NPASS Natural Product

Natural Product: NPC258501

Natural Product ID:	NPC258501
Common Name:	Catalpol
IUPAC Name:	(2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:	Catalpol
Molecular Formula:	C15H22O10
Standard InCHIKey:	LHDWRKICQLTVDL-PZYDOOQISA-N
Standard InCHI:	InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[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	Collection Location	Collection Time	Reference
NPO13309	Buddleja cordobensis	Species	Scrophulariaceae	Eukaryota	Aerial parts	Cerro de La Cruz, Departamento La Capital, San Luis, Argentina	2001-JUN	PMID[15043410]
NPO5598	Caesalpinia brevifolia	Species	Fabaceae	Eukaryota				UNPD*
NPO11625	Markhamia stipulata	Species	Bignoniaceae	Eukaryota				UNPD*
NPO10035	Ficus pantoniana	Species	Moraceae	Eukaryota				UNPD*
NPO13327	Phomopsis leptostromiformis	Species	Valsaceae	Eukaryota				UNPD*
NPO9908	Adenium somalense	Species	Apocynaceae	Eukaryota				UNPD*
NPO15078	Suckleya suckleyana	Species	Chenopodiaceae	Eukaryota				UNPD*
NPO12653	Diacarnus levii	Species	Podospongiidae	Eukaryota				UNPD*
NPO3040	Acanthella carteri	Species	Melastomataceae	Eukaryota				UNPD*
NPO9162	Nicotiana affinis	Species	Solanaceae	Eukaryota				UNPD*
NPO12175	Iostephane heterophylla	Species	Asteraceae	Eukaryota				UNPD*
NPO9254	Scutellaria racemosa	Species	Lamiaceae	Eukaryota				UNPD*
NPO13096	Lecidea kochiana	Species	Lecideaceae	Eukaryota				UNPD*
NPO959	Ligularia vellerea	Species	Asteraceae	Eukaryota				UNPD*
NPO5173	Antidesma pentandrum	Species	Phyllanthaceae	Eukaryota				UNPD*
NPO11397	Cladophora rupestris	Species	Cladophoraceae	Eukaryota				UNPD*
NPO9550	Eritrichium incanum	Species	Boraginaceae	Eukaryota				UNPD*
NPO11491	Vellozia declinans	Species	Velloziaceae	Eukaryota				UNPD*
NPO1455	Aspergillus caelatus	Species	Aspergillaceae	Eukaryota				UNPD*
NPO12418	Myroxylon peruiferum	Species	Fabaceae	Eukaryota				UNPD*
NPO11674	Viburnum lantanoides	Species	Adoxaceae	Eukaryota				UNPD*
NPO3599	Rheum maximowiczii	Species	Polygonaceae	Eukaryota				UNPD*
NPO3093	Phyllanthus tenellus	Species	Phyllanthaceae	Eukaryota				UNPD*
NPO12373	Vinca minor	Species	Apocynaceae	Eukaryota				UNPD*
NPO10553	Heterophyllaea pustulata	Species	Rubiaceae	Eukaryota				UNPD*
NPO1350	Danaus plexippus	Species	Nymphalidae	Eukaryota				UNPD*
NPO5908	Dianella tasmanica	Species	Asphodelaceae	Eukaryota				UNPD*
NPO2471	Axinyssa variabilis	Species	Halichondriidae	Eukaryota				UNPD*
NPO3211	Liatris microcephala	Species	Asteraceae	Eukaryota				UNPD*
