NPASS Natural Product

Natural Product: NPC303422

Natural Product ID:	NPC303422
Common Name:	Piceid
IUPAC Name:	(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:	(E)-Piceid; (E)-Polydatin; Piceid; Trans-Piceid
Molecular Formula:	C20H22O8
Standard InCHIKey:	HSTZMXCBWJGKHG-CUYWLFDKSA-N
Standard InCHI:	InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)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
NPO9996	Garcinia quaesita	Species	Clusiaceae	Eukaryota		UNPD*
NPO9406	Cotula filicula	Species	Asteraceae	Eukaryota		UNPD*
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota		UNPD*
NPO16089	Dumortiera hirsuta	Species	Dumortieraceae	Eukaryota		UNPD*
NPO29609	Polygoni cuspidati rhizoma et radix	NA	NA	NA		TCMSP*
NPO947	Rauvolfia vomitoria	Species	Apocynaceae	Eukaryota		UNPD*
NPO17702	Astragalus sempervirens	Species	Fabaceae	Eukaryota		UNPD*
NPO12252	Psychotria stachyoides	Species	Rubiaceae	Eukaryota		UNPD*
NPO14104	Dendriopoterium menendezii	Species	Rosaceae	Eukaryota		UNPD*
NPO29449	Boehmeria nivea	Species	Urticaceae	Eukaryota		TM-MC*
NPO17786	Marrubium anisodon	Species	Lamiaceae	Eukaryota		UNPD*
NPO15803	Artemisia assoana	Species	Asteraceae	Eukaryota		UNPD*
NPO23676	Fleroya rubrostipulata	Species	Rubiaceae	Eukaryota		UNPD*
NPO17169	Adiantum lunulatum	Species	Pteridaceae	Eukaryota		UNPD*
NPO22796	Cyperus rotundus	Species	Cyperaceae	Eukaryota		TM-MC*
NPO10417	Ipomoea digitata	Species	Convolvulaceae	Eukaryota		UNPD*
NPO13642	Pastinaca sativa	Species	Apiaceae	Eukaryota		UNPD*
NPO21164	Veratrum dahuricum	Species	Melanthiaceae	Eukaryota		UNPD*
NPO4897	Veratrum grandiflorum	Species	Melanthiaceae	Eukaryota		UNPD*
NPO13879	Humulus lupulus	Species	Cannabaceae	Eukaryota		TM-MC*
NPO2198	Rivularia firma	Species	Rivulariaceae	Bacteria		UNPD*
NPO22526	Justicia secunda	Species	Acanthaceae	Eukaryota		UNPD*
NPO14304	Physalis alkekengi	Species	Solanaceae	Eukaryota		UNPD*
NPO8386	Enceliopsis argophylla	Species	Asteraceae	Eukaryota		UNPD*
NPO2906	Leptactina senegambica	Species	Rubiaceae	Eukaryota		UNPD*
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota		TM-MC*
NPO32936	calligonum leucocladum	Species	Polygonaceae	Eukaryota		PMID[15217293]
NPO13334	Senecio toluccanus	Species	Asteraceae	Eukaryota		UNPD*
NPO3214	Lavandula vera	Species	Lamiaceae	Eukaryota		UNPD*
NPO9804	Cinnamosma macrocarpa	Species	Canellaceae	Eukaryota		UNPD*
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota		TM-MC*
NPO33047	lysidice brevicalyx wei	Species	NA	Eukaryota	Barks	PMID[18847246]
NPO17865	Amathia pinnata	Species	Vesiculariidae	Eukaryota		UNPD*
NPO12477	Dodonaea viscosa	Species	Sapindaceae	Eukaryota		UNPD*
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota		TM-MC*
NPO26194	Shorea roxburghii	Species	Dipterocarpaceae	Eukaryota	Barks	PMID[22209731]
NPO5650	Eupatorium glutinosum	Species	Asteraceae	Eukaryota		UNPD*
NPO11736	Bulla striata	Species	Bullidae	Eukaryota		UNPD*
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota		TM-MC*
NPO17094	Sinularia depressa	Species	Alcyoniidae	Eukaryota		UNPD*
NPO6522	Polyalthia evecta	Species	Annonaceae	Eukaryota		UNPD*
NPO16493	Nasutitermes ephratae	Species	Termitoidae	Eukaryota		UNPD*
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota		TM-MC*
NPO18859	Carica pennata	Species	Caricaceae	Eukaryota		UNPD*
NPO15227	Helipterum roseum	Species	Asteraceae	Eukaryota		UNPD*
NPO19969	Dermocybe canaria	Species	Cortinariaceae	Eukaryota		UNPD*
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota		TCMID*
NPO17544	Acacia adunca	Species	Fabaceae	Eukaryota		UNPD*
NPO15640	Sideritis chamaedryfolia	Species	Lamiaceae	Eukaryota		UNPD*
