NPASS Natural Product

Natural Product: NPC96294

Natural Product ID:	NPC96294
Common Name:	Scopolin
IUPAC Name:	6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Synonyms:	Scopolin
Molecular Formula:	C16H18O9
Standard InCHIKey:	SGTCGCCQZOUMJJ-YMILTQATSA-N
Standard InCHI:	InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[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
NPO8543	Meconopsis horridula	Species	Papaveraceae	Eukaryota		UNPD*
NPO2361	Aconitum brevicalcaratum	Species	Ranunculaceae	Eukaryota		UNPD*
NPO24390	Juniperus rigida	Species	Cupressaceae	Eukaryota		UNPD*
NPO16326	Scopolia parviflora	Species	Solanaceae	Eukaryota		UNPD*
NPO22294	Pteris inaequalis	Species	Pteridaceae	Eukaryota		UNPD*
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota		UNPD*
NPO581	Conyza bonariensis	Species	Asteraceae	Eukaryota		UNPD*
NPO1418	Boletinus paluster	Species	Gyrodontaceae	Eukaryota		UNPD*
NPO29367	Ormosia excelsa	Species	Fabaceae	Eukaryota		UNPD*
NPO477	Lepraria xanthina	Species	Stereocaulaceae	Eukaryota		UNPD*
NPO24623	Xestospongia muta	Species	Petrosiidae	Eukaryota		UNPD*
NPO16564	Euonymus phellomanus	Species	Celastraceae	Eukaryota		UNPD*
NPO9644	Euphorbia resinifera	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO2637	Agave rigidissima	Species	Asparagaceae	Eukaryota		UNPD*
NPO6310	Ruta bracteosa	Species	Rutaceae	Eukaryota		UNPD*
NPO22812	Acacia cambagei	Species	Fabaceae	Eukaryota		UNPD*
NPO893	Helichrysum sutherlandii	Species	Asteraceae	Eukaryota		UNPD*
NPO8401	Pteris setuloso-costulata	Species	Pteridaceae	Eukaryota		UNPD*
NPO6272	Chamaecyparis pisifera	Species	Cupressaceae	Eukaryota		UNPD*
NPO12330	Pseudophryne coriacea	Species	Myobatrachidae	Eukaryota		UNPD*
NPO11072	Geigeria schinzii	Species	Asteraceae	Eukaryota		UNPD*
NPO11530	Heterosigma akashiwo	Species	Chattonellaceae	Eukaryota		UNPD*
NPO28915	Tephrosia barbigera	Species	Geometridae	Eukaryota		UNPD*
NPO13798	Cheilanthes marantae	Species	Pteridaceae	Eukaryota		UNPD*
NPO22927	Xanthoparmelia pokornyi	Species	Parmeliaceae	Eukaryota		UNPD*
NPO6082	Centaurium pulchellum	Species	Gentianaceae	Eukaryota		UNPD*
NPO23810	Streptomyces alboflavus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO15740	Garcinia purpurea	Species	Clusiaceae	Eukaryota		UNPD*
NPO29000	Nephila clavata	Species	Nephilidae	Eukaryota		UNPD*
NPO1355	Urechis caupo	Species	Urechidae	Eukaryota		UNPD*
NPO14222	Schefflera divaricata	Species	Araliaceae	Eukaryota		UNPD*
NPO28627.1	Coptis trifolia subsp. groenlandica	Subspecies	Ranunculaceae	Eukaryota		UNPD*
NPO715	Teucrium pestalozzae	Species	Lamiaceae	Eukaryota		UNPD*
NPO23952	Phlomoides medicinalis	Species	Lamiaceae	Eukaryota		UNPD*
NPO11478	Aniba duckei	Species	Lauraceae	Eukaryota		UNPD*
NPO6520	Myrica multiflora	Species	Myricaceae	Eukaryota		UNPD*
NPO24664	Lecanora hybocarpa	Species	Lecanoraceae	Eukaryota		UNPD*
NPO24541	Trivalvaria macrophylla	Species	Annonaceae	Eukaryota		UNPD*
NPO15449	Echium rubrum	Species	Boraginaceae	Eukaryota		UNPD*
NPO2518	Crinum kirkii	Species	Amaryllidaceae	Eukaryota		UNPD*
NPO6014	Goniothalamus undulatus	Species	Annonaceae	Eukaryota		UNPD*
NPO18684	Calophyllum thwaitesii	Species	Calophyllaceae	Eukaryota		UNPD*
NPO28881	Virola sebifera	Species	Myristicaceae	Eukaryota		UNPD*
NPO28890	Geranium sanguineum	Species	Geraniaceae	Eukaryota		UNPD*
NPO17444	Gleichenia japonica	Species	Gleicheniaceae	Eukaryota		UNPD*
NPO17917	Thamnophis sirtalis	Species	Colubridae	Eukaryota		UNPD*
NPO3576	Bersama swinnyi	Species	Melianthaceae	Eukaryota		UNPD*
NPO16693	Byrsonima crassifolia	Species	Malpighiaceae	Eukaryota		UNPD*
NPO2304	Byssovorax cruenta	Species	Polyangiaceae	Bacteria		UNPD*
NPO15610	Citrus trifolia	Species	Rutaceae	Eukaryota		UNPD*
NPO20318	Acinetobacter baumannii	Species	Moraxellaceae	Bacteria		UNPD*
NPO10276	Physochlaina physaloides	Species	Solanaceae	Eukaryota		UNPD*
NPO8640	Nemuaron humboldtii	Species	Atherospermataceae	Eukaryota		UNPD*
NPO21220	Pulicaria uliginosa	Species	Asteraceae	Eukaryota		UNPD*
NPO29165	Toona febrifuga	Species	Meliaceae	Eukaryota		UNPD*
NPO22818	Acritopappus confertus	Species	Asteraceae	Eukaryota		UNPD*
NPO22711	Athanasia dregeana	Species	Asteraceae	Eukaryota		UNPD*
NPO29700	Peucedani radix	NA	NA	NA		TCMSP*
