NPASS Natural Product

Natural Product: NPC198199

Natural Product ID:	NPC198199
Common Name:	Diosmetin 7-O-Beta-D-Glucopyranosyl-(1->2)-Beta-D-Glucopyranosyl-(1->2)-[Alpha-L-Rhamnopyranosyl-(1->6)]-Beta-D-Glucopyranoside
IUPAC Name:	7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Synonyms:
Molecular Formula:	C40H52O25
Standard InCHIKey:	WOECZRXKNFBVRD-MLKODYMUSA-N
Standard InCHI:	InChI=1S/C40H52O25/c1-12-25(46)29(50)33(54)37(58-12)57-11-23-28(49)32(53)35(65-40-36(31(52)27(48)22(10-42)62-40)64-38-34(55)30(51)26(47)21(9-41)61-38)39(63-23)59-14-6-16(44)24-17(45)8-19(60-20(24)7-14)13-3-4-18(56-2)15(43)5-13/h3-8,12,21-23,25-44,46-55H,9-11H2,1-2H3/t12-,21+,22+,23+,25-,26+,27+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37+,38-,39+,40-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[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
NPO32535	dracocephalum ruyschiana	Species	Lamiaceae	Eukaryota	Aerial parts	Mongolia		PMID[23356964]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	>	200	ug/ml	1431940

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 NPC198199 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	333
0.1-0.2	1297
0.2-0.3	2739
0.3-0.4	6262
0.4-0.5	6092
0.5-0.6	3571
0.6-0.7	3707
0.7-0.8	4248
0.8-0.85	1452
0.85-0.9	737
0.9-0.95	379
0.95-1	72