NPO6413	Viguiera stenoloba	Species	Asteraceae	Eukaryota				UNPD*
NPO15456	Sideritis soluta	Species	Lamiaceae	Eukaryota				UNPD*
NPO30110	Veronica lavaudiana	Species	Plantaginaceae	Eukaryota				PMID[21568305]
NPO7006	Garcinia subelliptica	Species	Clusiaceae	Eukaryota				UNPD*
NPO2580	Globularia vulgaris	Species	Plantaginaceae	Eukaryota				UNPD*
NPO214	Platycodon grandiflorus	Species	Campanulaceae	Eukaryota				UNPD*
NPO7135	Mollugo spergula	Species	Molluginaceae	Eukaryota				UNPD*
NPO34	Epidendrum mosenii	Species	Orchidaceae	Eukaryota				UNPD*
NPO11946	Cleistanthus gracilis	Species	Phyllanthaceae	Eukaryota				UNPD*
NPO25931	Psammogeton canescens	Species	Apiaceae	Eukaryota				UNPD*
NPO12047	Solanum unguiculatum	Species	Solanaceae	Eukaryota				UNPD*
NPO19265	Metarhizium viride	Species	Clavicipitaceae	Eukaryota				UNPD*
NPO12241	Hypericum reflexum	Species	Hypericaceae	Eukaryota				UNPD*
NPO2576	Eusideroxylon zwageri	Species	Lauraceae	Eukaryota				UNPD*
NPO5805	Chlorociboria aeruginascens	Species	NA	Eukaryota				UNPD*
NPO19124	Guevaria sodiroi	NA	NA	NA				UNPD*
NPO4923	Ononis hircina	Species	Fabaceae	Eukaryota				UNPD*
NPO1790	Plectranthus comosus	Species	Lamiaceae	Eukaryota				UNPD*
NPO13955	Lippia javanica	Species	Verbenaceae	Eukaryota				UNPD*
NPO18170	Aconitum miyabei	Species	Ranunculaceae	Eukaryota				UNPD*
NPO944	Senecio sandersonii	Species	Asteraceae	Eukaryota				UNPD*
NPO10000	Rehmanniae radix praeparata	NA	NA	NA				TCMSP*
NPO3432	Tovomita brasiliensis	Species	Clusiaceae	Eukaryota				UNPD*
NPO14254	Kandelia candel	Species	Rhizophoraceae	Eukaryota				UNPD*
NPO14462	Jasonia tuberosa	Species	Asteraceae	Eukaryota				UNPD*
NPO29552	Picrorhizae rhizoma	NA	NA	NA				TCMSP*
NPO9561	Preussia australis	Species	Sporormiaceae	Eukaryota				UNPD*
NPO14818	Neofusicoccum mangiferae	Species	Botryosphaeriaceae	Eukaryota				UNPD*
NPO10003	Veronica cymbalaria	Species	Plantaginaceae	Eukaryota				UNPD*
NPO29619	Plantaginis semen	NA	NA	NA				TCMSP*
NPO20005	Penstemon barbatus	Species	Plantaginaceae	Eukaryota				PMID[26351040]
NPO12492	Dictyophora indusiata	Species	Phallaceae	Eukaryota				UNPD*
NPO18375	Bauhinia tomentosa	Species	Fabaceae	Eukaryota				UNPD*
NPO29684	Buddlejae flos	NA	NA	NA				TCMSP*
NPO33113	castilleja tenuiflora	Species	Orobanchaceae	Eukaryota				PMID[26351040]
NPO17497	Bohadschia koellikeri	Species	Holothuriidae	Eukaryota				UNPD*
NPO5311	Isertia haenkeana	Species	Rubiaceae	Eukaryota				UNPD*