NPO8911	Aspergillus aculeatus	Species	Aspergillaceae	Eukaryota		UNPD*
NPO3280	Penicillium crustaceum	Species	Aspergillaceae	Eukaryota		UNPD*
NPO22560	Strychnos parvifolia	Species	Loganiaceae	Eukaryota		UNPD*
NPO16888	Sophora davidii	Species	Fabaceae	Eukaryota		UNPD*
NPO19139	Senecio polyodon	Species	Asteraceae	Eukaryota		UNPD*
NPO14049	Fumaria indica	Species	Papaveraceae	Eukaryota		UNPD*
NPO13325	Plantago lanceolata	Species	Plantaginaceae	Eukaryota		UNPD*
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota		TM-MC*
NPO15954	Pyrenula japonica	Species	Pyrenulaceae	Eukaryota		UNPD*
NPO13604	Dermocybe cardinalis	Species	Cortinariaceae	Eukaryota		UNPD*
NPO6377	Cocculus diversifolius	Species	Menispermaceae	Eukaryota		UNPD*
NPO6626	Pteris spinulosa	Species	Pteridaceae	Eukaryota		UNPD*
NPO28835	Gentianella nitida	Species	Gentianaceae	Eukaryota		UNPD*
NPO21822	Berberis crataegina	Species	Berberidaceae	Eukaryota		UNPD*
NPO13692	Leontice kiangnanensis	Species	Berberidaceae	Eukaryota		UNPD*
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota		TM-MC*
NPO19369	Bacillus thuringiensis	Species	Bacillaceae	Bacteria		UNPD*
NPO22871	Aster alpinus	Species	Asteraceae	Eukaryota		UNPD*
NPO11684	Iberis sempervirens	Species	Brassicaceae	Eukaryota		UNPD*
NPO17757	Plectranthus saccatus	Species	Lamiaceae	Eukaryota		UNPD*
NPO11758	Parmelia pokornyi	Species	Parmeliaceae	Eukaryota		UNPD*
NPO16210	Androcymbium palaestinum	Species	Colchicaceae	Eukaryota		UNPD*
NPO7766	Pericopsis schliebenii	Species	Fabaceae	Eukaryota		UNPD*
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota		TM-MC*
NPO14637	Saussurea cordifolia	Species	Asteraceae	Eukaryota		UNPD*
NPO14297	Dioscorea gracillima	Species	Dioscoreaceae	Eukaryota		UNPD*
NPO23353	[polyangium] brachysporum	Species	NA	Bacteria		UNPD*
NPO6776	Trifolium apertum	Species	Fabaceae	Eukaryota		UNPD*
NPO9228.1	Narcissus pseudonarcissus subsp. leonensis	Subspecies	Amaryllidaceae	Eukaryota		UNPD*
NPO11064	Haemanthus toxicarius	Species	Amaryllidaceae	Eukaryota		UNPD*
NPO8103	Lecanora melanophthalma	Species	Lecanoraceae	Eukaryota		UNPD*
NPO17600	Gnathotrichus sulcatus	Species	Curculionidae	Eukaryota		UNPD*
NPO24105	Artemisia iwayomogi	Species	Asteraceae	Eukaryota		TM-MC*
NPO7043	Fuligo candida	Species	Physaraceae	Eukaryota		UNPD*
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota		TM-MC*
NPO9786	Monomeria barbata	Species	Orchidaceae	Eukaryota		UNPD*
NPO21924	Althaea officinalis	Species	Malvaceae	Eukaryota		UNPD*
NPO15583	Tripodanthus acutifolius	Species	Loranthaceae	Eukaryota		UNPD*
NPO20592	Rhodoglossum japonicum	Species	Gigartinaceae	Eukaryota		UNPD*
NPO14559	Acer saccharum	Species	Sapindaceae	Eukaryota	bark	PMID[22032697]
NPO1033	Plectranthus nummularius	Species	Lamiaceae	Eukaryota		UNPD*
NPO11280	Aphanoascus terreus	Species	Onygenaceae	Eukaryota		UNPD*
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota		TM-MC*
NPO619	Ankistrodesmus braunii	Species	Selenastraceae	Eukaryota		UNPD*
NPO6370	Roemeria carica	Species	Papaveraceae	Eukaryota		UNPD*
NPO2084	Acinetobacter calcoaceticus	Species	Moraxellaceae	Bacteria		UNPD*
NPO23025	Roccellaria mollis	Species	Roccellaceae	Eukaryota		UNPD*
NPO8220	Russula sardonia	Species	Russulaceae	Eukaryota		UNPD*
NPO6717	Viburnum awabuki	Species	Adoxaceae	Eukaryota		UNPD*
NPO9141	Epimedium wushanense	Species	Berberidaceae	Eukaryota		UNPD*
NPO9771	Aka coralliphagum	Species	Niphatidae	Eukaryota		UNPD*
NPO3664	Mesembryanthemum anatomicum	Species	Aizoaceae	Eukaryota		UNPD*
NPO22888	Lophiostoma vaginatispora	Species	Lophiostomataceae	Eukaryota		UNPD*
NPO5197	Streptomyces eurythermus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO10729	Lechevalieria aerocolonigenes	Species	Pseudonocardiaceae	Bacteria		UNPD*
NPO1071	Parerythropodium fulvum	NA	NA	NA		UNPD*
NPO29271	Erycibe obtusifolia	Species	Convolvulaceae	Eukaryota		TM-MC*
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota		UNPD*
NPO9375	Medium grandiflorum	NA	NA	NA		UNPD*
NPO22475.1	Brachylaena discolor var. rotundata	Varieties	Asteraceae	Eukaryota		UNPD*
NPO5344	Calodendrum capense	Species	Rutaceae	Eukaryota		UNPD*
NPO13119	Hymenoxys microcephala	Species	Asteraceae	Eukaryota		UNPD*
NPO12034	Dictamnus gymnostylis	Species	Rutaceae	Eukaryota		UNPD*
NPO12329	Erycibe schmidtii	Species	Convolvulaceae	Eukaryota		TM-MC*
