae	Eukaryota		PMID[20413315]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	Eukaryota		UNPD*
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota		UNPD*
NPO1736	Stephaniae tetrandrae radix	NA	NA	NA		TCMSP*
NPO16308	Citrus wilsonii	Species	Rutaceae	Eukaryota		TM-MC*
NPO25415	Pseudopterogorgia kallos	Species	Gorgoniidae	Eukaryota		UNPD*
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota		UNPD*
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota		UNPD*
NPO23691	Pyrosoma giganteum	Species	Pyrosomatidae	Eukaryota		UNPD*
NPO29638	Asteris radix et rhizoma	NA	NA	NA		TCMSP*
NPO16741	Codonopsis pilosula	Species	Campanulaceae	Eukaryota		TM-MC*
NPO6790	Camchaya loloana	Species	Asteraceae	Eukaryota		UNPD*
NPO15456	Sideritis soluta	Species	Lamiaceae	Eukaryota		UNPD*
NPO26928	Zanthoxylum capense	Species	Rutaceae	Eukaryota		UNPD*
NPO29494	Stoeba extensa	NA	NA	NA		UNPD*
NPO29700	Peucedani radix	NA	NA	NA		TCMSP*
NPO14959.1	Codonopsis pilosula subsp. tangshen	Subspecies	Campanulaceae	Eukaryota		TM-MC*
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota		UNPD*
NPO23805	Arnica nevadensis	Species	Asteraceae	Eukaryota		UNPD*
NPO18896	Swertia chinensis	Species	Gentianaceae	Eukaryota		UNPD*
NPO8528	Citrus junos	Species	Rutaceae	Eukaryota		UNPD*
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota		TCMSP*
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota		TM-MC*
NPO7003	Streptomyces violaceochromogenes	Species	Streptomycetaceae	Bacteria		UNPD*
NPO24830	Prosopis glandulosa	Species	Fabaceae	Eukaryota		UNPD*
NPO24929	Aria pallescens	Species	Rosaceae	Eukaryota		UNPD*
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota		UNPD*
NPO29623	Echinopsis radix	Species	Cactaceae	Eukaryota		TCMSP*
NPO21387	Forsythia suspensa	Species	Oleaceae	Eukaryota		TM-MC*
NPO2188	Dendrobium candidum	Species	Orchidaceae	Eukaryota		UNPD*
NPO7135	Mollugo spergula	Species	Molluginaceae	Eukaryota		UNPD*
NPO25390	Pterocarpus grandiflorus	Species	Fabaceae	Eukaryota		UNPD*
NPO24539	Veronica cupressoides	Species	Plantaginaceae	Eukaryota		UNPD*
NPO29653	Hippophae fructus	Species	Elaeagnaceae	Eukaryota		TCMSP*
NPO19805	Forsythia viridissima	Species	Oleaceae	Eukaryota		TM-MC*
NPO9919	Jaspis stellifera	Species	Ancorinidae	Eukaryota		UNPD*
NPO21029	Euphorbia prostrata	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO25529	Bursaria spinosa	Species	Pittosporaceae	Eukaryota		UNPD*
NPO23567	Coccus fagi	Species	Coccidae	Eukaryota		UNPD*
NPO6517	Chrysanthemi flos	NA	NA	NA		TCMSP*
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota		TM-MC*
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota		TM-MC*
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota		TM-MC*
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota		UNPD*
NPO11107	Stevia alpina	Species	Asteraceae	Eukaryota		UNPD*
NPO26128	Clonostachys rosea	Species	Bionectriaceae	Eukaryota		UNPD*
NPO6864	Lactarius spinosulus	Species	Russulaceae	Eukaryota		UNPD*
NPO29414	Schizonepetae herba	NA	NA	NA		TCMSP*
NPO14650	Lobelia chinensis	Species	Campanulaceae	Eukaryota		TM-MC*
NPO23256	Mentha arvensis	Species	Lamiaceae	Eukaryota		TM-MC*
NPO16900	Aesculus turbinata	Species	Hippocastanaceae	Eukaryota		UNPD*
NPO17562	Phyllidiella pustulosa	Species	Phyllidiidae	Eukaryota		UNPD*
NPO19487	Dorstenia mannii	Species	Moraceae	Eukaryota		UNPD*
NPO20823	Stenostomum lucidum	Species	Rubiaceae	Eukaryota		UNPD*
NPO26974	Morella cerifera	Species	Myricaceae	Eukaryota		UNPD*
NPO13857	Mentha canadensis	Species	Lamiaceae	Eukaryota		TM-MC*
NPO24475	Aceriphyllum rossii	NA	NA	NA		UNPD*
NPO26099	Streptomyces michiganensis	Species	Streptomycetaceae	Bacteria		UNPD*