NPO16850	Eucommia ulmoides	Species	Eucommiaceae	Eukaryota				TM-MC*
NPO3477	Plantago asiatica	Species	Plantaginaceae	Eukaryota				TM-MC*
NPO33328	cresentia alata	Species	NA	NA				PMID[26351040]
NPO14207	Euphorbia neriifolia	Species	Euphorbiaceae	Eukaryota				UNPD*
NPO12526	Veronica turrilliana	Species	Plantaginaceae	Eukaryota				UNPD*
NPO8918	Plantago depressa	Species	Plantaginaceae	Eukaryota				TM-MC*
NPO33356	vitex mollis	Species	Lamiaceae	Eukaryota				PMID[26351040]
NPO18057	Chlorobium phaeobacteroides	Species	Chlorobiaceae	Bacteria				UNPD*
NPO14776	Petrosia weinbergi	Species	Petrosiidae	Eukaryota				UNPD*
NPO8101	Rehmannia glutinosa	Species	Orobanchaceae	Eukaryota				TM-MC*
NPO7648	Geigeria plumosa	Species	Asteraceae	Eukaryota				UNPD*
NPO1882	Genista transcaucasica	Species	Fabaceae	Eukaryota				UNPD*
NPO11342	Sideritis trojana	Species	Lamiaceae	Eukaryota				UNPD*
NPO13951	Phialophora alba	Species	Herpotrichiellaceae	Eukaryota				UNPD*
NPO13466	Atroxima afzeliana	Species	Polygalaceae	Eukaryota				UNPD*
NPO396	Ventilago goughii	Species	Rhamnaceae	Eukaryota				UNPD*
NPO22168	Scutellaria rivularis	Species	Lamiaceae	Eukaryota				UNPD*
NPO10011	Myrsine capitellata	Species	Primulaceae	Eukaryota				UNPD*
NPO3671	Rhodiola coccinea	Species	Crassulaceae	Eukaryota				UNPD*
NPO10092	Hesperocyparis bakeri	Species	Cupressaceae	Eukaryota				UNPD*
NPO1150	Juncus effusus	Species	Juncaceae	Eukaryota				UNPD*
NPO4005	Andrachne rotundifolia	Species	Phyllanthaceae	Eukaryota				UNPD*
NPO13581	Daphnandra repandula	Species	Atherospermataceae	Eukaryota				UNPD*
NPO10102	Pithecellobium albicans	Species	Fabaceae	Eukaryota				UNPD*
NPO11255	Veronica thomsonii	Species	Plantaginaceae	Eukaryota				UNPD*
NPO26737	Solanum mauritianum	Species	Solanaceae	Eukaryota				UNPD*
NPO1314	Goodenia strophiolata	Species	Goodeniaceae	Eukaryota				UNPD*
NPO6864	Lactarius spinosulus	Species	Russulaceae	Eukaryota				UNPD*
NPO4691	Stereocaulon spathuliferum	Species	Stereocaulaceae	Eukaryota				UNPD*
NPO2289	Vicia hirsuta	Species	Fabaceae	Eukaryota				UNPD*
NPO16962	Dipsacus laciniatus	Species	Caprifoliaceae	Eukaryota				UNPD*
NPO12598	Osteospermum fruticosum	Species	Asteraceae	Eukaryota				UNPD*
NPO14065	Artemisia koidzumii	Species	Asteraceae	Eukaryota				UNPD*
NPO7323	Lindera pipericarpa	Species	Tineidae	Eukaryota				UNPD*
NPO12762	Elattostachys apetala	Species	Sapindaceae	Eukaryota				UNPD*
NPO24096	Furcraea macrophylla	Species	Asparagaceae	Eukaryota				UNPD*