NPO7087	Oxera splendida	Species	Lamiaceae	Eukaryota		UNPD*
NPO15164	Jacobaea adonidifolia	Species	Asteraceae	Eukaryota		UNPD*
NPO2444	Limnocitrus littoralis	NA	NA	NA		UNPD*
NPO21101	Felicia amelloides	Species	Asteraceae	Eukaryota		UNPD*
NPO13383	Schumanniophyton magnificum	Species	Rubiaceae	Eukaryota		UNPD*
NPO26304	Hymenocallis littoralis	Species	Amaryllidaceae	Eukaryota		UNPD*
NPO23429	Lycium barbarum	Species	Solanaceae	Eukaryota		TM-MC*
NPO7201	Rhodopila globiformis	Species	Acetobacteraceae	Bacteria		UNPD*
NPO11153	Entada polystachya	Species	Fabaceae	Eukaryota		UNPD*
NPO17117	Diaporthe amygdali	Species	Diaporthaceae	Eukaryota		UNPD*
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota		UNPD*
NPO11884	Macaranga tanarius	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO20288	Polytolypa hystricis	Species	Onygenaceae	Eukaryota		UNPD*
NPO11507	Entada africana	Species	Fabaceae	Eukaryota		UNPD*
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota		TM-MC*
NPO20383	Stenocereus thurberi	Species	Cactaceae	Eukaryota		UNPD*
NPO5319	Ulmus thomasii	Species	Ulmaceae	Eukaryota		UNPD*
NPO29245	Nepeta leucophylla	Species	Lamiaceae	Eukaryota		UNPD*
NPO16049	Cryptocarya pleurosperma	Species	Lauraceae	Eukaryota		UNPD*
NPO149	Heliotropium europaeum	Species	Heliotropiaceae	Eukaryota		UNPD*
NPO21951	Paramignya griffithii	Species	Rutaceae	Eukaryota		UNPD*
NPO8585	Verpa digitaliformis	Species	Morchellaceae	Eukaryota		UNPD*
NPO23577	Wolfiporia cocos	Species	Coriolaceae	Eukaryota		UNPD*
NPO896	Streptomyces kanamyceticus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO11117	Xerula melanotricha	Species	Physalacriaceae	Eukaryota		UNPD*
NPO4082	Ophiarthrum elegans	Species	Ophiocomidae	Eukaryota		UNPD*
NPO4979	Elysia grandifolia	Species	Placobranchidae	Eukaryota		UNPD*
NPO3453	Elaeocarpus fuscoides	Species	Elaeocarpaceae	Eukaryota		UNPD*
NPO23976	Ceanothus intergerrimus	Species	Rhamnaceae	Eukaryota		UNPD*
NPO14865	Vitex limonifolia	Species	Lamiaceae	Eukaryota		UNPD*
NPO4516	Fasciospongia rimosa	Species	Thorectidae	Eukaryota		UNPD*
NPO1607	Croton rhamnifolius	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota		UNPD*
NPO12988	Blainvillea latifolia	Species	Asteraceae	Eukaryota		UNPD*
NPO11166	Sclerodoris tanya	NA	NA	NA		UNPD*
NPO10806	Achillea roseoalba	Species	Asteraceae	Eukaryota		UNPD*
NPO21758	Thiocystis gelatinosa	Species	Chromatiaceae	Bacteria		UNPD*
NPO3936	Malva sylvestris	Species	Malvaceae	Eukaryota		UNPD*
NPO9024	Aralidium pinnatifidum	Species	Torricelliaceae	Eukaryota		UNPD*
NPO29232	Polysiphonia fastigiata	Species	Rhodomelaceae	Eukaryota		UNPD*
NPO20015	Echinocystis lobata	Species	Cucurbitaceae	Eukaryota		UNPD*
NPO17141	Lonchocarpus longistylus	Species	Fabaceae	Eukaryota		UNPD*
NPO186	Chondrosia reniformis	Species	Chondrillidae	Eukaryota		UNPD*
NPO20132	Scutellaria seleriana	Species	Lamiaceae	Eukaryota		UNPD*
NPO10384	Scopolia carniolica	Species	Solanaceae	Eukaryota		TM-MC*
NPO10751	Bothriocline laxa	Species	Asteraceae	Eukaryota		UNPD*
NPO8840	Ptilidium ciliare	Species	Ptilidiaceae	Eukaryota		UNPD*
NPO8584	Schisandra arisanensis	Species	Schisandraceae	Eukaryota		UNPD*
NPO5016	Glossogyne tenuifolia	Species	Asteraceae	Eukaryota		UNPD*
NPO11755	Banisteriopsis caapi	Species	Malpighiaceae	Eukaryota		UNPD*
NPO8269	Isodon nervosus	Species	Lamiaceae	Eukaryota		UNPD*
NPO3890	Scopolia japonica	Species	Solanaceae	Eukaryota		TM-MC*
NPO2505	Pachycereus pringlei	Species	Cactaceae	Eukaryota		UNPD*
NPO2747	Hypericum triquetrifolium	Species	Hypericaceae	Eukaryota		UNPD*
NPO3924	Penicillium alutaceum	Species	Aspergillaceae	Eukaryota		UNPD*
NPO28697	Talaromyces convolutus	Species	Trichocomaceae	Eukaryota		UNPD*
NPO9903	Engelhardia spicata	Species	Juglandaceae	Eukaryota		UNPD*
NPO8404	Isodon xerophilus	Species	Lamiaceae	Eukaryota		UNPD*
NPO14507.1	Quercus ithaburensis subsp. macrolepis	Subspecies	Fagaceae	Eukaryota		UNPD*
NPO16326	Scopolia parviflora	Species	Solanaceae	Eukaryota		TM-MC*
NPO12630	Senecio oxyodontus	Species	Asteraceae	Eukaryota		UNPD*
NPO7060	Ficus ruficaulis	Species	Moraceae	Eukaryota		UNPD*
NPO7935	Strychnos angustiflora	Species	Loganiaceae	Eukaryota		UNPD*
NPO2684	Cortinarius vinosipes	Species	Cortinariaceae	Eukaryota		UNPD*