NPO14697	Ustilago esculenta	Species	Ustilaginaceae	Eukaryota		UNPD*
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota		TCMID*
NPO11749	Eria mollis	Species	Orchidaceae	Eukaryota		UNPD*
NPO14520	Bassia muricata	Species	Chenopodiaceae	Eukaryota		UNPD*
NPO17472	Drechslera avenae	Species	Pleosporaceae	Eukaryota		UNPD*
NPO16369	Lepisorus ussuriensis	Species	Polypodiaceae	Eukaryota		UNPD*
NPO16731	Phoebe pittieri	Species	Lauraceae	Eukaryota		UNPD*
NPO28219	Euphorbia peplus	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO14685	Swertia franchetiana	Species	Gentianaceae	Eukaryota		UNPD*
NPO12703	Eucalyptus melliodora	Species	Myrtaceae	Eukaryota		UNPD*
NPO16857	Hypericum laricifolium	Species	Hypericaceae	Eukaryota		UNPD*
NPO2631	Aster sedifolius	Species	Asteraceae	Eukaryota		UNPD*
NPO20715	Astragalus cibarius	Species	Fabaceae	Eukaryota		UNPD*
NPO10989	Annona cornifolia	Species	Annonaceae	Eukaryota		UNPD*
NPO17942	Wikstroemia retusa	Species	Thymelaeaceae	Eukaryota		UNPD*
NPO10688	Flacourtia jangomas	Species	Salicaceae	Eukaryota		UNPD*
NPO6160	Vaccinium oxycoccos	Species	Ericaceae	Eukaryota		UNPD*
NPO15063	Leathesia nana	Species	Chordariaceae	Eukaryota		UNPD*
NPO21918	Aconitum heterophylloides	Species	Ranunculaceae	Eukaryota		UNPD*
NPO98	Leucosceptrum canum	Species	Lamiaceae	Eukaryota		UNPD*
NPO14439	Marasmius oreades	Species	Marasmiaceae	Eukaryota		UNPD*
NPO4345	Caulocystis cephalornithos	Species	Sargassaceae	Eukaryota		UNPD*
NPO624	Isaria fumosorosea	Species	Cordycipitaceae	Eukaryota		UNPD*
NPO15552	Anacystis montana	NA	NA	NA		UNPD*
NPO14859	Bishovia boliviensis	NA	NA	NA		UNPD*
NPO15297	Aconitum seravschanicum	Species	Ranunculaceae	Eukaryota		UNPD*
NPO2507	Rumex maritimus	Species	Polygonaceae	Eukaryota		UNPD*
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota		UNPD*
NPO14412	Aphyllocladus denticulatus	Species	Asteraceae	Eukaryota		UNPD*
NPO6881	Caragana aurantiaca	Species	Fabaceae	Eukaryota		UNPD*
NPO28310	Phacelocarpus labillardieri	Species	Phacelocarpaceae	Eukaryota		UNPD*
NPO13847	Streptomyces avermitilis	Species	Streptomycetaceae	Bacteria		UNPD*
NPO11580	Onobrychis arenaria	Species	Fabaceae	Eukaryota		UNPD*
NPO18022	Naucleopsis ternstroemiiflora	Species	Moraceae	Eukaryota		UNPD*
NPO11917	Asterospicularia laurae	Species	Xeniidae	Eukaryota		UNPD*
NPO11641	Solanum laxum	Species	Solanaceae	Eukaryota		UNPD*
NPO17242	Laurencia spectabilis	Species	Rhodomelaceae	Eukaryota		UNPD*
NPO9516	Gnetum latifolium	Species	Gnetaceae	Eukaryota		UNPD*
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota		UNPD*
NPO15659	Zanthoxylum tetraspermum	Species	Rutaceae	Eukaryota		UNPD*
NPO10915	Heliotropium hirsutum	Species	Heliotropiaceae	Eukaryota		UNPD*
NPO3964	Calostephane divaricata	Species	Asteraceae	Eukaryota		UNPD*
NPO7562	Premna odorata	Species	Lamiaceae	Eukaryota		UNPD*
NPO17400	Peltostigma guatemalense	Species	Rutaceae	Eukaryota		UNPD*
NPO25661	Vatica rassak	Species	Dipterocarpaceae	Eukaryota		UNPD*
NPO986	Rattus rattus	Species	Muridae	Eukaryota		UNPD*
NPO14217	Adansonia grandidieri	Species	Malvaceae	Eukaryota		UNPD*
NPO28129	Reticulitermes virginicus	Species	Termitoidae	Eukaryota		UNPD*
NPO23882	Cremastosperma microcarpum	Species	Annonaceae	Eukaryota		UNPD*
NPO7819.1	Epichloe festucae var. lolii	Varieties	Clavicipitaceae	Eukaryota		UNPD*
NPO13523	Neobalanocarpus heimii	Species	Dipterocarpaceae	Eukaryota		UNPD*
NPO28982	Calliandra confusa	Species	Fabaceae	Eukaryota		UNPD*
NPO13407	Goniothalamus malayanus	Species	Annonaceae	Eukaryota		UNPD*
NPO15467	Hedysarum connatum	Species	Fabaceae	Eukaryota		UNPD*
