NPASS Natural Product

Natural Product: NPC266045

Natural Product ID:	NPC266045
Common Name:	3,4-Dihydroxyphenylethyl Beta-D-Glucopyranoside
IUPAC Name:	(2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms:
Molecular Formula:	C14H20O8
Standard InCHIKey:	PQQITYGQJLPDFC-RKQHYHRCSA-N
Standard InCHI:	InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Reference
NPO20649	Rhizopogon pumilionus	Species	Rhizopogonaceae	Eukaryota			UNPD*
NPO6987	Tolypothrix byssoidea	Species	Tolypothrichaceae	Bacteria			UNPD*
NPO10544	Centaurea napifolia	Species	Asteraceae	Eukaryota			UNPD*
NPO11437	Alluaudia ascendens	Species	Didiereaceae	Eukaryota			UNPD*
NPO5445	Euonymus nanus	Species	Celastraceae	Eukaryota			UNPD*
NPO10196	Echinocereus blanckii	Species	Cactaceae	Eukaryota			UNPD*
NPO201	Gmelina arborea	Species	Lamiaceae	Eukaryota			UNPD*
NPO6710	Sinapis nigra	Species	Brassicaceae	Eukaryota			UNPD*
NPO4489	Achillea serbica	Species	Asteraceae	Eukaryota			UNPD*
NPO11012	Knema attenuata	Species	Myristicaceae	Eukaryota			UNPD*
NPO8231	Jaspis digonoxea	Species	Ancorinidae	Eukaryota			UNPD*
NPO11822	Antitrogus consanguineus	Species	Scarabaeidae	Eukaryota			UNPD*
NPO12173	Zantedeschia aethiopica	Species	Araceae	Eukaryota			UNPD*
NPO4214	Centaurea collina	Species	Asteraceae	Eukaryota			UNPD*
NPO23838	Kitasatospora kifunensis	Species	Streptomycetaceae	Bacteria			UNPD*
NPO4669	Hydnocarpus octandra	Species	Achariaceae	Eukaryota			UNPD*
NPO18105	Fructus ligustri lucidi	NA	NA	NA			TCMSP*
NPO19361	Herba meconpsis integrifoliae	NA	NA	NA			TCMID*
NPO4853	Carduus crispus	Species	Asteraceae	Eukaryota			TCMID*
NPO2994	Hornschuchia citriodora	Species	Annonaceae	Eukaryota			UNPD*
NPO11189	Anabaena sphaerica	Species	Nostocaceae	Bacteria			UNPD*
NPO19548	Lepisorus contortus	Species	Polypodiaceae	Eukaryota	Whole Plants	Gongshan County, Yunnan, China	PMID[21261296]
NPO16259	Syringa reticulata	Species	Oleaceae	Eukaryota			PMID[21955940]
NPO10826	Rabdosia weisiensis	Species	Lamiaceae	Eukaryota			UNPD*
NPO8024	Diplopteraster multipes	Species	Pterasteridae	Eukaryota			UNPD*
NPO228	Physostigma venenosum	Species	Fabaceae	Eukaryota			UNPD*
NPO5788	Millingtonia hortensis	Species	Bignoniaceae	Eukaryota			UNPD*
NPO14460	Berberis aquifolium	Species	Berberidaceae	Eukaryota			UNPD*
NPO12173	Zantedeschia aethiopica	Species	Araceae	Eukaryota			DOI[10.1016/S0031-9422(98)00092-2]
NPO19548	Lepisorus contortus	Species	Polypodiaceae	Eukaryota	Whole Plants		PMID[21261296]
NPO30241	Picrorhiza scrophulariiflora	Species	Plantaginaceae	Eukaryota	Root		PMID[15706916]
NPO8719	Fusarium vasinfectum	Species	Nectriaceae	Eukaryota			UNPD*

Biological Activity

Activity Type	# Activity
EC50	2

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		EC50	=	4970	nM	21955940
NPT1	Others	Radical scavenging activity		EC50	=	32960	nM	21955940