NPO13494	Prosopis kuntzei	Species	Fabaceae	Eukaryota		UNPD*
NPO9358	Pseuduvaria indochinensis	Species	Annonaceae	Eukaryota		UNPD*
NPO11402	Tithonia rotundifolia	Species	Asteraceae	Eukaryota		UNPD*
NPO18071	Euryops pedunculatus	Species	Asteraceae	Eukaryota		UNPD*
NPO24370	Crassocephalum crepidioides	Species	Asteraceae	Eukaryota		UNPD*
NPO12577	Pinus glauca	Species	Pinaceae	Eukaryota		UNPD*
NPO28941	Pogonopus speciosus	Species	Rubiaceae	Eukaryota		UNPD*
NPO21530	Arnica viscosa	Species	Asteraceae	Eukaryota		UNPD*
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota		UNPD*
NPO1209	Swartzia madagascariensis	Species	Fabaceae	Eukaryota		UNPD*
NPO16711	Baccharis solieri	Species	Asteraceae	Eukaryota		UNPD*
NPO24187	Cardiopetalum calophyllum	NA	NA	NA		UNPD*
NPO351	Cirsium dipsacolepis	Species	Asteraceae	Eukaryota		UNPD*
NPO4253	Viguiera annua	Species	Asteraceae	Eukaryota		UNPD*
NPO5144	Berberis japonica	Species	Berberidaceae	Eukaryota		UNPD*
NPO6974	Solanum racemigerum	Species	Solanaceae	Eukaryota		UNPD*
NPO4360	Hendersonula toruloidea	NA	NA	NA		UNPD*
NPO8820	Lophocereus marginatus	Species	Cactaceae	Eukaryota		UNPD*
NPO3146	Ammodendron conollyi	Species	Fabaceae	Eukaryota		UNPD*
NPO8472	Knightia deplanchei	Species	Proteaceae	Eukaryota		UNPD*
NPO22599	Crataegus pontica	Species	Rosaceae	Eukaryota		UNPD*
NPO15478	Senna sophera	Species	Fabaceae	Eukaryota		UNPD*
NPO3830	Euplotes rariseta	Species	Euplotidae	Eukaryota		UNPD*
NPO21368	Tricholoma batschii	Species	Tricholomataceae	Eukaryota		UNPD*
NPO12026	Papaver radicatum	Species	Papaveraceae	Eukaryota		UNPD*
NPO25481	Lonchocarpus oaxacensis	Species	Fabaceae	Eukaryota		UNPD*
NPO8198	Podocarpus montanus	Species	Podocarpaceae	Eukaryota		UNPD*
NPO5401	Monanchora unguiculata	Species	Crambeidae	Eukaryota		UNPD*
NPO305	Vitex pinnata	Species	Lamiaceae	Eukaryota		UNPD*
NPO29364	Diplolophium buchananii	Species	Apiaceae	Eukaryota		UNPD*
NPO5508	Stevia purpurea	Species	Asteraceae	Eukaryota		UNPD*
NPO6330	Croton caudatus	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO12994	Choriaster granulatus	Species	Oreasteridae	Eukaryota		UNPD*
NPO2476	Lonicera fulvotomentosa	Species	Caprifoliaceae	Eukaryota		UNPD*
NPO4385	Aconitum zuccarini	Species	Ranunculaceae	Eukaryota		UNPD*
NPO28078	Melaleuca decora	Species	Myrtaceae	Eukaryota		UNPD*
NPO276	Miscanthus sacchariflorus	Species	Poaceae	Eukaryota		UNPD*
NPO15057	Isodon gesneroides	Species	Lamiaceae	Eukaryota		UNPD*
NPO14280	Helichrysum angustifolium	Species	Asteraceae	Eukaryota		UNPD*
NPO22650	Helenium quadridentatum	Species	Asteraceae	Eukaryota		UNPD*
NPO11895	Nama johnstonii	Species	Namaceae	Eukaryota		UNPD*
NPO12890	Ophryosporus charua	Species	Asteraceae	Eukaryota		UNPD*
NPO5591	Fucus spiralis	Species	Fucaceae	Eukaryota		UNPD*
NPO1308	Veronica pectinata	Species	Plantaginaceae	Eukaryota		UNPD*
NPO22529	Calceolaria thyrsiflora	Species	Calceolariaceae	Eukaryota		UNPD*
NPO14001	Ceroplastes pseudoceriferus	Species	Coccidae	Eukaryota		UNPD*
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota		UNPD*
NPO15594	Aplidiopsis confluata	NA	NA	NA		UNPD*
NPO5980	Eria subsessilis	Species	Orchidaceae	Eukaryota		UNPD*
NPO15167	Eichhornia crassipes	Species	Pontederiaceae	Eukaryota		UNPD*
NPO1727	Clusia nemorosa	Species	Clusiaceae	Eukaryota		UNPD*
NPO21582	Manihot esculenta	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO14310	Tecoma heptaphylla	Species	Bignoniaceae	Eukaryota		UNPD*
NPO7097	Rhynchosporium orthosporum	Species	NA	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	4
Ki	6
Others	8

Activity Type	# Activity
Cell Line	4
Individual Protein	7
Organism	2
Others	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Inhibition	=	30.1	%	15566295
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	3.18		15566295
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	300	%	15566295
NPT2	Others	Unspecified		Inhibition	=	75.65	%	8988605
NPT2	Others	Unspecified		Inhibition	=	55	%	8988605
NPT2	Others	Unspecified		IC50	=	77000	nM	8988605
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	<	5	ug/ml	22032697
NPT492	Cell Line	Caco-2	Homo sapiens	IC50	<	5	ug/ml	22032697
NPT2	Others	Unspecified		IC50	<	5	ug/ml	22032697
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Ki	=	9110	nM	22892213