NPO18488	Streptomyces griseolus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO2236	Pyrola rotundifolia	Species	Ericaceae	Eukaryota		UNPD*
NPO18822	Dacrydium intermedium	Species	Mytilidae	Eukaryota		UNPD*
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota		TM-MC*
NPO11625	Markhamia stipulata	Species	Bignoniaceae	Eukaryota		UNPD*
NPO24675	Quercus aegilops	Species	Fagaceae	Eukaryota		UNPD*
NPO25735	Conyza trihecatactis	Species	Asteraceae	Eukaryota		UNPD*
NPO24511	Dipterocarpus alatus	Species	Dipterocarpaceae	Eukaryota		UNPD*
NPO944	Senecio sandersonii	Species	Asteraceae	Eukaryota		UNPD*
NPO21771	Citrus trifoliata	Species	Rutaceae	Eukaryota		TM-MC*
NPO13327	Phomopsis leptostromiformis	Species	Valsaceae	Eukaryota		UNPD*
NPO26422	Rubus chingii	Species	Rosaceae	Eukaryota		UNPD*
NPO20833	Beyeria brevifolia	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO7263	Phyllobates aurotaenia	Species	Dendrobatidae	Eukaryota		UNPD*
NPO12306	Gonospermum canariense	Species	Asteraceae	Eukaryota		UNPD*
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota		TM-MC*
NPO10011	Myrsine capitellata	Species	Primulaceae	Eukaryota		UNPD*
NPO26042	Agnorhiza bolanderi	Species	Asteraceae	Eukaryota		UNPD*
NPO23963	Odixia angusta	Species	Asteraceae	Eukaryota		UNPD*
NPO2367	Dendrobates truncatus	Species	Dendrobatidae	Eukaryota		UNPD*
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota		UNPD*
NPO28679	Prunus mume	Species	Rosaceae	Eukaryota		TM-MC*
NPO16030	Lecanora coniza	Species	Lecanoraceae	Eukaryota		UNPD*
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota		UNPD*
NPO9765	Petriella guttulata	Species	Microascaceae	Eukaryota		UNPD*
NPO9726	Panzeria canescens	Species	Tachinidae	Eukaryota		UNPD*
NPO29640	Schizonepetae spica	NA	NA	NA		TCMSP*
NPO25238	Rheum coreanum	Species	Polygonaceae	Eukaryota		TM-MC*
NPO28665	Sesbania punicea	Species	Fabaceae	Eukaryota		UNPD*
NPO17863	Artocarpus styracifolius	Species	Moraceae	Eukaryota		UNPD*
NPO12598	Osteospermum fruticosum	Species	Asteraceae	Eukaryota		UNPD*
NPO26082	Flindersia laevicarpa	Species	Rutaceae	Eukaryota		UNPD*
NPO25234	Epaltes gariepina	Species	Asteraceae	Eukaryota		UNPD*
NPO7552	Alligator mississippiensis	Species	Alligatoridae	Eukaryota		UNPD*
NPO29621	Portulacae herba	NA	NA	NA		TCMSP*
NPO20881	Rheum officinale	Species	Polygonaceae	Eukaryota		TM-MC*
NPO26784	Olea capensis	Species	Oleaceae	Eukaryota		UNPD*
NPO6413	Viguiera stenoloba	Species	Asteraceae	Eukaryota		UNPD*
NPO19064	Forsythia giraldiana	Species	Oleaceae	Eukaryota		UNPD*
NPO26047	Centaurea hyssopifolia	Species	Asteraceae	Eukaryota		UNPD*
NPO25918	Diospyros candolleana	Species	Ebenaceae	Eukaryota		UNPD*
NPO7763	Citri reticulatae folium	NA	NA	NA		TCMSP*
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota		TM-MC*
NPO1794	Ilex affinis	Species	Aquifoliaceae	Eukaryota		UNPD*
NPO25187	Cladonia evansii	Species	Cladoniaceae	Eukaryota		UNPD*
NPO22902	Alnus alnobetula	Species	Betulaceae	Eukaryota		UNPD*
NPO24556	Bassia butyracea	Species	Abylidae	Eukaryota		UNPD*
NPO1973	Conyza japonica	Species	Asteraceae	Eukaryota		UNPD*
NPO17960	Citri fructus retinervus	NA	NA	NA		TCMSP*
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota		TM-MC*
NPO26728	Calycanthus chinensis	Species	Calycanthaceae	Eukaryota		UNPD*
NPO12373	Vinca minor	Species	Apocynaceae	Eukaryota		UNPD*
NPO15970	Chrysanthemum uliginosum	Species	Asteraceae	Eukaryota		UNPD*
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota		UNPD*
NPO4234	Euonymi alati ramulus	NA	NA	NA		TCMSP*
NPO8789	Schizonepeta tenuifolia	Species	Lamiaceae	Eukaryota		TM-MC*
NPO24291	Rhizobium phaseoli	Species	Rhizobiaceae	Bacteria		UNPD*