Biological Activity

Activity Type	# Activity
GI50	10
IC50	7
Others	19
Potency	1

Activity Type	# Activity
Cell Line	14
Individual Protein	12
Organism	7
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	GI50	>	100000	nM	17178223
NPT1577	Cell Line	SW1573	Homo sapiens	GI50	>	100000	nM	17178223
NPT1183	Cell Line	WiDr	Homo sapiens	GI50	>	100000	nM	17178223
NPT396	Cell Line	T47D	Homo sapiens	GI50	>	100000	nM	17178223
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Activity	=	8.2	day	15043410
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Activity	=	73.3	%	15043410
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Activity	=	-0.01	mg/kg/day	15043410
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Activity	=	0.017	mg/kg/day	15043410
NPT1419	Organism	Tribolium castaneum	Tribolium castaneum	Activity	=	-66.1	%	15043410
NPT4623	Individual Protein	Taq polymerase 1	Thermus aquaticus	IC50	=	47800	nM	15043410
NPT179	Cell Line	A2780	Homo sapiens	GI50	>	100000	nM	20231098
NPT1723	Cell Line	HBL-100	Homo sapiens	GI50	>	100000	nM	20231098
NPT165	Cell Line	HeLa	Homo sapiens	GI50	>	100000	nM	20231098
NPT1577	Cell Line	SW1573	Homo sapiens	GI50	>	100000	nM	20231098
NPT396	Cell Line	T47D	Homo sapiens	GI50	>	100000	nM	20231098
NPT1183	Cell Line	WiDr	Homo sapiens	GI50	>	100000	nM	20231098
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	24.33	%	20518543
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	8.53	%	20518543
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	54.03	%	22137340
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	75.78	%	22137340
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	11.32	%	23062825
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-5.36	%	23062825
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	Inhibition	=	44.2	%	26351040
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	Inhibition	=	47.6	%	26351040
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	Inhibition	=	63.7	%	26351040
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	Inhibition	<=	30	%	26351040
NPT65	Cell Line	HepG2	Homo sapiens	Survival	=	69.1	%	26859776
NPT2	Others	Unspecified		Activity	=	86.1	%	26859776
NPT2	Others	Unspecified		IC50	=	7300	nM	26859776
NPT179	Cell Line	A2780	Homo sapiens	IC50	>	10000	nM	26859776
NPT2	Others	Unspecified		IC50	>	10000	nM	26859776
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	10000	nM	26859776
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	26859776