Similarity Score	Similarity Level	Natural Product ID
0.9878	High Similarity	NPC120952
0.9877	High Similarity	NPC180918
0.9818	High Similarity	NPC192539
0.9758	High Similarity	NPC251417
0.9758	High Similarity	NPC89052
0.9753	High Similarity	NPC209296
0.9753	High Similarity	NPC195257
0.9753	High Similarity	NPC86008
0.9697	High Similarity	NPC122467
0.9697	High Similarity	NPC202908
0.9697	High Similarity	NPC219043
0.9697	High Similarity	NPC14187
0.9697	High Similarity	NPC292019
0.9697	High Similarity	NPC255799
0.9697	High Similarity	NPC48984
0.9693	High Similarity	NPC79056
0.9693	High Similarity	NPC105095
0.9693	High Similarity	NPC44328
0.9693	High Similarity	NPC177731
0.9636	High Similarity	NPC294815
0.9636	High Similarity	NPC16194
0.9636	High Similarity	NPC476472
0.9636	High Similarity	NPC19108
0.9636	High Similarity	NPC220173
0.9636	High Similarity	NPC473327
0.9632	High Similarity	NPC293629
0.9632	High Similarity	NPC105283
0.9632	High Similarity	NPC43587
0.963	High Similarity	NPC210073
0.963	High Similarity	NPC8856
0.963	High Similarity	NPC115674
0.9576	High Similarity	NPC204693
0.9576	High Similarity	NPC208668
0.9576	High Similarity	NPC25724
0.9573	High Similarity	NPC285197
0.9573	High Similarity	NPC51326
0.9573	High Similarity	NPC67105
0.9573	High Similarity	NPC231194
0.9568	High Similarity	NPC475497
0.9568	High Similarity	NPC311830
0.9568	High Similarity	NPC15358
0.9568	High Similarity	NPC284277
0.9568	High Similarity	NPC22832
0.9568	High Similarity	NPC475366
0.9521	High Similarity	NPC173837
0.9521	High Similarity	NPC475261
0.9518	High Similarity	NPC102028
0.9518	High Similarity	NPC142996
0.9515	High Similarity	NPC471748
0.9515	High Similarity	NPC155877
0.9515	High Similarity	NPC471725
0.9515	High Similarity	NPC60735
0.9515	High Similarity	NPC3583
0.9515	High Similarity	NPC134532
0.9515	High Similarity	NPC259152
0.9515	High Similarity	NPC33054
0.9515	High Similarity	NPC203259
0.9515	High Similarity	NPC256760
0.9515	High Similarity	NPC176740
0.9515	High Similarity	NPC26230
0.9512	High Similarity	NPC227508
0.9509	High Similarity	NPC236934
0.9509	High Similarity	NPC5778
0.9506	High Similarity	NPC88023
0.9506	High Similarity	NPC222936
0.9506	High Similarity	NPC309025
0.9506	High Similarity	NPC270335
0.9506	High Similarity	NPC243930
0.9506	High Similarity	NPC284960
0.9506	High Similarity	NPC311850
0.9506	High Similarity	NPC191306
0.9506	High Similarity	NPC19709
0.9471	High Similarity	NPC470719
0.9471	High Similarity	NPC295625
0.9471	High Similarity	NPC33083
0.9471	High Similarity	NPC473554
0.9464	High Similarity	NPC126784
0.9464	High Similarity	NPC473682
0.9464	High Similarity	NPC110941
0.9464	High Similarity	NPC473895
0.9464	High Similarity	NPC470443
0.9464	High Similarity	NPC470444
0.9464	High Similarity	NPC241423
0.9464	High Similarity	NPC473571
0.9461	High Similarity	NPC473862
0.9461	High Similarity	NPC169733
0.9461	High Similarity	NPC471669
0.9461	High Similarity	NPC89127
0.9458	High Similarity	NPC239549
0.9458	High Similarity	NPC236191
0.9458	High Similarity	NPC51774
0.9455	High Similarity	NPC254855
0.9455	High Similarity	NPC29958
0.9455	High Similarity	NPC150767
0.9455	High Similarity	NPC78734
0.9455	High Similarity	NPC259896
0.9455	High Similarity	NPC136042
0.9455	High Similarity	NPC218488
0.9455	High Similarity	NPC95866
0.9455	High Similarity	NPC255157
0.9455	High Similarity	NPC67326
0.9455	High Similarity	NPC156869
0.9451	High Similarity	NPC275454
0.9451	High Similarity	NPC229729
0.9444	High Similarity	NPC475382
0.9444	High Similarity	NPC473043
0.9444	High Similarity	NPC77660
0.9444	High Similarity	NPC189142
0.9412	High Similarity	NPC21359
0.9412	High Similarity	NPC275977
0.9412	High Similarity	NPC470451
0.9412	High Similarity	NPC470713
0.9412	High Similarity	NPC249560
0.9412	High Similarity	NPC460984
0.9412	High Similarity	NPC25946
0.9412	High Similarity	NPC470720
0.9412	High Similarity	NPC470717
0.9412	High Similarity	NPC223860
0.9412	High Similarity	NPC470455
0.9405	High Similarity	NPC241196
0.9398	High Similarity	NPC261254
0.9398	High Similarity	NPC301683
0.9398	High Similarity	NPC267254
0.9398	High Similarity	NPC156977
0.9394	High Similarity	NPC475942
0.9394	High Similarity	NPC105025
0.9394	High Similarity	NPC219904
0.9394	High Similarity	NPC61791
0.9394	High Similarity	NPC229687
0.9394	High Similarity	NPC58053
0.9394	High Similarity	NPC120099
0.9394	High Similarity	NPC201292
0.9394	High Similarity	NPC225434
0.9394	High Similarity	NPC226294
0.9394	High Similarity	NPC469931
0.9394	High Similarity	NPC186807
0.9394	High Similarity	NPC45638
0.9394	High Similarity	NPC223747
0.9394	High Similarity	NPC203050
0.9394	High Similarity	NPC93337
0.939	High Similarity	NPC21100
0.939	High Similarity	NPC262222
0.939	High Similarity	NPC197285
0.939	High Similarity	NPC68592
0.939	High Similarity	NPC298666
0.9387	High Similarity	NPC168822
0.9387	High Similarity	NPC473644
0.9387	High Similarity	NPC29830
0.9383	High Similarity	NPC182045
0.9353	High Similarity	NPC470445
0.9353	High Similarity	NPC470447
0.9353	High Similarity	NPC162394
0.9353	High Similarity	NPC470446
0.9353	High Similarity	NPC35924
0.9353	High Similarity	NPC156785
0.9353	High Similarity	NPC241781
0.9353	High Similarity	NPC470718
0.9353	High Similarity	NPC470449
0.9353	High Similarity	NPC473072
0.9353	High Similarity	NPC199172
0.9349	High Similarity	NPC471030
0.9345	High Similarity	NPC8573
0.9345	High Similarity	NPC470949
0.9345	High Similarity	NPC65563
0.9341	High Similarity	NPC472993
0.9337	High Similarity	NPC183357
0.9337	High Similarity	NPC194483
0.9337	High Similarity	NPC52353
0.9337	High Similarity	NPC21190
0.9337	High Similarity	NPC293004
0.9337	High Similarity	NPC206123
0.9337	High Similarity	NPC22195
0.9333	High Similarity	NPC223424
0.9333	High Similarity	NPC58716
0.9333	High Similarity	NPC265530
0.9333	High Similarity	NPC173637
0.9333	High Similarity	NPC127546
0.9333	High Similarity	NPC52550
0.9333	High Similarity	NPC477502
0.9333	High Similarity	NPC317489
0.9333	High Similarity	NPC146792
0.9333	High Similarity	NPC45400
0.9333	High Similarity	NPC226304
0.9333	High Similarity	NPC84362
0.9333	High Similarity	NPC45618
0.9333	High Similarity	NPC325555
0.9329	High Similarity	NPC277205
0.9329	High Similarity	NPC287889
0.9329	High Similarity	NPC135358
0.9325	High Similarity	NPC300537
0.9325	High Similarity	NPC127782
0.9321	High Similarity	NPC110349
0.9302	High Similarity	NPC30011
0.9302	High Similarity	NPC97817
0.9302	High Similarity	NPC72554
0.9298	High Similarity	NPC318119
0.9298	High Similarity	NPC148710
0.9294	High Similarity	NPC473073
0.9294	High Similarity	NPC473071
0.9286	High Similarity	NPC253685