NPO12241	Hypericum reflexum	Species	Hypericaceae	Eukaryota		UNPD*
NPO26260	Cladonia pleurota	Species	Cladoniaceae	Eukaryota		UNPD*
NPO18332	Amaryllis radiata	Species	Amaryllidaceae	Eukaryota		UNPD*
NPO29725	Aurantii fructus immaturus	NA	NA	NA		TCMSP*
NPO1880	Schizonepeta tenuisfolia	Species	Lamiaceae	Eukaryota		TM-MC*
NPO26861	Epinetrum cordifolium	NA	NA	NA		UNPD*
NPO11778	Ramaria flava	Species	Gomphaceae	Eukaryota		UNPD*
NPO24383	Ficus formosana	Species	Moraceae	Eukaryota		UNPD*
NPO13651	Chondodendron toxicoferum	NA	NA	NA		UNPD*
NPO21637	Aurantii fructus	NA	NA	NA		TCMSP*
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota		TM-MC*
NPO359	Streptomyces coeruleorubidus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO5489	Cinnamomum tenuifolium	Species	Lauraceae	Eukaryota		UNPD*
NPO22561	Dickeya chrysanthemi	Species	Pectobacteriaceae	Bacteria		UNPD*
NPO25671	Gardenia fosbergii	Species	Rubiaceae	Eukaryota		UNPD*
NPO23706	Breea segeta	NA	NA	NA		TM-MC*
NPO28940	Sigesbeckia glabrescens	Species	Asteraceae	Eukaryota		TM-MC*
NPO25795	Neurolaena macrophylla	Species	Asteraceae	Eukaryota		UNPD*
NPO26914	Dendrobenthamia capitata	NA	NA	NA		UNPD*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	16
Kd	1
MIC	1
Others	16
Potency	13

Activity Type	# Activity
Cell Line	7
Individual Protein	21
Organism	9
Others	9
Protein-Protein Interaction	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	8	ug/ml	10987443
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC90	=	25	ug/ml	10987443
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	<	20	%	3069957
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	13	%	3069957
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	76.9	%	18249545
NPT492	Cell Line	Caco-2	Homo sapiens	Activity	=	80.2	%	18249545
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	142000	nM	19054677
NPT520	Cell Line	3T3-L1	Mus musculus	IC50	=	311000	nM	19054677
NPT759	Cell Line	H9	Homo sapiens	IC50	>	164000	nM	8158164
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	164000	nM	8158164
NPT2	Others	Unspecified		IC50	>	200000	nM	10096854
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	>	100000	nM	18640042
NPT35	Others	n.a.		Activity	=	0.104	MU	19944611
NPT2	Others	Unspecified		Activity	=	1.08	MU	19944611
NPT2	Others	Unspecified		Activity	=	0.075	MU	19944611
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000	nM	20413315
NPT579	Cell Line	DLD-1	Homo sapiens	IC50	>	100000	nM	20413315
NPT2	Others	Unspecified		IC50	>	100000	nM	20413315
NPT3937	Protein-Protein Interaction	Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	Homo sapiens	IC50	=	9500	nM	PubChem BioAssay data set
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	44668.4	nM	PubChem BioAssay data set
NPT1621	Individual Protein	Calmodulin	Homo sapiens	IC50	=	74000	nM	21129983
NPT1621	Individual Protein	Calmodulin	Homo sapiens	IC50	=	70000	nM	21129983
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency		37933	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8912.5	nM	PubChem BioAssay data set
NPT3937	Protein-Protein Interaction	Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	Homo sapiens	IC50	>	50000	nM	PubChem BioAssay data set
NPT63	Individual Protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		13115.4	nM	PubChem BioAssay data set
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT9	Individual Protein	DNA polymerase eta	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT3938	Individual Protein	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Homo sapiens	IC50	=	20733	nM	PubChem BioAssay data set
NPT1631	Individual Protein	Solute carrier organic anion transporter family member 1A5	Rattus norvegicus	Activity	=	51	%	11823753