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 NPC266045 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	212
0.1-0.2	1021
0.2-0.3	2440
0.3-0.4	6663
0.4-0.5	6814
0.5-0.6	4937
0.6-0.7	5841
0.7-0.8	2471
0.8-0.85	369
0.85-0.9	101
0.9-0.95	15
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9661	High Similarity	NPC90318
0.95	High Similarity	NPC108659
0.95	High Similarity	NPC231607
0.95	High Similarity	NPC79715
0.95	High Similarity	NPC264900
0.9421	High Similarity	NPC148982
0.9417	High Similarity	NPC94179
0.9344	High Similarity	NPC184092
0.9298	High Similarity	NPC157338
0.9194	High Similarity	NPC65942
0.9194	High Similarity	NPC248307
0.9138	High Similarity	NPC148055
0.912	High Similarity	NPC254275
0.9106	High Similarity	NPC232880
0.9068	High Similarity	NPC477803
0.9032	High Similarity	NPC307110
0.9032	High Similarity	NPC477293
0.9032	High Similarity	NPC229784
0.9032	High Similarity	NPC477294
0.9024	High Similarity	NPC476873
0.8992	High Similarity	NPC469702
0.8992	High Similarity	NPC282409
0.8976	High Similarity	NPC35731
0.8976	High Similarity	NPC886
0.8976	High Similarity	NPC470881
0.8976	High Similarity	NPC287597
0.8976	High Similarity	NPC34293
0.8974	High Similarity	NPC175771
0.8966	High Similarity	NPC313193
0.8917	High Similarity	NPC201402
0.8917	High Similarity	NPC476445
0.8917	High Similarity	NPC469704
0.8917	High Similarity	NPC476448
0.8917	High Similarity	NPC469703
0.8917	High Similarity	NPC469548
0.8917	High Similarity	NPC160854
0.8906	High Similarity	NPC123988
0.8898	High Similarity	NPC6836
0.8889	High Similarity	NPC219677
0.888	High Similarity	NPC166040
0.8843	High Similarity	NPC469686
0.8843	High Similarity	NPC55608
0.8837	High Similarity	NPC199459
0.8837	High Similarity	NPC52277
0.8837	High Similarity	NPC177035
0.8828	High Similarity	NPC107478
0.8819	High Similarity	NPC252833
0.8819	High Similarity	NPC473924
0.8819	High Similarity	NPC473285
0.8819	High Similarity	NPC470270
0.881	High Similarity	NPC472024
0.881	High Similarity	NPC80600
0.877	High Similarity	NPC471067
0.8769	High Similarity	NPC310252
0.8769	High Similarity	NPC304152
0.8769	High Similarity	NPC84789
0.8769	High Similarity	NPC302583
0.8769	High Similarity	NPC78363
0.8769	High Similarity	NPC100558
0.8769	High Similarity	NPC260425
0.8769	High Similarity	NPC470413
0.8769	High Similarity	NPC138738
0.876	High Similarity	NPC180171
0.876	High Similarity	NPC103398
0.876	High Similarity	NPC158325
0.875	High Similarity	NPC254398
0.875	High Similarity	NPC132895
0.874	High Similarity	NPC166168
0.874	High Similarity	NPC9912
0.873	High Similarity	NPC26653
0.873	High Similarity	NPC248355
0.873	High Similarity	NPC270849
0.8702	High Similarity	NPC476383
0.8702	High Similarity	NPC472350
0.8702	High Similarity	NPC68092
0.8702	High Similarity	NPC89105
0.8702	High Similarity	NPC321638
0.8702	High Similarity	NPC328273
0.8702	High Similarity	NPC321184
0.8702	High Similarity	NPC81515
0.8702	High Similarity	NPC197316
0.8702	High Similarity	NPC64141
0.8702	High Similarity	NPC171134
0.8702	High Similarity	NPC205195
0.8699	High Similarity	NPC232454
0.8699	High Similarity	NPC178449
0.8699	High Similarity	NPC470907
0.8682	High Similarity	NPC471883
0.8651	High Similarity	NPC302378
0.8636	High Similarity	NPC106944
0.8626	High Similarity	NPC476376
0.8615	High Similarity	NPC476870
0.8605	High Similarity	NPC25821
0.8571	High Similarity	NPC476385
0.8571	High Similarity	NPC134405
0.8571	High Similarity	NPC476377
0.8571	High Similarity	NPC472711
0.8571	High Similarity	NPC47471
0.8571	High Similarity	NPC469661
0.855	High Similarity	NPC470572
0.855	High Similarity	NPC203230
0.855	High Similarity	NPC157554
0.855	High Similarity	NPC186418
0.855	High Similarity	NPC242028
0.8548	High Similarity	NPC212176