NPO12079	Dysoxylum cumingianum	Species	Meliaceae	Eukaryota		UNPD*
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota		TCM_Taiwan*
NPO1782	Piper caninum	Species	Piperaceae	Eukaryota		UNPD*
NPO9448	Dictyopteris australis	Species	Dictyotaceae	Eukaryota		UNPD*
NPO21724	Sabina sargentii	NA	NA	NA		UNPD*
NPO28024	Rheum palmatum	Species	Polygonaceae	Eukaryota		TCM_Taiwan*
NPO27974	Swertia leduci	Species	Gentianaceae	Eukaryota		UNPD*
NPO4181	Pseudoalteromonas luteoviolacea	Species	Pseudoalteromonadaceae	Bacteria		UNPD*
NPO16590	Cytophaga hutchinsoni	Species	Cytophagaceae	Bacteria		UNPD*
NPO30121	Picea glehnll	Species	Pinaceae	Eukaryota		TCM_Taiwan*
NPO28114	Peltophorum adnatum	Species	Fabaceae	Eukaryota		UNPD*
NPO17633	Viguiera incana	Species	Asteraceae	Eukaryota		UNPD*
NPO13716	Aconitum tasiromontanum	Species	Ranunculaceae	Eukaryota		UNPD*
NPO11202	Maytenus imbricata	Species	Celastraceae	Eukaryota		UNPD*
NPO31520	Polygonum multiflorum	Species	Polygonaceae	Eukaryota		TCM_Taiwan*
NPO17130	Hylotelephium telephium	Species	Crassulaceae	Eukaryota		UNPD*
NPO14014	Eriocheir sinensis	Species	Varunidae	Eukaryota		UNPD*
NPO8506	Cotyledon secunda	Species	Crassulaceae	Eukaryota		UNPD*
NPO14395	Lysimachia mauritiana	Species	Primulaceae	Eukaryota		UNPD*
NPO7632	Rheum tanguticum	Species	Polygonaceae	Eukaryota		TCM_Taiwan*
NPO11538	Salvia syriaca	Species	Lamiaceae	Eukaryota		UNPD*
NPO21542	Vernonia menthaefolia	Species	Asteraceae	Eukaryota		UNPD*
NPO4325	Blastochloris viridis	Species	Hyphomicrobiaceae	Bacteria		UNPD*
NPO16611	Alstonia spathulata	Species	Apocynaceae	Eukaryota		UNPD*
NPO9752	Miliusa velutina	Species	Annonaceae	Eukaryota		UNPD*
NPO13421	Sphaerella laricina	NA	NA	NA		UNPD*
NPO21036	Celaenodendron mexicanum	Species	NA	NA		UNPD*
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota		UNPD*
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota		UNPD*
NPO13403	Gadus morhua callarias	Species	Gadidae	Eukaryota		UNPD*
NPO13237	Teucrium yemense	Species	Lamiaceae	Eukaryota		UNPD*
NPO1501	Senecio subdentatus	Species	Asteraceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
EC50	2
GI50	53
IC50	15
Others	16
Potency	10

Activity Type	# Activity
Cell Line	54
Individual Protein	14
Organism	10
Others	16
Uncleic Acid	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	200000	nM	14698182
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	13500	nM	15501064
NPT2	Others	Unspecified		EC50	=	4700	nM	17049256
NPT1	Others	Radical scavenging activity		IC50	=	198000	nM	9599270
NPT2	Others	Unspecified		IC50	=	19100	nM	9599270
NPT2	Others	Unspecified		Ratio	=	0.54		15217293
NPT2	Others	Unspecified		IC50	=	200	ug/ml	8277318
NPT2	Others	Unspecified		IC50	=	32.55	ug	9392877
NPT2	Others	Unspecified		IC50	=	49.27	ug	9392877
NPT2	Others	Unspecified		IC50	=	57.21	ug	9392877
NPT2	Others	Unspecified		IC50	=	84.9	ug	9392877
NPT2	Others	Unspecified		Activity	=	29	%	18847246
NPT2	Others	Unspecified		Activity	=	100	%	18847246
NPT2	Others	Unspecified		Inhibition	=	62	%	20452207
NPT2	Others	Unspecified		EC50	=	6000	nM	20452207
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	7700	nM	PubChem BioAssay data set
NPT536	Uncleic Acid	microRNA 21	Homo sapiens	Potency	=	4645.1	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT60	Individual Protein	Lysosomal alpha-glucosidase	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT4	Individual Protein	Large T antigen	Simian virus 40	IC50		11180	nM	PubChem BioAssay data set
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency		19011.5	nM	PubChem BioAssay data set