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		22387.2	nM	PubChem BioAssay data set
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-4.26	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-14.83	%	23062825
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	=	200	ug/ml	10.1007/s00044-010-9462-7
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	IZ	=	0.8	mm	10.1007/s00044-010-9462-7
NPT591	Individual Protein	Glycogen synthase kinase-3 beta	Homo sapiens	IC50	=	100000	nM	10.1007/s00044-012-0353-y
NPT3012	Individual Protein	Heparanase	Homo sapiens	Kd	>	1000000	nM	23415087
NPT2	Others	Unspecified		Potency		2022.7	nM	PubChem BioAssay data set
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	110.21	%	23571415
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	106.15	%	23571415
NPT2	Others	Unspecified		Potency		4560.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12744.8	nM	PubChem BioAssay data set

Similar Natural Products 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 NPC79056 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	324
0.1-0.2	1236
0.2-0.3	2500
0.3-0.4	5804
0.4-0.5	6484
0.5-0.6	3499
0.6-0.7	3420
0.7-0.8	4342
0.8-0.85	1704
0.85-0.9	996
0.9-0.95	477
0.95-1	103

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC105095
1.0	High Similarity	NPC44328
1.0	High Similarity	NPC177731
0.9937	High Similarity	NPC293629
0.9937	High Similarity	NPC43587
0.9812	High Similarity	NPC209296
0.9812	High Similarity	NPC105283
0.9812	High Similarity	NPC195257
0.9811	High Similarity	NPC5778
0.9811	High Similarity	NPC236934
0.9753	High Similarity	NPC239549
0.9753	High Similarity	NPC51774
0.9753	High Similarity	NPC236191
0.9753	High Similarity	NPC208668
0.9752	High Similarity	NPC51326
0.9752	High Similarity	NPC231194
0.9693	High Similarity	NPC198199
0.9693	High Similarity	NPC102028
0.9693	High Similarity	NPC142996
0.9691	High Similarity	NPC267254
0.9691	High Similarity	NPC256760
0.9691	High Similarity	NPC301683
0.9691	High Similarity	NPC261254
0.9691	High Similarity	NPC180918
0.9689	High Similarity	NPC86008
0.9689	High Similarity	NPC229687
0.9689	High Similarity	NPC61791
0.9688	High Similarity	NPC210073
0.9688	High Similarity	NPC115674
0.9686	High Similarity	NPC29830
0.9634	High Similarity	NPC255799
0.9632	High Similarity	NPC204693
0.963	High Similarity	NPC150767
0.963	High Similarity	NPC183357
0.963	High Similarity	NPC22195
0.963	High Similarity	NPC21190
0.963	High Similarity	NPC293004
0.963	High Similarity	NPC78734
0.9627	High Similarity	NPC229729
0.9627	High Similarity	NPC477502
0.9627	High Similarity	NPC45400
0.9625	High Similarity	NPC284277
0.9625	High Similarity	NPC311830
0.9625	High Similarity	NPC22832
0.9625	High Similarity	NPC475366
0.9625	High Similarity	NPC475497
0.9623	High Similarity	NPC127782
0.9623	High Similarity	NPC300537
0.9576	High Similarity	NPC120952
0.9576	High Similarity	NPC89052
0.9576	High Similarity	NPC251417
0.9573	High Similarity	NPC476472
0.9573	High Similarity	NPC220173
0.9573	High Similarity	NPC16194
0.9573	High Similarity	NPC473327
0.9573	High Similarity	NPC19108
0.9573	High Similarity	NPC294815
0.9571	High Similarity	NPC156977
0.9568	High Similarity	NPC95855
0.9568	High Similarity	NPC170675
0.9568	High Similarity	NPC52382
0.9568	High Similarity	NPC270578
0.9568	High Similarity	NPC472381
0.9568	High Similarity	NPC210042
0.9568	High Similarity	NPC472383
0.9568	High Similarity	NPC112755
0.9568	High Similarity	NPC471457
0.9565	High Similarity	NPC8856
0.9565	High Similarity	NPC70441
0.9563	High Similarity	NPC222936
0.9563	High Similarity	NPC270335