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	8720	nM	22892213
NPT3101	Individual Protein	Carbonic anhydrase XIII	Homo sapiens	Ki	=	8430	nM	22892213
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	5930	nM	22892213
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	780	nM	22892213
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	148.6	%	23510022
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	126.7	%	23510022
NPT2	Others	Unspecified		Activity	=	0.4	equiv	23510022
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	>	100000	nM	22892213

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 NPC96294 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	249
0.1-0.2	1134
0.2-0.3	2867
0.3-0.4	6564
0.4-0.5	6309
0.5-0.6	3275
0.6-0.7	4533
0.7-0.8	4748
0.8-0.85	973
0.85-0.9	188
0.9-0.95	41
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9859	High Similarity	NPC114740
0.979	High Similarity	NPC213197
0.965	High Similarity	NPC212670
0.965	High Similarity	NPC313334
0.965	High Similarity	NPC206264
0.9648	High Similarity	NPC52740
0.958	High Similarity	NPC93924
0.951	High Similarity	NPC41844
0.9459	High Similarity	NPC284810
0.9452	High Similarity	NPC476352
0.9452	High Similarity	NPC215060
0.9375	High Similarity	NPC15577
0.9371	High Similarity	NPC476450
0.9362	High Similarity	NPC300611
0.932	High Similarity	NPC470264
0.931	High Similarity	NPC478237
0.9257	High Similarity	NPC150442
0.9231	High Similarity	NPC138212
0.922	High Similarity	NPC43500
0.922	High Similarity	NPC164148
0.9214	High Similarity	NPC103409
0.9189	High Similarity	NPC176186
0.9189	High Similarity	NPC53587
0.9189	High Similarity	NPC169404
0.9184	High Similarity	NPC21184
0.9184	High Similarity	NPC294522
0.9184	High Similarity	NPC205727
0.9184	High Similarity	NPC120426
0.9172	High Similarity	NPC205361
0.9172	High Similarity	NPC199928
0.9155	High Similarity	NPC210478
0.9116	High Similarity	NPC30688
0.9116	High Similarity	NPC106138
0.9116	High Similarity	NPC176903
0.9103	High Similarity	NPC85624
0.9091	High Similarity	NPC215512
0.9091	High Similarity	NPC476442
0.9078	High Similarity	NPC37468
0.9078	High Similarity	NPC104167
0.9071	High Similarity	NPC309953
0.9048	High Similarity	NPC476348
0.9048	High Similarity	NPC187398
0.9034	High Similarity	NPC232228
0.9034	High Similarity	NPC292443
0.9028	High Similarity	NPC145319
0.9014	High Similarity	NPC20796
0.9	High Similarity	NPC241341
0.9	High Similarity	NPC36437
0.9	High Similarity	NPC233018
0.898	High Similarity	NPC87950
0.898	High Similarity	NPC296377
0.898	High Similarity	NPC471764
0.898	High Similarity	NPC476347
0.8966	High Similarity	NPC252169
0.8966	High Similarity	NPC478239
0.8951	High Similarity	NPC100389
0.8951	High Similarity	NPC13067
0.8933	High Similarity	NPC163598
0.8933	High Similarity	NPC264875
0.8933	High Similarity	NPC120774
0.8929	High Similarity	NPC137669
0.8929	High Similarity	NPC162093
0.8919	High Similarity	NPC169510
0.8904	High Similarity	NPC297342
0.8897	High Similarity	NPC475084
0.8897	High Similarity	NPC157816
0.8889	High Similarity	NPC202700
0.8881	High Similarity	NPC95162
0.8881	High Similarity	NPC20511
0.8881	High Similarity	NPC139548
0.8881	High Similarity	NPC76336
0.8881	High Similarity	NPC52086
0.8881	High Similarity	NPC148835
0.8873	High Similarity	NPC240915
0.8873	High Similarity	NPC470236
0.8873	High Similarity	NPC55040
0.8873	High Similarity	NPC185778
0.8865	High Similarity	NPC69513
0.8865	High Similarity	NPC215833
0.8865	High Similarity	NPC49074
0.8851	High Similarity	NPC227902
0.8844	High Similarity	NPC226722
0.8828	High Similarity	NPC186406
0.8828	High Similarity	NPC279851
0.8828	High Similarity	NPC472520
0.8811	High Similarity	NPC126682
0.8811	High Similarity	NPC157554
0.8811	High Similarity	NPC82271
0.8811	High Similarity	NPC164857
0.8811	High Similarity	NPC186418
0.8808	High Similarity	NPC302610
0.8803	High Similarity	NPC251981
0.8803	High Similarity	NPC7163
0.8803	High Similarity	NPC13745
0.8803	High Similarity	NPC48863
0.8794	High Similarity	NPC299144
0.8794	High Similarity	NPC319969
0.8792	High Similarity	NPC175976
0.8786	High Similarity	NPC19242
0.8786	High Similarity	NPC240722
0.8786	High Similarity	NPC244799
0.8767	High Similarity	NPC140502
0.875	High Similarity	NPC124149
0.875	High Similarity	NPC246893