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC198199 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	348
0.1-0.2	888
0.2-0.3	1868
0.3-0.4	2685
0.4-0.5	1857
0.5-0.6	983
0.6-0.7	377
0.7-0.8	121
0.8-0.85	17
0.85-0.9	8
0.9-0.95	3
0.95-1	6

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9815	High Similarity	NPD7472	Approved
0.9753	High Similarity	NPD7054	Approved
0.9693	High Similarity	NPD7074	Phase 3
0.9636	High Similarity	NPD7808	Phase 3
0.9576	High Similarity	NPD7251	Discontinued
0.9515	High Similarity	NPD6797	Phase 2
0.9102	High Similarity	NPD3818	Discontinued
0.9059	High Similarity	NPD4338	Clinical (unspecified phase)
0.9048	High Similarity	NPD7804	Clinical (unspecified phase)
0.8982	High Similarity	NPD6168	Clinical (unspecified phase)
0.8982	High Similarity	NPD6167	Clinical (unspecified phase)
0.8982	High Similarity	NPD6166	Phase 2
0.8963	High Similarity	NPD4381	Clinical (unspecified phase)
0.8834	High Similarity	NPD1934	Approved
0.8667	High Similarity	NPD2393	Clinical (unspecified phase)
0.8667	High Similarity	NPD2801	Approved
0.8503	High Similarity	NPD3817	Phase 2
0.8457	Intermediate Similarity	NPD1511	Approved
0.84	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8373	Intermediate Similarity	NPD4380	Phase 2
0.8354	Intermediate Similarity	NPD1512	Approved
0.8343	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8343	Intermediate Similarity	NPD3882	Suspended
0.8249	Intermediate Similarity	NPD6559	Discontinued
0.8187	Intermediate Similarity	NPD7075	Discontinued
0.8092	Intermediate Similarity	NPD5494	Approved
0.807	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8056	Intermediate Similarity	NPD8313	Approved
0.8056	Intermediate Similarity	NPD8312	Approved
0.8045	Intermediate Similarity	NPD7685	Pre-registration
0.8036	Intermediate Similarity	NPD1653	Approved
0.8023	Intermediate Similarity	NPD7228	Approved
0.8012	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD7819	Suspended
0.7975	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD5402	Approved
0.7964	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD6801	Discontinued
0.7946	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD6959	Discontinued
0.7927	Intermediate Similarity	NPD1549	Phase 2
0.7907	Intermediate Similarity	NPD1465	Phase 2
0.7877	Intermediate Similarity	NPD5844	Phase 1
0.787	Intermediate Similarity	NPD5403	Approved
0.7865	Intermediate Similarity	NPD7473	Discontinued
0.7838	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD2796	Approved
0.7803	Intermediate Similarity	NPD8455	Phase 2
0.7798	Intermediate Similarity	NPD6799	Approved
0.7797	Intermediate Similarity	NPD6232	Discontinued
0.7795	Intermediate Similarity	NPD8151	Discontinued
0.7791	Intermediate Similarity	NPD7411	Suspended
0.7765	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD7266	Discontinued
0.7751	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD5401	Approved
0.7744	Intermediate Similarity	NPD1510	Phase 2
0.774	Intermediate Similarity	NPD7199	Phase 2
0.7722	Intermediate Similarity	NPD3751	Discontinued
0.7716	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD7783	Phase 2
0.7709	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD3787	Discontinued
0.7676	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.765	Intermediate Similarity	NPD7240	Approved
0.7627	Intermediate Similarity	NPD6234	Discontinued
0.7607	Intermediate Similarity	NPD1613	Approved
0.7607	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD7584	Approved
0.7556	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD37	Approved
0.7538	Intermediate Similarity	NPD7696	Phase 3
0.7538	Intermediate Similarity	NPD7698	Approved
0.7538	Intermediate Similarity	NPD7697	Approved
0.7529	Intermediate Similarity	NPD6599	Discontinued
0.7515	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD4967	Phase 2
0.7514	Intermediate Similarity	NPD7768	Phase 2
0.7514	Intermediate Similarity	NPD4966	Approved
0.7514	Intermediate Similarity	NPD4965	Approved
0.75	Intermediate Similarity	NPD1240	Approved
0.75	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD7701	Phase 2
0.7474	Intermediate Similarity	NPD6778	Approved
0.7474	Intermediate Similarity	NPD6781	Approved
0.7474	Intermediate Similarity	NPD6782	Approved
0.7474	Intermediate Similarity	NPD6779	Approved
0.7474	Intermediate Similarity	NPD6777	Approved
0.7474	Intermediate Similarity	NPD6776	Approved
0.7474	Intermediate Similarity	NPD6780	Approved