NPT671	Individual Protein	Acidic alpha-glucosidase	Rattus norvegicus	IC50	>	400000	nM	22209731
NPT671	Individual Protein	Acidic alpha-glucosidase	Rattus norvegicus	Inhibition	=	38.2	%	22209731
NPT462	Individual Protein	Sucrase-isomaltase	Rattus norvegicus	IC50	>	400000	nM	22209731
NPT462	Individual Protein	Sucrase-isomaltase	Rattus norvegicus	Inhibition	=	48	%	22209731
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	=	100000	nM	22209731
NPT368	Cell Line	SN12C	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT953	Organism	Diplodia seriata	Diplodia seriata	GI	=	24	%	23145924
NPT952	Organism	Lasiodiplodia theobromae	Lasiodiplodia theobromae	GI	=	24	%	23145924
NPT1318	Organism	Diplodia mutila	Diplodia mutila	GI	=	24	%	23145924
NPT1319	Organism	Neofusicoccum luteum	Neofusicoccum luteum	GI	=	14	%	23145924
NPT1320	Organism	Neofusicoccum parvum	Neofusicoccum parvum	GI	=	14	%	23145924
NPT950	Organism	Botryosphaeria dothidea	Botryosphaeria dothidea	GI	=	14	%	23145924
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		35481.3	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 NPC303422 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	268
0.1-0.2	1200
0.2-0.3	2963
0.3-0.4	7436
0.4-0.5	5575
0.5-0.6	3181
0.6-0.7	4793
0.7-0.8	4308
0.8-0.85	873
0.85-0.9	225
0.9-0.95	45
0.95-1	22

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC85799
1.0	High Similarity	NPC26080
1.0	High Similarity	NPC165686
0.9921	High Similarity	NPC115022
0.9921	High Similarity	NPC294166
0.992	High Similarity	NPC121376
0.9843	High Similarity	NPC130496
0.9843	High Similarity	NPC188555
0.9766	High Similarity	NPC238243
0.976	High Similarity	NPC218003
0.969	High Similarity	NPC242028
0.969	High Similarity	NPC3293
0.969	High Similarity	NPC40664
0.969	High Similarity	NPC197723
0.969	High Similarity	NPC203230
0.969	High Similarity	NPC165482
0.969	High Similarity	NPC138350
0.9615	High Similarity	NPC124149
0.9615	High Similarity	NPC65530
0.9615	High Similarity	NPC59324
0.9542	High Similarity	NPC212770
0.9542	High Similarity	NPC98777
0.9398	High Similarity	NPC273932
0.9398	High Similarity	NPC257095
0.9398	High Similarity	NPC469661
0.9398	High Similarity	NPC89686
0.9398	High Similarity	NPC210192
0.9328	High Similarity	NPC475084
0.9328	High Similarity	NPC469559
0.9328	High Similarity	NPC189115
0.9308	High Similarity	NPC49074
0.9302	High Similarity	NPC475067
0.9286	High Similarity	NPC12308
0.9259	High Similarity	NPC473044
0.9259	High Similarity	NPC252169
0.9242	High Similarity	NPC164857
0.9231	High Similarity	NPC162093
0.9191	High Similarity	NPC138227
0.9191	High Similarity	NPC168579
0.9191	High Similarity	NPC25292
0.9191	High Similarity	NPC469313
0.9191	High Similarity	NPC473045
0.9191	High Similarity	NPC76176
0.9173	High Similarity	NPC87777
0.9173	High Similarity	NPC262328
0.9173	High Similarity	NPC134260
0.9167	High Similarity	NPC470236
0.916	High Similarity	NPC132895
0.9124	High Similarity	NPC475096
0.9118	High Similarity	NPC37793
0.9091	High Similarity	NPC13745
0.9091	High Similarity	NPC48863
0.9091	High Similarity	NPC251981
0.9084	High Similarity	NPC299144
0.9077	High Similarity	NPC262606
0.9058	High Similarity	NPC125755
0.9058	High Similarity	NPC190714
0.9058	High Similarity	NPC99515
0.9044	High Similarity	NPC472353
0.903	High Similarity	NPC470413
0.903	High Similarity	NPC138738
0.9023	High Similarity	NPC185778
0.9015	High Similarity	NPC69513
0.9015	High Similarity	NPC215833
0.9008	High Similarity	NPC469698
0.9008	High Similarity	NPC473412
0.9	High Similarity	NPC248355
0.8993	High Similarity	NPC39657
0.8993	High Similarity	NPC15538
0.8993	High Similarity	NPC473480