0.8741	High Similarity	NPC73071
0.8733	High Similarity	NPC90896
0.8733	High Similarity	NPC283839
0.8718	High Similarity	NPC472859
0.8718	High Similarity	NPC25389
0.8718	High Similarity	NPC311803
0.8716	High Similarity	NPC475096
0.8714	High Similarity	NPC295970
0.8714	High Similarity	NPC27239
0.8714	High Similarity	NPC123127
0.871	High Similarity	NPC173726
0.871	High Similarity	NPC241600
0.8707	High Similarity	NPC91492
0.8707	High Similarity	NPC7439
0.8707	High Similarity	NPC34245
0.8707	High Similarity	NPC256555
0.8707	High Similarity	NPC110067
0.8696	High Similarity	NPC163165
0.869	High Similarity	NPC212770
0.869	High Similarity	NPC270256
0.869	High Similarity	NPC226005
0.869	High Similarity	NPC98777
0.8681	High Similarity	NPC286843
0.8681	High Similarity	NPC166180
0.8671	High Similarity	NPC474600
0.8671	High Similarity	NPC92830
0.8658	High Similarity	NPC125755
0.8658	High Similarity	NPC476865
0.8658	High Similarity	NPC190714
0.8658	High Similarity	NPC99515
0.8654	High Similarity	NPC119125
0.8654	High Similarity	NPC166277
0.8652	High Similarity	NPC80600
0.8652	High Similarity	NPC472024
0.8649	High Similarity	NPC471763
0.8643	High Similarity	NPC302378
0.8642	High Similarity	NPC84482
0.8642	High Similarity	NPC169645
0.8639	High Similarity	NPC469559
0.8639	High Similarity	NPC189115
0.863	High Similarity	NPC312881
0.8621	High Similarity	NPC232246
0.8621	High Similarity	NPC153818
0.8621	High Similarity	NPC59324
0.8621	High Similarity	NPC65530
0.8611	High Similarity	NPC224941
0.8611	High Similarity	NPC234865
0.8611	High Similarity	NPC311430
0.8609	High Similarity	NPC111785
0.8601	High Similarity	NPC469449
0.8601	High Similarity	NPC132895
0.8601	High Similarity	NPC26673
0.86	High Similarity	NPC231149
0.8599	High Similarity	NPC217950
0.8592	High Similarity	NPC29734
0.8592	High Similarity	NPC9912
0.8591	High Similarity	NPC476868
0.8591	High Similarity	NPC161700
0.8591	High Similarity	NPC34927
0.8591	High Similarity	NPC476869
0.8591	High Similarity	NPC100998
0.8591	High Similarity	NPC476866
0.8591	High Similarity	NPC252292
0.8591	High Similarity	NPC34587
0.8591	High Similarity	NPC277867
0.8591	High Similarity	NPC476864
0.8591	High Similarity	NPC138915
0.8591	High Similarity	NPC476382
0.859	High Similarity	NPC287872
0.859	High Similarity	NPC74319
0.859	High Similarity	NPC160780
0.859	High Similarity	NPC289811
0.8582	High Similarity	NPC248355
0.8582	High Similarity	NPC166040
0.8582	High Similarity	NPC270849
0.8582	High Similarity	NPC26653
0.8581	High Similarity	NPC236419
0.8571	High Similarity	NPC8712
0.8571	High Similarity	NPC195357
0.8571	High Similarity	NPC469661
0.8571	High Similarity	NPC152771
0.8571	High Similarity	NPC287286
0.8562	High Similarity	NPC135345
0.8562	High Similarity	NPC472611
0.8562	High Similarity	NPC289967
0.8562	High Similarity	NPC279573
0.8562	High Similarity	NPC472612
0.8553	High Similarity	NPC238140
0.8552	High Similarity	NPC471719
0.8552	High Similarity	NPC203230
0.8552	High Similarity	NPC188380
0.8552	High Similarity	NPC242028
0.8552	High Similarity	NPC224543
0.8552	High Similarity	NPC78746
0.8552	High Similarity	NPC26954
0.8552	High Similarity	NPC38099

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC96294 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	825
0.2-0.3	1851
0.3-0.4	2810
0.4-0.5	1756
0.5-0.6	1046
0.6-0.7	484
0.7-0.8	118
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.965	High Similarity	NPD1653	Approved
0.8303	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD1652	Phase 2
0.8188	Intermediate Similarity	NPD7266	Discontinued
0.8171	Intermediate Similarity	NPD7054	Approved
0.8121	Intermediate Similarity	NPD7472	Approved
0.811	Intermediate Similarity	NPD3818	Discontinued
0.8027	Intermediate Similarity	NPD1613	Approved
0.8027	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD1091	Approved
0.8012	Intermediate Similarity	NPD7074	Phase 3
0.7976	Intermediate Similarity	NPD7808	Phase 3
0.7964	Intermediate Similarity	NPD6797	Phase 2
0.7952	Intermediate Similarity	NPD5844	Phase 1
0.795	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD3817	Phase 2
0.7917	Intermediate Similarity	NPD7251	Discontinued
0.7914	Intermediate Similarity	NPD7199	Phase 2
0.7888	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD5124	Phase 1