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 NPC258501 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	127
0.1-0.2	1569
0.2-0.3	5231
0.3-0.4	11779
0.4-0.5	7443
0.5-0.6	3711
0.6-0.7	962
0.7-0.8	53
0.8-0.85	3
0.85-0.9	4
0.9-0.95	4
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9878	High Similarity	NPC148534
0.9759	High Similarity	NPC22918
0.9529	High Similarity	NPC276298
0.939	High Similarity	NPC98276
0.939	High Similarity	NPC259296
0.9167	High Similarity	NPC171484
0.9167	High Similarity	NPC149018
0.8851	High Similarity	NPC50464
0.8652	High Similarity	NPC473150
0.8652	High Similarity	NPC294643
0.8652	High Similarity	NPC274274
0.8427	Intermediate Similarity	NPC93190
0.8387	Intermediate Similarity	NPC470683
0.8387	Intermediate Similarity	NPC470684
0.7865	Intermediate Similarity	NPC136699
0.7865	Intermediate Similarity	NPC220167
0.7708	Intermediate Similarity	NPC284063
0.767	Intermediate Similarity	NPC193741
0.7629	Intermediate Similarity	NPC86843
0.7604	Intermediate Similarity	NPC6765
0.7604	Intermediate Similarity	NPC93869
0.76	Intermediate Similarity	NPC329834
0.7579	Intermediate Similarity	NPC280390
0.7558	Intermediate Similarity	NPC279575
0.7524	Intermediate Similarity	NPC475851
0.7524	Intermediate Similarity	NPC475924
0.75	Intermediate Similarity	NPC170595
0.75	Intermediate Similarity	NPC274588
0.7474	Intermediate Similarity	NPC235051
0.7451	Intermediate Similarity	NPC127235
0.7412	Intermediate Similarity	NPC248427
0.7412	Intermediate Similarity	NPC470659
0.7412	Intermediate Similarity	NPC470660
0.74	Intermediate Similarity	NPC216911
0.74	Intermediate Similarity	NPC476228
0.7379	Intermediate Similarity	NPC197813
0.7379	Intermediate Similarity	NPC80338
0.7379	Intermediate Similarity	NPC148270
0.7347	Intermediate Similarity	NPC170527
0.73	Intermediate Similarity	NPC476320
0.73	Intermediate Similarity	NPC476211
0.7292	Intermediate Similarity	NPC66504
0.7282	Intermediate Similarity	NPC170432
0.7263	Intermediate Similarity	NPC299527
0.7255	Intermediate Similarity	NPC475928
0.7255	Intermediate Similarity	NPC37240
0.7228	Intermediate Similarity	NPC3488
0.7228	Intermediate Similarity	NPC476230
0.7228	Intermediate Similarity	NPC27474
0.7228	Intermediate Similarity	NPC287539
0.7172	Intermediate Similarity	NPC161293
0.7157	Intermediate Similarity	NPC35185
0.7157	Intermediate Similarity	NPC304163
0.7157	Intermediate Similarity	NPC4899
0.7157	Intermediate Similarity	NPC474730
0.7157	Intermediate Similarity	NPC177013
0.7143	Intermediate Similarity	NPC110701
0.7143	Intermediate Similarity	NPC63897
0.7129	Intermediate Similarity	NPC244878
0.7115	Intermediate Similarity	NPC474569
0.71	Intermediate Similarity	NPC76486
0.7087	Intermediate Similarity	NPC329704
0.7059	Intermediate Similarity	NPC20673
0.703	Intermediate Similarity	NPC151093
0.703	Intermediate Similarity	NPC37866
0.7021	Intermediate Similarity	NPC470658
0.7019	Intermediate Similarity	NPC312774
0.6989	Remote Similarity	NPC260852
0.6972	Remote Similarity	NPC287075
0.6964	Remote Similarity	NPC219656
0.6961	Remote Similarity	NPC91497
0.6952	Remote Similarity	NPC26798
0.6939	Remote Similarity	NPC48463
0.6931	Remote Similarity	NPC263674
0.6931	Remote Similarity	NPC261372
0.6931	Remote Similarity	NPC58267
0.6916	Remote Similarity	NPC40440
0.6916	Remote Similarity	NPC42482
0.6907	Remote Similarity	NPC249408
0.6907	Remote Similarity	NPC104129
0.69	Remote Similarity	NPC241407
0.69	Remote Similarity	NPC291709
0.6893	Remote Similarity	NPC4637
0.6893	Remote Similarity	NPC31346
0.6893	Remote Similarity	NPC219038
0.6893	Remote Similarity	NPC98859
0.6887	Remote Similarity	NPC226642
0.6882	Remote Similarity	NPC20072
0.6881	Remote Similarity	NPC19888
0.6875	Remote Similarity	NPC472080
0.6863	Remote Similarity	NPC469919
0.6863	Remote Similarity	NPC469918