0.8538	High Similarity	NPC476411
0.8538	High Similarity	NPC87696
0.8538	High Similarity	NPC187194
0.8538	High Similarity	NPC48863
0.8538	High Similarity	NPC13745
0.8538	High Similarity	NPC251981
0.8537	High Similarity	NPC11724
0.8537	High Similarity	NPC470804
0.8527	High Similarity	NPC299144
0.8507	High Similarity	NPC469559
0.8507	High Similarity	NPC265648
0.8507	High Similarity	NPC48309
0.8507	High Similarity	NPC140502
0.8507	High Similarity	NPC296643
0.8507	High Similarity	NPC189115
0.8507	High Similarity	NPC222433
0.8496	Intermediate Similarity	NPC473799
0.8496	Intermediate Similarity	NPC475530
0.8485	Intermediate Similarity	NPC59324
0.8485	Intermediate Similarity	NPC195196
0.8485	Intermediate Similarity	NPC65530
0.8473	Intermediate Similarity	NPC101624
0.8473	Intermediate Similarity	NPC184938
0.8468	Intermediate Similarity	NPC52097
0.8462	Intermediate Similarity	NPC49074
0.8462	Intermediate Similarity	NPC69513
0.8462	Intermediate Similarity	NPC215833
0.8455	Intermediate Similarity	NPC269242
0.8455	Intermediate Similarity	NPC476872
0.845	Intermediate Similarity	NPC476407
0.8444	Intermediate Similarity	NPC264632
0.8444	Intermediate Similarity	NPC247032
0.8444	Intermediate Similarity	NPC476381
0.8444	Intermediate Similarity	NPC76406
0.8444	Intermediate Similarity	NPC185307
0.8444	Intermediate Similarity	NPC470950
0.8444	Intermediate Similarity	NPC269141
0.8444	Intermediate Similarity	NPC476375
0.8444	Intermediate Similarity	NPC96795
0.8444	Intermediate Similarity	NPC278961
0.8444	Intermediate Similarity	NPC298257
0.8444	Intermediate Similarity	NPC40305
0.8444	Intermediate Similarity	NPC476397
0.8444	Intermediate Similarity	NPC477898
0.8444	Intermediate Similarity	NPC473044
0.8444	Intermediate Similarity	NPC205864
0.8444	Intermediate Similarity	NPC175214
0.8444	Intermediate Similarity	NPC476378
0.8444	Intermediate Similarity	NPC113680
0.8444	Intermediate Similarity	NPC105005
0.8444	Intermediate Similarity	NPC119537
0.8444	Intermediate Similarity	NPC46092
0.8444	Intermediate Similarity	NPC476380
0.8444	Intermediate Similarity	NPC112
0.8444	Intermediate Similarity	NPC476384
0.8433	Intermediate Similarity	NPC186406
0.8425	Intermediate Similarity	NPC469687
0.8425	Intermediate Similarity	NPC288416
0.8421	Intermediate Similarity	NPC12278
0.8421	Intermediate Similarity	NPC212770
0.8421	Intermediate Similarity	NPC98777
0.8421	Intermediate Similarity	NPC220942
0.8421	Intermediate Similarity	NPC226005
0.8421	Intermediate Similarity	NPC100389
0.8413	Intermediate Similarity	NPC126991
0.8413	Intermediate Similarity	NPC83218
0.8403	Intermediate Similarity	NPC264558
0.84	Intermediate Similarity	NPC473451
0.839	Intermediate Similarity	NPC179002
0.839	Intermediate Similarity	NPC187583
0.839	Intermediate Similarity	NPC257430
0.8385	Intermediate Similarity	NPC162093
0.8382	Intermediate Similarity	NPC84181
0.8382	Intermediate Similarity	NPC25292
0.8382	Intermediate Similarity	NPC283995
0.8382	Intermediate Similarity	NPC469313
0.8382	Intermediate Similarity	NPC168579
0.8382	Intermediate Similarity	NPC138227
0.8382	Intermediate Similarity	NPC76176
0.8382	Intermediate Similarity	NPC470235
0.8382	Intermediate Similarity	NPC300894
0.8382	Intermediate Similarity	NPC473045
0.8382	Intermediate Similarity	NPC141455
0.8382	Intermediate Similarity	NPC129417
0.8382	Intermediate Similarity	NPC296954
0.8382	Intermediate Similarity	NPC196063
0.8382	Intermediate Similarity	NPC64195
0.8374	Intermediate Similarity	NPC469708
0.8374	Intermediate Similarity	NPC148615
0.8374	Intermediate Similarity	NPC35071
0.8374	Intermediate Similarity	NPC177475
0.8374	Intermediate Similarity	NPC60589
0.837	Intermediate Similarity	NPC472714
0.837	Intermediate Similarity	NPC475084
0.837	Intermediate Similarity	NPC476356