0.9563	High Similarity	NPC284960
0.9563	High Similarity	NPC88023
0.9563	High Similarity	NPC243930
0.9563	High Similarity	NPC309025
0.9563	High Similarity	NPC191306
0.9563	High Similarity	NPC19709
0.9518	High Similarity	NPC192539
0.9515	High Similarity	NPC292019
0.9515	High Similarity	NPC202908
0.9515	High Similarity	NPC122467
0.9515	High Similarity	NPC48984
0.9515	High Similarity	NPC219043
0.9515	High Similarity	NPC14187
0.9512	High Similarity	NPC25724
0.9509	High Similarity	NPC44558
0.9509	High Similarity	NPC34287
0.9509	High Similarity	NPC95866
0.9509	High Similarity	NPC471416
0.9509	High Similarity	NPC67105
0.9509	High Similarity	NPC285197
0.9509	High Similarity	NPC218488
0.9509	High Similarity	NPC474434
0.9509	High Similarity	NPC52353
0.9509	High Similarity	NPC194483
0.9506	High Similarity	NPC93099
0.9506	High Similarity	NPC160156
0.9506	High Similarity	NPC92565
0.9503	High Similarity	NPC15358
0.9503	High Similarity	NPC165720
0.95	High Similarity	NPC77660
0.95	High Similarity	NPC189142
0.95	High Similarity	NPC473043
0.9497	High Similarity	NPC271270
0.9497	High Similarity	NPC246469
0.9497	High Similarity	NPC142860
0.9497	High Similarity	NPC97285
0.9458	High Similarity	NPC173837
0.9458	High Similarity	NPC241196
0.9455	High Similarity	NPC294629
0.9451	High Similarity	NPC471725
0.9451	High Similarity	NPC3583
0.9451	High Similarity	NPC26230
0.9451	High Similarity	NPC155877
0.9451	High Similarity	NPC307518
0.9451	High Similarity	NPC259152
0.9451	High Similarity	NPC134532
0.9451	High Similarity	NPC60735
0.9451	High Similarity	NPC47140
0.9451	High Similarity	NPC48773
0.9451	High Similarity	NPC472386
0.9451	High Similarity	NPC203259
0.9451	High Similarity	NPC475155
0.9451	High Similarity	NPC33054
0.9451	High Similarity	NPC471748
0.9451	High Similarity	NPC235575
0.9451	High Similarity	NPC67134
0.9451	High Similarity	NPC176740
0.9451	High Similarity	NPC205076
0.9448	High Similarity	NPC226294
0.9448	High Similarity	NPC203050
0.9448	High Similarity	NPC219904
0.9448	High Similarity	NPC58053
0.9448	High Similarity	NPC186807
0.9448	High Similarity	NPC475942
0.9448	High Similarity	NPC105025
0.9448	High Similarity	NPC223747
0.9448	High Similarity	NPC227508
0.9448	High Similarity	NPC183036
0.9448	High Similarity	NPC469931
0.9448	High Similarity	NPC45638
0.9448	High Similarity	NPC120099
0.9448	High Similarity	NPC225434
0.9448	High Similarity	NPC201292
0.9448	High Similarity	NPC93337
0.9444	High Similarity	NPC197285
0.9444	High Similarity	NPC21100
0.9441	High Similarity	NPC88043
0.9441	High Similarity	NPC168822
0.9437	High Similarity	NPC182045
0.9401	High Similarity	NPC110941
0.9401	High Similarity	NPC126784
0.9401	High Similarity	NPC473682
0.9401	High Similarity	NPC470444
0.9401	High Similarity	NPC470443
0.9401	High Similarity	NPC241423
0.9401	High Similarity	NPC473571
0.9398	High Similarity	NPC169733
0.9398	High Similarity	NPC471669
0.9398	High Similarity	NPC89127
0.9394	High Similarity	NPC472993
0.939	High Similarity	NPC210808
0.939	High Similarity	NPC29958
0.939	High Similarity	NPC254855
0.939	High Similarity	NPC105511
0.939	High Similarity	NPC136042
0.939	High Similarity	NPC156869
0.939	High Similarity	NPC199079
0.939	High Similarity	NPC67326
0.939	High Similarity	NPC255157
0.939	High Similarity	NPC206123
0.939	High Similarity	NPC259896
0.939	High Similarity	NPC224462
0.939	High Similarity	NPC212748
0.9387	High Similarity	NPC173637
0.9387	High Similarity	NPC84362
0.9387	High Similarity	NPC275454
0.9387	High Similarity	NPC226304
0.9387	High Similarity	NPC116745
0.9387	High Similarity	NPC325555
0.9387	High Similarity	NPC223424
0.9387	High Similarity	NPC127546
0.9387	High Similarity	NPC58716