0.6863	Remote Similarity	NPC157739
0.6863	Remote Similarity	NPC117066
0.6863	Remote Similarity	NPC158088
0.6863	Remote Similarity	NPC223700
0.6863	Remote Similarity	NPC96399
0.6857	Remote Similarity	NPC474464
0.6857	Remote Similarity	NPC475521
0.6857	Remote Similarity	NPC475365
0.6848	Remote Similarity	NPC100697
0.6842	Remote Similarity	NPC233500
0.6837	Remote Similarity	NPC117596
0.6837	Remote Similarity	NPC197107
0.6837	Remote Similarity	NPC307699
0.6832	Remote Similarity	NPC241911
0.6832	Remote Similarity	NPC472989
0.6832	Remote Similarity	NPC207617
0.6827	Remote Similarity	NPC136816
0.6827	Remote Similarity	NPC106668
0.6827	Remote Similarity	NPC272015
0.6827	Remote Similarity	NPC471599
0.6822	Remote Similarity	NPC7213
0.6804	Remote Similarity	NPC248312
0.6796	Remote Similarity	NPC471247
0.6792	Remote Similarity	NPC242748
0.6792	Remote Similarity	NPC473923
0.6792	Remote Similarity	NPC181845
0.6792	Remote Similarity	NPC474015
0.6792	Remote Similarity	NPC473476
0.6789	Remote Similarity	NPC197231
0.6789	Remote Similarity	NPC477032
0.6789	Remote Similarity	NPC477028
0.6789	Remote Similarity	NPC124677
0.6783	Remote Similarity	NPC196130
0.6768	Remote Similarity	NPC472126
0.6768	Remote Similarity	NPC472125
0.6768	Remote Similarity	NPC472124
0.6765	Remote Similarity	NPC278939
0.6765	Remote Similarity	NPC347923
0.6765	Remote Similarity	NPC243728
0.6765	Remote Similarity	NPC473555
0.6765	Remote Similarity	NPC472290
0.6765	Remote Similarity	NPC153559
0.6765	Remote Similarity	NPC473890
0.6765	Remote Similarity	NPC476057
0.6765	Remote Similarity	NPC471770
0.6762	Remote Similarity	NPC475701
0.6762	Remote Similarity	NPC27687
0.6759	Remote Similarity	NPC472901
0.6759	Remote Similarity	NPC208307
0.675	Remote Similarity	NPC175333
0.6737	Remote Similarity	NPC116613
0.6737	Remote Similarity	NPC474156
0.6733	Remote Similarity	NPC240838
0.6733	Remote Similarity	NPC101051
0.6731	Remote Similarity	NPC47566
0.6731	Remote Similarity	NPC4831
0.6731	Remote Similarity	NPC160734
0.6731	Remote Similarity	NPC88000
0.6731	Remote Similarity	NPC309425
0.6731	Remote Similarity	NPC129372
0.6731	Remote Similarity	NPC472023
0.6731	Remote Similarity	NPC267510
0.6731	Remote Similarity	NPC470168
0.6729	Remote Similarity	NPC283829
0.6729	Remote Similarity	NPC113044
0.6729	Remote Similarity	NPC305423
0.6729	Remote Similarity	NPC161676
0.6729	Remote Similarity	NPC473469
0.6729	Remote Similarity	NPC94272
0.6729	Remote Similarity	NPC230507
0.6729	Remote Similarity	NPC14704
0.6729	Remote Similarity	NPC470432
0.6729	Remote Similarity	NPC33053
0.6727	Remote Similarity	NPC254255
0.6727	Remote Similarity	NPC216595
0.6727	Remote Similarity	NPC308140
0.6727	Remote Similarity	NPC473567
0.6724	Remote Similarity	NPC219804
0.6703	Remote Similarity	NPC188793
0.6701	Remote Similarity	NPC31349
0.67	Remote Similarity	NPC61201
0.67	Remote Similarity	NPC470187
0.6699	Remote Similarity	NPC473307
0.6699	Remote Similarity	NPC124181
0.6699	Remote Similarity	NPC79449
0.6699	Remote Similarity	NPC312325
0.6699	Remote Similarity	NPC274458
0.6699	Remote Similarity	NPC90819
0.6699	Remote Similarity	NPC474957
0.6698	Remote Similarity	NPC470885
0.6698	Remote Similarity	NPC471111
0.6698	Remote Similarity	NPC187400
0.6698	Remote Similarity	NPC221562
0.6667	Remote Similarity	NPC235824
0.6667	Remote Similarity	NPC474297
0.6667	Remote Similarity	NPC476541
0.6667	Remote Similarity	NPC476539
0.6667	Remote Similarity	NPC476538
0.6667	Remote Similarity	NPC200672
0.6667	Remote Similarity	NPC154452
0.6667	Remote Similarity	NPC475634
0.6667	Remote Similarity	NPC472896
0.6667	Remote Similarity	NPC472897
0.6667	Remote Similarity	NPC13171
0.6667	Remote Similarity	NPC295980
0.6667	Remote Similarity	NPC195510
0.6667	Remote Similarity	NPC98696
0.6667	Remote Similarity	NPC476546