0.8993	High Similarity	NPC227902
0.8986	High Similarity	NPC161700
0.8986	High Similarity	NPC277867
0.8955	High Similarity	NPC25695
0.8955	High Similarity	NPC172818
0.8947	High Similarity	NPC170694
0.8947	High Similarity	NPC107478
0.8947	High Similarity	NPC187194
0.8947	High Similarity	NPC476411
0.8939	High Similarity	NPC470270
0.8929	High Similarity	NPC478237
0.8929	High Similarity	NPC280945
0.8929	High Similarity	NPC175976
0.8923	High Similarity	NPC302378
0.8923	High Similarity	NPC40377
0.8905	High Similarity	NPC139976
0.8905	High Similarity	NPC84207
0.8905	High Similarity	NPC49542
0.8905	High Similarity	NPC5262
0.8905	High Similarity	NPC230718
0.8905	High Similarity	NPC5253
0.8905	High Similarity	NPC145319
0.8905	High Similarity	NPC472714
0.8905	High Similarity	NPC128337
0.8897	High Similarity	NPC106944
0.8889	High Similarity	NPC198734
0.8889	High Similarity	NPC195196
0.8889	High Similarity	NPC469412
0.8889	High Similarity	NPC269242
0.8881	High Similarity	NPC79957
0.8865	High Similarity	NPC55158
0.8865	High Similarity	NPC286235
0.8865	High Similarity	NPC106138
0.8865	High Similarity	NPC51328
0.8864	High Similarity	NPC9912
0.8855	High Similarity	NPC166040
0.8855	High Similarity	NPC307110
0.8832	High Similarity	NPC108674
0.8832	High Similarity	NPC186406
0.8824	High Similarity	NPC292487
0.8815	High Similarity	NPC199459
0.8815	High Similarity	NPC166180
0.8815	High Similarity	NPC177035
0.8815	High Similarity	NPC104167
0.8815	High Similarity	NPC52277
0.881	High Similarity	NPC469708
0.881	High Similarity	NPC60589
0.8806	High Similarity	NPC87696
0.8797	High Similarity	NPC7903
0.8797	High Similarity	NPC160991
0.8797	High Similarity	NPC184447
0.8797	High Similarity	NPC16208
0.8797	High Similarity	NPC35932
0.8794	High Similarity	NPC130449
0.8794	High Similarity	NPC248132
0.8788	High Similarity	NPC472024
0.8788	High Similarity	NPC80600
0.8777	High Similarity	NPC472713
0.8777	High Similarity	NPC472712
0.8777	High Similarity	NPC187774
0.8777	High Similarity	NPC292443
0.8777	High Similarity	NPC225445
0.8777	High Similarity	NPC118385
0.8777	High Similarity	NPC473046
0.8768	High Similarity	NPC157816
0.876	High Similarity	NPC287429
0.8759	High Similarity	NPC210478
0.8741	High Similarity	NPC61946
0.8741	High Similarity	NPC164787
0.8741	High Similarity	NPC473621
0.8731	High Similarity	NPC25821
0.8731	High Similarity	NPC215037
0.8722	High Similarity	NPC30043
0.8722	High Similarity	NPC166168
0.8722	High Similarity	NPC65942
0.8722	High Similarity	NPC469613
0.8722	High Similarity	NPC472597
0.8722	High Similarity	NPC248307
0.8722	High Similarity	NPC103799
0.8722	High Similarity	NPC469625
0.8714	High Similarity	NPC226722
0.8712	High Similarity	NPC190629
0.8712	High Similarity	NPC3439
0.8712	High Similarity	NPC222004
0.8712	High Similarity	NPC97326
0.8712	High Similarity	NPC210623
0.8712	High Similarity	NPC470258
0.8712	High Similarity	NPC285339
0.8712	High Similarity	NPC270849
0.8712	High Similarity	NPC273295
0.8712	High Similarity	NPC226788
0.8712	High Similarity	NPC26653
0.8712	High Similarity	NPC218856
0.8712	High Similarity	NPC202582
0.8705	High Similarity	NPC185307
0.8705	High Similarity	NPC46092
0.8705	High Similarity	NPC116922
0.8705	High Similarity	NPC81638
0.8705	High Similarity	NPC478239
0.8705	High Similarity	NPC470950
0.8692	High Similarity	NPC167571
0.8692	High Similarity	NPC207179
0.8692	High Similarity	NPC278552
0.8681	High Similarity	NPC169404
0.8681	High Similarity	NPC59692
0.8681	High Similarity	NPC53587
0.8681	High Similarity	NPC233467
0.8681	High Similarity	NPC21902
0.8681	High Similarity	NPC176186
0.8676	High Similarity	NPC16435