0.9387	High Similarity	NPC45618
0.9387	High Similarity	NPC265530
0.9387	High Similarity	NPC146792
0.9387	High Similarity	NPC317489
0.9387	High Similarity	NPC52550
0.9383	High Similarity	NPC277205
0.9379	High Similarity	NPC190450
0.9379	High Similarity	NPC148273
0.9375	High Similarity	NPC110349
0.9349	High Similarity	NPC148710
0.9341	High Similarity	NPC476619
0.9341	High Similarity	NPC476623
0.9341	High Similarity	NPC476622
0.9341	High Similarity	NPC475261
0.9341	High Similarity	NPC476618
0.9341	High Similarity	NPC472387
0.9341	High Similarity	NPC476620

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC79056 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	333
0.1-0.2	884
0.2-0.3	1711
0.3-0.4	2664
0.4-0.5	1887
0.5-0.6	1052
0.6-0.7	446
0.7-0.8	137
0.8-0.85	27
0.85-0.9	6
0.9-0.95	10
0.95-1	4

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD7074	Phase 3
0.9812	High Similarity	NPD7054	Approved
0.9752	High Similarity	NPD7472	Approved
0.9512	High Similarity	NPD7251	Discontinued
0.9455	High Similarity	NPD7808	Phase 3
0.9451	High Similarity	NPD6797	Phase 2
0.9268	High Similarity	NPD3818	Discontinued
0.9264	High Similarity	NPD6166	Phase 2
0.9264	High Similarity	NPD6167	Clinical (unspecified phase)
0.9264	High Similarity	NPD6168	Clinical (unspecified phase)
0.913	High Similarity	NPD4381	Clinical (unspecified phase)
0.9119	High Similarity	NPD1934	Approved
0.9107	High Similarity	NPD4338	Clinical (unspecified phase)
0.9096	High Similarity	NPD7804	Clinical (unspecified phase)
0.8944	High Similarity	NPD2393	Clinical (unspecified phase)
0.8712	High Similarity	NPD2801	Approved
0.8606	High Similarity	NPD4868	Clinical (unspecified phase)
0.8545	High Similarity	NPD3817	Phase 2
0.8528	High Similarity	NPD4380	Phase 2
0.85	High Similarity	NPD1511	Approved
0.8497	Intermediate Similarity	NPD6559	Discontinued
0.8494	Intermediate Similarity	NPD3882	Suspended
0.8443	Intermediate Similarity	NPD7075	Discontinued
0.8439	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD1512	Approved
0.8343	Intermediate Similarity	NPD5494	Approved
0.8266	Intermediate Similarity	NPD7228	Approved
0.8263	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD1549	Phase 2
0.8187	Intermediate Similarity	NPD6959	Discontinued
0.8155	Intermediate Similarity	NPD1465	Phase 2
0.8155	Intermediate Similarity	NPD7819	Suspended
0.8114	Intermediate Similarity	NPD5844	Phase 1
0.811	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8103	Intermediate Similarity	NPD7473	Discontinued
0.8095	Intermediate Similarity	NPD6801	Discontinued
0.809	Intermediate Similarity	NPD8313	Approved
0.809	Intermediate Similarity	NPD8312	Approved
0.8077	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD1653	Approved
0.8036	Intermediate Similarity	NPD7411	Suspended
0.8035	Intermediate Similarity	NPD6232	Discontinued
0.8012	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD5402	Approved
0.7978	Intermediate Similarity	NPD7685	Pre-registration
0.7977	Intermediate Similarity	NPD7199	Phase 2
0.7967	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.795	Intermediate Similarity	NPD2796	Approved
0.7939	Intermediate Similarity	NPD6799	Approved
0.7904	Intermediate Similarity	NPD5403	Approved
0.7901	Intermediate Similarity	NPD7266	Discontinued
0.7892	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD1510	Phase 2
0.7862	Intermediate Similarity	NPD1613	Approved
0.7862	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD6234	Discontinued
0.7853	Intermediate Similarity	NPD3751	Discontinued
0.7841	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD8455	Phase 2
0.7829	Intermediate Similarity	NPD3787	Discontinued
0.7824	Intermediate Similarity	NPD8151	Discontinued