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC266045 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	223
0.1-0.2	807
0.2-0.3	1605
0.3-0.4	3020
0.4-0.5	1885
0.5-0.6	1122
0.6-0.7	428
0.7-0.8	68
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8702	High Similarity	NPD7266	Discontinued
0.8095	Intermediate Similarity	NPD1091	Approved
0.8015	Intermediate Similarity	NPD3027	Phase 3
0.797	Intermediate Similarity	NPD1613	Approved
0.797	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1653	Approved
0.7769	Intermediate Similarity	NPD3021	Approved
0.7769	Intermediate Similarity	NPD3022	Approved
0.7717	Intermediate Similarity	NPD1357	Approved
0.7674	Intermediate Similarity	NPD3705	Approved
0.7669	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7656	Intermediate Similarity	NPD9384	Approved
0.7656	Intermediate Similarity	NPD9381	Approved
0.7642	Intermediate Similarity	NPD228	Approved
0.7594	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD6190	Approved
0.7424	Intermediate Similarity	NPD9622	Approved
0.7419	Intermediate Similarity	NPD9280	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD6674	Discontinued
0.7319	Intermediate Similarity	NPD3061	Approved
0.7319	Intermediate Similarity	NPD3062	Approved
0.7319	Intermediate Similarity	NPD3059	Approved
0.7259	Intermediate Similarity	NPD9621	Approved
0.7259	Intermediate Similarity	NPD9620	Approved
0.7259	Intermediate Similarity	NPD9619	Approved
0.7254	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD1242	Phase 1
0.7215	Intermediate Similarity	NPD7054	Approved
0.7214	Intermediate Similarity	NPD823	Approved
0.7214	Intermediate Similarity	NPD5314	Approved
0.7214	Intermediate Similarity	NPD817	Approved
0.7185	Intermediate Similarity	NPD3094	Phase 2
0.7174	Intermediate Similarity	NPD597	Approved
0.7174	Intermediate Similarity	NPD598	Approved
0.7174	Intermediate Similarity	NPD601	Approved
0.717	Intermediate Similarity	NPD7472	Approved
0.717	Intermediate Similarity	NPD7074	Phase 3
0.7165	Intermediate Similarity	NPD9377	Approved
0.7165	Intermediate Similarity	NPD9379	Approved
0.7152	Intermediate Similarity	NPD7228	Approved
0.7152	Intermediate Similarity	NPD3818	Discontinued
0.7143	Intermediate Similarity	NPD6234	Discontinued
0.7143	Intermediate Similarity	NPD230	Phase 1
0.7125	Intermediate Similarity	NPD6797	Phase 2
0.7122	Intermediate Similarity	NPD1136	Approved
0.7122	Intermediate Similarity	NPD1132	Approved
0.7122	Intermediate Similarity	NPD1130	Approved
0.7121	Intermediate Similarity	NPD5125	Phase 3
0.7121	Intermediate Similarity	NPD5126	Approved
0.7119	Intermediate Similarity	NPD2933	Approved
0.7119	Intermediate Similarity	NPD2934	Approved
0.7105	Intermediate Similarity	NPD2977	Approved
0.7105	Intermediate Similarity	NPD2978	Approved
0.7081	Intermediate Similarity	NPD7251	Discontinued
0.708	Intermediate Similarity	NPD2861	Phase 2
0.7063	Intermediate Similarity	NPD9570	Approved
0.7059	Intermediate Similarity	NPD2859	Approved
0.7059	Intermediate Similarity	NPD2860	Approved
0.7049	Intermediate Similarity	NPD940	Approved
0.7049	Intermediate Similarity	NPD846	Approved
0.7039	Intermediate Similarity	NPD37	Approved
0.7037	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD7843	Approved