0.8676	High Similarity	NPC269091
0.8676	High Similarity	NPC306441
0.8676	High Similarity	NPC302701
0.8672	High Similarity	NPC226712
0.8671	High Similarity	NPC472710
0.8671	High Similarity	NPC472709
0.8667	High Similarity	NPC310854
0.8667	High Similarity	NPC35731
0.8662	High Similarity	NPC270751
0.8662	High Similarity	NPC93924
0.8657	High Similarity	NPC185604
0.8657	High Similarity	NPC78770
0.8657	High Similarity	NPC252833
0.8657	High Similarity	NPC261619
0.8657	High Similarity	NPC201587
0.8657	High Similarity	NPC219876
0.8657	High Similarity	NPC61477
0.8657	High Similarity	NPC470752
0.8657	High Similarity	NPC126029
0.8657	High Similarity	NPC15658

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC303422 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	260
0.1-0.2	865
0.2-0.3	1684
0.3-0.4	2808
0.4-0.5	1805
0.5-0.6	983
0.6-0.7	617
0.7-0.8	127
0.8-0.85	9
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8672	High Similarity	NPD1091	Approved
0.8657	High Similarity	NPD1612	Clinical (unspecified phase)
0.8657	High Similarity	NPD1613	Approved
0.8472	Intermediate Similarity	NPD1653	Approved
0.8433	Intermediate Similarity	NPD3027	Phase 3
0.8358	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8284	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8146	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8106	Intermediate Similarity	NPD1610	Phase 2
0.8088	Intermediate Similarity	NPD4908	Phase 1
0.8077	Intermediate Similarity	NPD1548	Phase 1
0.8028	Intermediate Similarity	NPD7266	Discontinued
0.7971	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7911	Intermediate Similarity	NPD7054	Approved
0.7883	Intermediate Similarity	NPD2861	Phase 2
0.7862	Intermediate Similarity	NPD7074	Phase 3
0.7862	Intermediate Similarity	NPD7472	Approved
0.7848	Intermediate Similarity	NPD3818	Discontinued
0.7812	Intermediate Similarity	NPD6797	Phase 2
0.7764	Intermediate Similarity	NPD6559	Discontinued
0.7764	Intermediate Similarity	NPD7251	Discontinued
0.7755	Intermediate Similarity	NPD5058	Phase 3
0.7721	Intermediate Similarity	NPD2983	Phase 2
0.7721	Intermediate Similarity	NPD2982	Phase 2
0.7716	Intermediate Similarity	NPD7808	Phase 3
0.7716	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD6674	Discontinued
0.7647	Intermediate Similarity	NPD37	Approved
0.7647	Intermediate Similarity	NPD2981	Phase 2
0.7643	Intermediate Similarity	NPD4625	Phase 3
0.7628	Intermediate Similarity	NPD6234	Discontinued
0.7625	Intermediate Similarity	NPD7228	Approved
0.7613	Intermediate Similarity	NPD4965	Approved
0.7613	Intermediate Similarity	NPD4967	Phase 2
0.7613	Intermediate Similarity	NPD4966	Approved
0.7613	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7612	Intermediate Similarity	NPD1357	Approved
0.7597	Intermediate Similarity	NPD8455	Phase 2
0.7591	Intermediate Similarity	NPD4749	Approved
0.7589	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD4538	Approved
0.7569	Intermediate Similarity	NPD4536	Approved
0.7569	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD1652	Phase 2
0.7532	Intermediate Similarity	NPD1934	Approved
0.7532	Intermediate Similarity	NPD7199	Phase 2
0.7517	Intermediate Similarity	NPD5588	Approved
0.7517	Intermediate Similarity	NPD5960	Phase 3
0.7516	Intermediate Similarity	NPD4380	Phase 2
0.75	Intermediate Similarity	NPD3018	Phase 2
0.7484	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD7843	Approved
0.7465	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7445	Intermediate Similarity	NPD3705	Approved
0.7444	Intermediate Similarity	NPD7157	Approved
0.7442	Intermediate Similarity	NPD2684	Approved