0.7455	Intermediate Similarity	NPD1933	Approved
0.7449	Intermediate Similarity	NPD7435	Discontinued
0.743	Intermediate Similarity	NPD919	Approved
0.7423	Intermediate Similarity	NPD3027	Phase 3
0.7412	Intermediate Similarity	NPD3750	Approved
0.7411	Intermediate Similarity	NPD7870	Phase 2
0.7411	Intermediate Similarity	NPD7871	Phase 2
0.741	Intermediate Similarity	NPD1607	Approved
0.7394	Intermediate Similarity	NPD943	Approved
0.7378	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7700	Phase 2
0.7371	Intermediate Similarity	NPD7699	Phase 2
0.7363	Intermediate Similarity	NPD3926	Phase 2
0.7362	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD230	Phase 1
0.7348	Intermediate Similarity	NPD1247	Approved
0.7323	Intermediate Similarity	NPD8320	Phase 1
0.7323	Intermediate Similarity	NPD8319	Approved
0.732	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD7874	Approved
0.731	Intermediate Similarity	NPD4628	Phase 3
0.731	Intermediate Similarity	NPD6823	Phase 2
0.7301	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1551	Phase 2
0.7278	Intermediate Similarity	NPD3749	Approved
0.7277	Intermediate Similarity	NPD7801	Approved
0.7273	Intermediate Similarity	NPD7680	Approved
0.7267	Intermediate Similarity	NPD6190	Approved
0.7246	Intermediate Similarity	NPD447	Suspended
0.7245	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD6535	Approved
0.7216	Intermediate Similarity	NPD6534	Approved
0.7214	Intermediate Similarity	NPD7585	Approved
0.7208	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD2935	Discontinued
0.7175	Intermediate Similarity	NPD7458	Discontinued
0.7173	Intermediate Similarity	NPD8150	Discontinued
0.7173	Intermediate Similarity	NPD8434	Phase 2
0.7164	Intermediate Similarity	NPD7583	Approved
0.7151	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6674	Discontinued
0.7143	Intermediate Similarity	NPD2533	Approved
0.7143	Intermediate Similarity	NPD2534	Approved
0.7143	Intermediate Similarity	NPD2532	Approved
0.7118	Intermediate Similarity	NPD3748	Approved
0.7076	Intermediate Similarity	NPD6100	Approved
0.7076	Intermediate Similarity	NPD6099	Approved
0.7062	Intermediate Similarity	NPD920	Approved
0.7056	Intermediate Similarity	NPD6844	Discontinued
0.7053	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD2800	Approved
0.7048	Intermediate Similarity	NPD6832	Phase 2
0.7045	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD4360	Phase 2
0.7041	Intermediate Similarity	NPD4363	Phase 3
0.7037	Intermediate Similarity	NPD1091	Approved
0.7037	Intermediate Similarity	NPD5953	Discontinued
0.7021	Intermediate Similarity	NPD7286	Phase 2
0.7018	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD7033	Discontinued
0.7	Intermediate Similarity	NPD6651	Approved
0.699	Remote Similarity	NPD6212	Phase 3
0.699	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.699	Remote Similarity	NPD6213	Phase 3
0.6989	Remote Similarity	NPD7390	Discontinued
0.6988	Remote Similarity	NPD9494	Approved
0.6983	Remote Similarity	NPD3226	Approved
0.6978	Remote Similarity	NPD5353	Approved
0.6973	Remote Similarity	NPD8127	Discontinued
0.6967	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD1652	Phase 2
0.6954	Remote Similarity	NPD1243	Approved
0.6951	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD4908	Phase 1
0.6932	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD2798	Approved
0.6923	Remote Similarity	NPD7930	Approved
0.6914	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD6842	Approved
0.6872	Remote Similarity	NPD6841	Approved
0.6872	Remote Similarity	NPD6843	Phase 3
0.6867	Remote Similarity	NPD1203	Approved
0.6864	Remote Similarity	NPD2313	Discontinued
0.6864	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5124	Phase 1
0.6839	Remote Similarity	NPD2346	Discontinued
0.6839	Remote Similarity	NPD2344	Approved
0.6829	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD2799	Discontinued
0.6813	Remote Similarity	NPD6386	Approved
0.6813	Remote Similarity	NPD6385	Approved
0.6813	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD5242	Approved
0.6806	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD8059	Phase 3
0.6804	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6798	Remote Similarity	NPD5006	Approved
0.6798	Remote Similarity	NPD5005	Approved
0.6796	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.679	Remote Similarity	NPD1548	Phase 1
0.6788	Remote Similarity	NPD7549	Discontinued
0.6765	Remote Similarity	NPD6798	Discontinued