0.7025	Intermediate Similarity	NPD3020	Approved
0.7015	Intermediate Similarity	NPD3092	Approved
0.7013	Intermediate Similarity	NPD4967	Phase 2
0.7013	Intermediate Similarity	NPD4966	Approved
0.7013	Intermediate Similarity	NPD4965	Approved
0.7007	Intermediate Similarity	NPD5058	Phase 3
0.7	Intermediate Similarity	NPD7157	Approved
0.6984	Remote Similarity	NPD2684	Approved
0.6977	Remote Similarity	NPD5283	Phase 1
0.6975	Remote Similarity	NPD7685	Pre-registration
0.6975	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.695	Remote Similarity	NPD3620	Phase 2
0.695	Remote Similarity	NPD826	Approved
0.695	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.695	Remote Similarity	NPD1558	Phase 1
0.695	Remote Similarity	NPD825	Approved
0.6933	Remote Similarity	NPD7808	Phase 3
0.6929	Remote Similarity	NPD9380	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD844	Approved
0.6913	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD2983	Phase 2
0.6912	Remote Similarity	NPD2982	Phase 2
0.6905	Remote Similarity	NPD290	Approved
0.6903	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD1375	Discontinued
0.6889	Remote Similarity	NPD1610	Phase 2
0.6883	Remote Similarity	NPD8455	Phase 2
0.6842	Remote Similarity	NPD3091	Approved
0.6842	Remote Similarity	NPD1548	Phase 1
0.6838	Remote Similarity	NPD2981	Phase 2
0.6838	Remote Similarity	NPD9269	Phase 2
0.6835	Remote Similarity	NPD3018	Phase 2
0.6829	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD969	Suspended
0.6818	Remote Similarity	NPD1934	Approved
0.6806	Remote Similarity	NPD4536	Approved
0.6806	Remote Similarity	NPD4538	Approved
0.6806	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD4237	Approved
0.6803	Remote Similarity	NPD3060	Approved
0.6803	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD4236	Phase 3
0.6797	Remote Similarity	NPD4750	Phase 3
0.6786	Remote Similarity	NPD4908	Phase 1
0.6783	Remote Similarity	NPD555	Phase 2
0.6783	Remote Similarity	NPD111	Approved
0.6774	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD5960	Phase 3
0.6759	Remote Similarity	NPD5588	Approved
0.6742	Remote Similarity	NPD6671	Approved
0.6741	Remote Similarity	NPD5238	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD5311	Approved
0.6739	Remote Similarity	NPD5310	Approved
0.673	Remote Similarity	NPD7199	Phase 2
0.6721	Remote Similarity	NPD288	Approved
0.6713	Remote Similarity	NPD943	Approved
0.6713	Remote Similarity	NPD4060	Phase 1
0.6708	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD6166	Phase 2
0.6708	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD968	Approved
0.6691	Remote Similarity	NPD3053	Approved
0.6691	Remote Similarity	NPD3055	Approved
0.669	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD1652	Phase 2
0.6667	Remote Similarity	NPD3687	Approved
0.6667	Remote Similarity	NPD7240	Approved
0.6667	Remote Similarity	NPD9614	Approved
0.6667	Remote Similarity	NPD9618	Approved
0.6667	Remote Similarity	NPD6559	Discontinued
0.6667	Remote Similarity	NPD3686	Approved
0.6646	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6644	Remote Similarity	NPD8166	Discontinued
0.6644	Remote Similarity	NPD4108	Discontinued
0.6643	Remote Similarity	NPD258	Approved
0.6643	Remote Similarity	NPD257	Approved