0.7823	Intermediate Similarity	NPD3027	Phase 3
0.7812	Intermediate Similarity	NPD37	Approved
0.7778	Intermediate Similarity	NPD4967	Phase 2
0.7778	Intermediate Similarity	NPD4966	Approved
0.7778	Intermediate Similarity	NPD4965	Approved
0.7764	Intermediate Similarity	NPD2801	Approved
0.7762	Intermediate Similarity	NPD422	Phase 1
0.7755	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD6674	Discontinued
0.7716	Intermediate Similarity	NPD5402	Approved
0.7711	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD6559	Discontinued
0.7702	Intermediate Similarity	NPD1934	Approved
0.7687	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD6234	Discontinued
0.7679	Intermediate Similarity	NPD7228	Approved
0.7661	Intermediate Similarity	NPD7549	Discontinued
0.761	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD6166	Phase 2
0.756	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD6842	Approved
0.7543	Intermediate Similarity	NPD6841	Approved
0.7543	Intermediate Similarity	NPD6843	Phase 3
0.7529	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD7240	Approved
0.745	Intermediate Similarity	NPD3018	Phase 2
0.7448	Intermediate Similarity	NPD3496	Discontinued
0.7442	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD1465	Phase 2
0.7439	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD8455	Phase 2
0.7438	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD5494	Approved
0.7421	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD7075	Discontinued
0.7405	Intermediate Similarity	NPD6190	Approved
0.7397	Intermediate Similarity	NPD3705	Approved
0.7391	Intermediate Similarity	NPD5403	Approved
0.7386	Intermediate Similarity	NPD1933	Approved
0.7386	Intermediate Similarity	NPD447	Suspended
0.7378	Intermediate Similarity	NPD6801	Discontinued
0.7375	Intermediate Similarity	NPD5401	Approved
0.7362	Intermediate Similarity	NPD4380	Phase 2
0.7349	Intermediate Similarity	NPD3882	Suspended
0.7333	Intermediate Similarity	NPD7819	Suspended
0.7312	Intermediate Similarity	NPD1511	Approved
0.7312	Intermediate Similarity	NPD6799	Approved
0.731	Intermediate Similarity	NPD1357	Approved
0.7297	Intermediate Similarity	NPD2983	Phase 2
0.7297	Intermediate Similarity	NPD2982	Phase 2
0.7285	Intermediate Similarity	NPD4908	Phase 1
0.7278	Intermediate Similarity	NPD8127	Discontinued
0.7273	Intermediate Similarity	NPD230	Phase 1
0.7267	Intermediate Similarity	NPD3751	Discontinued
0.7255	Intermediate Similarity	NPD6233	Phase 2
0.7241	Intermediate Similarity	NPD1548	Phase 1
0.7235	Intermediate Similarity	NPD3787	Discontinued
0.7233	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD2981	Phase 2
0.7222	Intermediate Similarity	NPD1512	Approved
0.7219	Intermediate Similarity	NPD2861	Phase 2
0.719	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD7097	Phase 1
0.7171	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD1610	Phase 2
0.716	Intermediate Similarity	NPD919	Approved
0.7135	Intermediate Similarity	NPD6232	Discontinued
0.7134	Intermediate Similarity	NPD3686	Approved
0.7134	Intermediate Similarity	NPD3687	Approved
0.7133	Intermediate Similarity	NPD3225	Approved
0.7127	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD3750	Approved
0.7125	Intermediate Similarity	NPD4628	Phase 3
0.7117	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7411	Suspended
0.7107	Intermediate Similarity	NPD2424	Discontinued
0.7101	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4060	Phase 1
0.7089	Intermediate Similarity	NPD2796	Approved
0.7083	Intermediate Similarity	NPD5353	Approved
0.7078	Intermediate Similarity	NPD6798	Discontinued
0.7078	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1358	Approved
0.7071	Intermediate Similarity	NPD290	Approved
0.7067	Intermediate Similarity	NPD4749	Approved
0.7063	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD5536	Phase 2
0.7051	Intermediate Similarity	NPD4340	Discontinued
0.7048	Intermediate Similarity	NPD6599	Discontinued
0.7044	Intermediate Similarity	NPD5762	Approved
0.7044	Intermediate Similarity	NPD5763	Approved
0.7037	Intermediate Similarity	NPD5058	Phase 3
0.7027	Intermediate Similarity	NPD1778	Approved
0.7025	Intermediate Similarity	NPD3748	Approved
0.7022	Intermediate Similarity	NPD8313	Approved
0.7022	Intermediate Similarity	NPD8312	Approved