0.7802	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD5401	Approved
0.7778	Intermediate Similarity	NPD7240	Approved
0.7778	Intermediate Similarity	NPD37	Approved
0.7765	Intermediate Similarity	NPD6599	Discontinued
0.775	Intermediate Similarity	NPD1240	Approved
0.7746	Intermediate Similarity	NPD4966	Approved
0.7746	Intermediate Similarity	NPD4967	Phase 2
0.7746	Intermediate Similarity	NPD4965	Approved
0.7744	Intermediate Similarity	NPD7783	Phase 2
0.7744	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.772	Intermediate Similarity	NPD7584	Approved
0.7684	Intermediate Similarity	NPD6776	Approved
0.7684	Intermediate Similarity	NPD6782	Approved
0.7684	Intermediate Similarity	NPD6781	Approved
0.7684	Intermediate Similarity	NPD6780	Approved
0.7684	Intermediate Similarity	NPD6778	Approved
0.7684	Intermediate Similarity	NPD6779	Approved
0.7684	Intermediate Similarity	NPD6777	Approved
0.7673	Intermediate Similarity	NPD3027	Phase 3
0.7656	Intermediate Similarity	NPD7698	Approved
0.7656	Intermediate Similarity	NPD7696	Phase 3
0.7656	Intermediate Similarity	NPD7697	Approved
0.7656	Intermediate Similarity	NPD7435	Discontinued
0.7654	Intermediate Similarity	NPD1607	Approved
0.7644	Intermediate Similarity	NPD7768	Phase 2
0.764	Intermediate Similarity	NPD943	Approved
0.761	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD1933	Approved
0.759	Intermediate Similarity	NPD7701	Phase 2
0.7584	Intermediate Similarity	NPD3926	Phase 2
0.7557	Intermediate Similarity	NPD919	Approved
0.7547	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD4628	Phase 3
0.7545	Intermediate Similarity	NPD3750	Approved
0.753	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7526	Intermediate Similarity	NPD7870	Phase 2
0.7526	Intermediate Similarity	NPD7871	Phase 2
0.7516	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7513	Intermediate Similarity	NPD6823	Phase 2
0.75	Intermediate Similarity	NPD3749	Approved
0.7487	Intermediate Similarity	NPD7699	Phase 2
0.7487	Intermediate Similarity	NPD7700	Phase 2
0.7485	Intermediate Similarity	NPD230	Phase 1
0.7472	Intermediate Similarity	NPD1247	Approved
0.7448	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD8319	Approved
0.7436	Intermediate Similarity	NPD8320	Phase 1
0.7424	Intermediate Similarity	NPD7874	Approved
0.7424	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6535	Approved
0.7421	Intermediate Similarity	NPD6534	Approved
0.741	Intermediate Similarity	NPD2935	Discontinued
0.741	Intermediate Similarity	NPD1551	Phase 2
0.7409	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD7458	Discontinued
0.7396	Intermediate Similarity	NPD6190	Approved
0.7387	Intermediate Similarity	NPD7801	Approved
0.7385	Intermediate Similarity	NPD7680	Approved
0.7381	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD6674	Discontinued
0.7378	Intermediate Similarity	NPD447	Suspended
0.7368	Intermediate Similarity	NPD2533	Approved
0.7368	Intermediate Similarity	NPD2534	Approved
0.7368	Intermediate Similarity	NPD2532	Approved
0.7344	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7323	Intermediate Similarity	NPD7585	Approved
0.7305	Intermediate Similarity	NPD6100	Approved
0.7305	Intermediate Similarity	NPD6099	Approved
0.7287	Intermediate Similarity	NPD8150	Discontinued
0.7278	Intermediate Similarity	NPD2800	Approved
0.7273	Intermediate Similarity	NPD7583	Approved
0.7267	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD3748	Approved
0.7243	Intermediate Similarity	NPD5953	Discontinued
0.7229	Intermediate Similarity	NPD6651	Approved
0.7228	Intermediate Similarity	NPD7286	Phase 2
0.7209	Intermediate Similarity	NPD7390	Discontinued