0.6643	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD259	Phase 1
0.6643	Remote Similarity	NPD2674	Phase 3
0.6643	Remote Similarity	NPD6405	Approved
0.6643	Remote Similarity	NPD6407	Approved
0.6642	Remote Similarity	NPD16	Approved
0.6642	Remote Similarity	NPD856	Approved
0.664	Remote Similarity	NPD291	Approved
0.6623	Remote Similarity	NPD1774	Approved
0.6623	Remote Similarity	NPD1511	Approved
0.6621	Remote Similarity	NPD2568	Approved
0.6621	Remote Similarity	NPD6653	Approved
0.6619	Remote Similarity	NPD9634	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD8651	Approved
0.6618	Remote Similarity	NPD3095	Discontinued
0.661	Remote Similarity	NPD9094	Approved
0.6607	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.66	Remote Similarity	NPD2677	Approved
0.6596	Remote Similarity	NPD5736	Approved
0.6596	Remote Similarity	NPD9569	Approved
0.6596	Remote Similarity	NPD9494	Approved
0.6594	Remote Similarity	NPD2235	Phase 2
0.6594	Remote Similarity	NPD2231	Phase 2
0.6593	Remote Similarity	NPD9545	Approved
0.6585	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6581	Remote Similarity	NPD4380	Phase 2
0.6575	Remote Similarity	NPD7097	Phase 1
0.6573	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD2801	Approved
0.6561	Remote Similarity	NPD5773	Approved
0.6561	Remote Similarity	NPD5772	Approved
0.656	Remote Similarity	NPD3028	Approved
0.6547	Remote Similarity	NPD4749	Approved
0.6547	Remote Similarity	NPD4659	Approved
0.6547	Remote Similarity	NPD3685	Discontinued
0.6544	Remote Similarity	NPD9268	Approved
0.6543	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD556	Approved
0.6536	Remote Similarity	NPD1512	Approved
0.6533	Remote Similarity	NPD4628	Phase 3
0.6531	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD6233	Phase 2
0.6522	Remote Similarity	NPD422	Phase 1
0.6522	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD5351	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD5536	Phase 2
0.6519	Remote Similarity	NPD9616	Approved
0.6519	Remote Similarity	NPD317	Approved
0.6519	Remote Similarity	NPD9613	Approved
0.6519	Remote Similarity	NPD9615	Approved
0.6519	Remote Similarity	NPD318	Approved
0.6516	Remote Similarity	NPD3455	Phase 2
0.6512	Remote Similarity	NPD1358	Approved
0.6506	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6504	Remote Similarity	NPD1809	Phase 2
0.6496	Remote Similarity	NPD6516	Phase 2
0.6496	Remote Similarity	NPD5846	Approved

Structure

CID266045 OpenBabel06191716072D 22 23 0 0 1 0 0 0 0 0999 V2000 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 -6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 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 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 6 1 1 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 6 0 0 0 12 13 1 0 0 0 0 12 19 1 1 0 0 0 13 14 1 0 0 0 0 13 20 1 6 0 0 0 14 21 1 1 0 0 0 14 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5316821
ChEMBL	CHEMBL1689261
ZINC

Physicochemical Properties

Molecular Weight:	316.12
ALogP:	-2.8606
MLogP:	2.12
XLogP:	-0.471
# Rotatable Bonds:	11
Polar Surface Area:	139.84
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	22

Download Data

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