0.744	Intermediate Similarity	NPD1242	Phase 1
0.7422	Intermediate Similarity	NPD968	Approved
0.7391	Intermediate Similarity	NPD6166	Phase 2
0.7391	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD3787	Discontinued
0.7364	Intermediate Similarity	NPD290	Approved
0.7361	Intermediate Similarity	NPD4060	Phase 1
0.7342	Intermediate Similarity	NPD7075	Discontinued
0.7329	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD5402	Approved
0.7319	Intermediate Similarity	NPD422	Phase 1
0.731	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD5124	Phase 1
0.7299	Intermediate Similarity	NPD6516	Phase 2
0.7299	Intermediate Similarity	NPD5846	Approved
0.7297	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD6233	Phase 2
0.7261	Intermediate Similarity	NPD2801	Approved
0.7248	Intermediate Similarity	NPD1549	Phase 2
0.7237	Intermediate Similarity	NPD1511	Approved
0.7237	Intermediate Similarity	NPD7213	Phase 3
0.7237	Intermediate Similarity	NPD7212	Phase 2
0.7229	Intermediate Similarity	NPD7240	Approved
0.7219	Intermediate Similarity	NPD6190	Approved
0.7215	Intermediate Similarity	NPD3817	Phase 2
0.7214	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD7097	Phase 1
0.7208	Intermediate Similarity	NPD5403	Approved
0.7195	Intermediate Similarity	NPD3751	Discontinued
0.7192	Intermediate Similarity	NPD4340	Discontinued
0.719	Intermediate Similarity	NPD7447	Phase 1
0.7185	Intermediate Similarity	NPD6671	Approved
0.7183	Intermediate Similarity	NPD6584	Phase 3
0.7179	Intermediate Similarity	NPD4675	Approved
0.7179	Intermediate Similarity	NPD4678	Approved
0.7174	Intermediate Similarity	NPD5126	Approved
0.7174	Intermediate Similarity	NPD5125	Phase 3
0.7169	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD8651	Approved
0.7162	Intermediate Similarity	NPD4108	Discontinued
0.7153	Intermediate Similarity	NPD7095	Approved
0.7152	Intermediate Similarity	NPD4628	Phase 3
0.7152	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2231	Phase 2
0.7143	Intermediate Similarity	NPD1512	Approved
0.7143	Intermediate Similarity	NPD2235	Phase 2
0.7143	Intermediate Similarity	NPD228	Approved
0.7126	Intermediate Similarity	NPD7685	Pre-registration
0.7125	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD6798	Discontinued
0.7097	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6801	Discontinued
0.7078	Intermediate Similarity	NPD5401	Approved
0.7078	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD5735	Approved
0.7063	Intermediate Similarity	NPD3882	Suspended
0.7063	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD5844	Phase 1
0.7044	Intermediate Similarity	NPD2978	Approved
0.7044	Intermediate Similarity	NPD2977	Approved
0.7044	Intermediate Similarity	NPD7819	Suspended
0.7041	Intermediate Similarity	NPD8312	Approved
0.7041	Intermediate Similarity	NPD8313	Approved
0.7039	Intermediate Similarity	NPD3892	Phase 2
0.7039	Intermediate Similarity	NPD3750	Approved
0.7039	Intermediate Similarity	NPD4535	Phase 3
0.7037	Intermediate Similarity	NPD5283	Phase 1
0.7027	Intermediate Similarity	NPD6653	Approved
0.7025	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD6799	Approved
0.7007	Intermediate Similarity	NPD1558	Phase 1
0.7	Intermediate Similarity	NPD6099	Approved
0.7	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1551	Phase 2
0.7	Intermediate Similarity	NPD6100	Approved
0.7	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD2677	Approved
0.6972	Remote Similarity	NPD6582	Phase 2
0.6972	Remote Similarity	NPD6583	Phase 3
0.6972	Remote Similarity	NPD3685	Discontinued
0.6963	Remote Similarity	NPD5535	Approved