0.7018	Intermediate Similarity	NPD5677	Discontinued
0.7011	Intermediate Similarity	NPD7473	Discontinued
0.7	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1549	Phase 2
0.6994	Remote Similarity	NPD4357	Discontinued
0.6981	Remote Similarity	NPD1551	Phase 2
0.6981	Remote Similarity	NPD2935	Discontinued
0.6977	Remote Similarity	NPD1247	Approved
0.6974	Remote Similarity	NPD2797	Approved
0.6968	Remote Similarity	NPD1296	Phase 2
0.6951	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD7843	Approved
0.6943	Remote Similarity	NPD6355	Discontinued
0.6937	Remote Similarity	NPD3540	Phase 1
0.6937	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD9697	Approved
0.6918	Remote Similarity	NPD7033	Discontinued
0.6918	Remote Similarity	NPD7157	Approved
0.6918	Remote Similarity	NPD6671	Approved
0.6914	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4110	Phase 3
0.6911	Remote Similarity	NPD7583	Approved
0.6908	Remote Similarity	NPD8651	Approved
0.6905	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD4625	Phase 3
0.6903	Remote Similarity	NPD7095	Approved
0.6901	Remote Similarity	NPD2684	Approved
0.6899	Remote Similarity	NPD6653	Approved
0.6898	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD3134	Approved
0.6879	Remote Similarity	NPD4140	Approved
0.6875	Remote Similarity	NPD7585	Approved
0.6875	Remote Similarity	NPD228	Approved
0.6875	Remote Similarity	NPD3539	Phase 1
0.6859	Remote Similarity	NPD3268	Approved
0.6855	Remote Similarity	NPD4536	Approved
0.6855	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD4538	Approved
0.6852	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD5691	Approved
0.6845	Remote Similarity	NPD4678	Approved
0.6845	Remote Similarity	NPD4675	Approved
0.6842	Remote Similarity	NPD7768	Phase 2
0.6842	Remote Similarity	NPD7680	Approved
0.6839	Remote Similarity	NPD6832	Phase 2
0.6835	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD1375	Discontinued
0.6828	Remote Similarity	NPD5535	Approved
0.6816	Remote Similarity	NPD7038	Approved
0.6816	Remote Similarity	NPD7039	Approved
0.6813	Remote Similarity	NPD1510	Phase 2
0.681	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.68	Remote Similarity	NPD4626	Approved
0.6791	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD1774	Approved
0.6788	Remote Similarity	NPD5297	Approved
0.6786	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD2415	Discontinued
0.6784	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD5283	Phase 1
0.6776	Remote Similarity	NPD9717	Approved
0.677	Remote Similarity	NPD6032	Approved
0.6769	Remote Similarity	NPD7783	Phase 2
0.6769	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD2677	Approved
0.6768	Remote Similarity	NPD2219	Phase 1
0.6766	Remote Similarity	NPD920	Approved
0.6761	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD7435	Discontinued
0.6752	Remote Similarity	NPD7985	Registered
0.675	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7410	Clinical (unspecified phase)

Structure

CID96294 OpenBabel06191715432D 25 27 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 3.4641 0.0000 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 2.5981 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 -0.8660 -0.5000 0.0000 C 0 0 2 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 -1.7321 -0.0000 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 -0.8660 1.5000 0.0000 C 0 0 2 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 -1.7321 -2.0000 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 -2.5981 -0.5000 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 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 0.8660 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 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 11 6 1 6 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 1 0 0 0 14 15 1 0 0 0 0 14 20 1 6 0 0 0 15 16 1 0 0 0 0 15 21 1 1 0 0 0 16 24 1 6 0 0 0 16 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	439514
ChEMBL	CHEMBL225024
ZINC

Physicochemical Properties

Molecular Weight:	354.10
ALogP:	-1.989
MLogP:	2.23
XLogP:	-0.02
# Rotatable Bonds:	9
Polar Surface Area:	134.91
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	25

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