Structure

NPC198199 OpenBabel07101719142D 65 71 0 0 1 0 0 0 0 0999 V2000 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 7.0000 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 4.3301 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 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 3.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 1 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 1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 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 6.0622 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 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 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.5000 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 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 4.3301 5.5000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 2 56 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 5 13 2 0 0 0 0 5 15 1 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 20 2 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 11 57 1 0 0 0 0 12 1 1 1 0 0 0 12 25 1 0 0 0 0 12 58 1 0 0 0 0 13 19 1 0 0 0 0 14 59 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 24 2 0 0 0 0 16 44 1 0 0 0 0 17 24 1 0 0 0 0 17 45 2 0 0 0 0 18 56 1 0 0 0 0 19 60 1 0 0 0 0 20 24 1 0 0 0 0 20 60 1 0 0 0 0 21 9 1 6 0 0 0 21 26 1 0 0 0 0 21 61 1 0 0 0 0 22 10 1 6 0 0 0 22 27 1 0 0 0 0 22 62 1 0 0 0 0 23 11 1 6 0 0 0 23 28 1 0 0 0 0 23 63 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 6 0 0 0 26 30 1 0 0 0 0 26 47 1 1 0 0 0 27 31 1 0 0 0 0 27 48 1 1 0 0 0 28 32 1 0 0 0 0 28 49 1 1 0 0 0 29 33 1 0 0 0 0 29 50 1 1 0 0 0 30 34 1 0 0 0 0 30 51 1 6 0 0 0 31 36 1 0 0 0 0 31 52 1 6 0 0 0 32 35 1 0 0 0 0 32 53 1 6 0 0 0 33 37 1 0 0 0 0 33 54 1 1 0 0 0 34 38 1 0 0 0 0 34 55 1 1 0 0 0 35 39 1 0 0 0 0 35 65 1 1 0 0 0 36 40 1 0 0 0 0 36 64 1 1 0 0 0 37 57 1 6 0 0 0 37 58 1 0 0 0 0 38 61 1 0 0 0 0 38 64 1 6 0 0 0 39 59 1 6 0 0 0 39 63 1 0 0 0 0 40 62 1 0 0 0 0 40 65 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	71716455
ChEMBL	CHEMBL2336745
ZINC

Physicochemical Properties

Molecular Weight:	932.28
ALogP:	-8.4239
MLogP:	3.11
XLogP:	-3.893
# Rotatable Bonds:	29
Polar Surface Area:	392.59
# H-Bond Aceptor:	20
# H-Bond Donor:	14
# Rings:	7
# Heavy Atoms:	65

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