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC258501 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	140
0.1-0.2	2613
0.2-0.3	4125
0.3-0.4	1645
0.4-0.5	446
0.5-0.6	174
0.6-0.7	18
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6552	Remote Similarity	NPD7503	Approved
0.6273	Remote Similarity	NPD6412	Phase 2
0.6271	Remote Similarity	NPD8033	Approved
0.6263	Remote Similarity	NPD4249	Approved
0.62	Remote Similarity	NPD4251	Approved
0.62	Remote Similarity	NPD4250	Approved
0.6154	Remote Similarity	NPD7328	Approved
0.6154	Remote Similarity	NPD7327	Approved
0.6102	Remote Similarity	NPD7516	Approved
0.6058	Remote Similarity	NPD8171	Discontinued
0.605	Remote Similarity	NPD8294	Approved
0.605	Remote Similarity	NPD8377	Approved
0.604	Remote Similarity	NPD7524	Approved
0.6	Remote Similarity	NPD8296	Approved
0.6	Remote Similarity	NPD8380	Approved
0.6	Remote Similarity	NPD8378	Approved
0.6	Remote Similarity	NPD8335	Approved
0.6	Remote Similarity	NPD8379	Approved
0.5948	Remote Similarity	NPD8133	Approved
0.59	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD891	Phase 3
0.5854	Remote Similarity	NPD887	Approved
0.5854	Remote Similarity	NPD893	Approved
0.5854	Remote Similarity	NPD888	Phase 3
0.5854	Remote Similarity	NPD890	Clinical (unspecified phase)
0.5854	Remote Similarity	NPD889	Approved
0.5854	Remote Similarity	NPD895	Approved
0.5854	Remote Similarity	NPD894	Approved
0.5854	Remote Similarity	NPD892	Phase 3
0.582	Remote Similarity	NPD6370	Approved
0.5816	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.5806	Remote Similarity	NPD7507	Approved
0.5802	Remote Similarity	NPD905	Approved
0.5802	Remote Similarity	NPD904	Phase 3
0.58	Remote Similarity	NPD6695	Phase 3
0.5789	Remote Similarity	NPD6686	Approved
0.5776	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.5726	Remote Similarity	NPD6053	Discontinued
0.5714	Remote Similarity	NPD6698	Approved
0.5714	Remote Similarity	NPD3168	Discontinued
0.5714	Remote Similarity	NPD7838	Discovery
0.5714	Remote Similarity	NPD46	Approved
0.5684	Remote Similarity	NPD1811	Approved
0.5684	Remote Similarity	NPD1810	Approved
0.5669	Remote Similarity	NPD7319	Approved
0.5657	Remote Similarity	NPD4822	Approved
0.5657	Remote Similarity	NPD4819	Approved
0.5657	Remote Similarity	NPD4821	Approved
0.5657	Remote Similarity	NPD4820	Approved
0.5656	Remote Similarity	NPD6054	Approved
0.5636	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD4268	Approved
0.5612	Remote Similarity	NPD4271	Approved
0.561	Remote Similarity	NPD6015	Approved
0.561	Remote Similarity	NPD8513	Phase 3
0.561	Remote Similarity	NPD6016	Approved

Structure

CID258501 OpenBabel06191716062D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.2514 3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 3.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8108 1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 2.3917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9448 2.3917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6146 1.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 1.7226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9448 3.3917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0787 3.8917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2127 3.3917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4807 2.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2127 2.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6768 2.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 0.0982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8108 3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 3.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 3.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 1.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 1.8917 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 2 22 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 1 1 6 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 3 1 1 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 6 0 0 0 8 12 1 0 0 0 0 8 18 1 1 0 0 0 9 10 1 0 0 0 0 9 19 1 6 0 0 0 10 11 1 0 0 0 0 10 20 1 1 0 0 0 11 14 1 0 0 0 0 11 21 1 6 0 0 0 12 15 1 6 0 0 0 12 25 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 1 0 0 0 14 23 1 0 0 0 0 14 24 1 1 0 0 0 15 4 1 6 0 0 0 15 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	91520
ChEMBL	CHEMBL513223
ZINC

Physicochemical Properties

Molecular Weight:	362.12
ALogP:	-4.3433
MLogP:	2.01
XLogP:	-2.707
# Rotatable Bonds:	10
Polar Surface Area:	161.6
# H-Bond Aceptor:	10
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	25

Download Data

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