0.6959	Remote Similarity	NPD6355	Discontinued
0.6954	Remote Similarity	NPD3540	Phase 1
0.6954	Remote Similarity	NPD5763	Approved
0.6954	Remote Similarity	NPD5762	Approved
0.6939	Remote Similarity	NPD4062	Phase 3
0.6937	Remote Similarity	NPD1465	Phase 2
0.6933	Remote Similarity	NPD1510	Phase 2
0.6933	Remote Similarity	NPD7033	Discontinued
0.6928	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3225	Approved
0.6918	Remote Similarity	NPD7411	Suspended
0.6918	Remote Similarity	NPD3180	Approved
0.6918	Remote Similarity	NPD3179	Approved
0.6908	Remote Similarity	NPD2424	Discontinued
0.6906	Remote Similarity	NPD1182	Approved
0.6903	Remote Similarity	NPD4357	Discontinued
0.6899	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD3620	Phase 2
0.6892	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD5837	Clinical (unspecified phase)
0.6892	Remote Similarity	NPD2238	Phase 2
0.6892	Remote Similarity	NPD4140	Approved
0.689	Remote Similarity	NPD6959	Discontinued
0.6887	Remote Similarity	NPD2796	Approved
0.6887	Remote Similarity	NPD3454	Phase 3
0.6887	Remote Similarity	NPD3539	Phase 1
0.6883	Remote Similarity	NPD5307	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD6842	Approved
0.6879	Remote Similarity	NPD3496	Discontinued
0.6879	Remote Similarity	NPD6841	Approved
0.6879	Remote Similarity	NPD6843	Phase 3
0.6863	Remote Similarity	NPD3060	Approved
0.6859	Remote Similarity	NPD4123	Phase 3
0.6859	Remote Similarity	NPD3536	Discontinued
0.6857	Remote Similarity	NPD5585	Approved
0.6857	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD291	Approved
0.6846	Remote Similarity	NPD230	Phase 1
0.6842	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD1375	Discontinued
0.6842	Remote Similarity	NPD1358	Approved
0.6835	Remote Similarity	NPD5536	Phase 2
0.6831	Remote Similarity	NPD1535	Discovery
0.6818	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6816	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD1778	Approved
0.68	Remote Similarity	NPD3052	Approved
0.68	Remote Similarity	NPD3054	Approved
0.68	Remote Similarity	NPD9365	Approved
0.6792	Remote Similarity	NPD4005	Discontinued
0.6786	Remote Similarity	NPD1894	Discontinued
0.6783	Remote Similarity	NPD1608	Approved
0.6783	Remote Similarity	NPD1481	Phase 2
0.6776	Remote Similarity	NPD6032	Approved
0.677	Remote Similarity	NPD3382	Approved

Structure

CID303422 OpenBabel06191716112D 28 30 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 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 1.7321 0.0000 0.0000 C 0 0 0 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 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 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 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 0.0000 2.0000 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 -0.8660 0.5000 0.0000 C 0 0 2 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 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 1 2 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 27 1 0 0 0 0 16 10 1 1 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 6 0 0 0 18 19 1 0 0 0 0 18 25 1 1 0 0 0 19 20 1 0 0 0 0 19 26 1 6 0 0 0 20 27 1 1 0 0 0 20 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281718
ChEMBL	CHEMBL142652
ZINC

Physicochemical Properties

Molecular Weight:	390.13
ALogP:	-2.66
MLogP:	2.78
XLogP:	2.328
# Rotatable Bonds:	11
Polar Surface Area:	139.84
# H-Bond Aceptor:	5
# H-Bond Donor:	6
# Rings:	3
# Heavy Atoms:	28

Download Data

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Structure MOL file
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