0.72	Intermediate Similarity	NPD3226	Approved
0.7196	Intermediate Similarity	NPD8434	Phase 2
0.7188	Intermediate Similarity	NPD6212	Phase 3
0.7188	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD6213	Phase 3
0.7184	Intermediate Similarity	NPD920	Approved
0.7178	Intermediate Similarity	NPD4908	Phase 1
0.7178	Intermediate Similarity	NPD6832	Phase 2
0.717	Intermediate Similarity	NPD1091	Approved
0.7166	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.715	Intermediate Similarity	NPD4363	Phase 3
0.715	Intermediate Similarity	NPD4360	Phase 2
0.7143	Intermediate Similarity	NPD7033	Discontinued
0.7143	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD9494	Approved
0.7095	Intermediate Similarity	NPD5353	Approved
0.7091	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD8127	Discontinued
0.7081	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD6844	Discontinued
0.7076	Intermediate Similarity	NPD1243	Approved
0.7069	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD6842	Approved
0.7068	Intermediate Similarity	NPD6841	Approved
0.7068	Intermediate Similarity	NPD6843	Phase 3
0.7067	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD2344	Approved
0.7059	Intermediate Similarity	NPD2346	Discontinued
0.7055	Intermediate Similarity	NPD2798	Approved
0.7052	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD2799	Discontinued
0.7024	Intermediate Similarity	NPD7930	Approved
0.7022	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD5242	Approved
0.7006	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD1203	Approved
0.6988	Remote Similarity	NPD6798	Discontinued
0.6988	Remote Similarity	NPD2313	Discontinued
0.6985	Remote Similarity	NPD5005	Approved
0.6985	Remote Similarity	NPD5006	Approved
0.6982	Remote Similarity	NPD7097	Phase 1
0.6977	Remote Similarity	NPD1652	Phase 2
0.6973	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6355	Discontinued
0.6964	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD5124	Phase 1
0.6964	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD1610	Phase 2
0.6957	Remote Similarity	NPD5710	Approved
0.6957	Remote Similarity	NPD5711	Approved

Structure

CID79056 OpenBabel06191715412D 43 47 0 0 1 0 0 0 0 0999 V2000 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -5.1962 -3.0000 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 4.3301 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 1 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 0.0000 1.0000 0.0000 C 0 0 2 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 4.3301 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 2 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 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 38 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 18 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 39 1 0 0 0 0 10 1 1 6 0 0 0 10 21 1 0 0 0 0 10 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 31 2 0 0 0 0 16 38 1 0 0 0 0 17 11 1 1 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 9 1 1 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 1 0 0 0 22 24 1 0 0 0 0 22 33 1 6 0 0 0 23 25 1 0 0 0 0 23 34 1 6 0 0 0 24 26 1 0 0 0 0 24 35 1 1 0 0 0 25 27 1 0 0 0 0 25 36 1 6 0 0 0 26 28 1 0 0 0 0 26 37 1 6 0 0 0 27 39 1 1 0 0 0 27 40 1 0 0 0 0 28 41 1 1 0 0 0 28 43 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10621
ChEMBL	CHEMBL449317
ZINC

Physicochemical Properties

Molecular Weight:	610.19
ALogP:	-4.86
MLogP:	2.89
XLogP:	-1.489
# Rotatable Bonds:	17
Polar Surface Area:	234.29
# H-Bond Aceptor:	10
# H-Bond Donor:	8
# Rings:	5
# Heavy Atoms:	43

Download Data

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