NPASS Natural Product

Natural Product: NPC105283

Natural Product ID:	NPC105283
Common Name:	Eriodictyol 7-O-Sophoroside
IUPAC Name:	(2S)-7-[(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-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
Synonyms:	Eriodictyol 7-O-Sophoroside
Molecular Formula:	C27H32O16
Standard InCHIKey:	HLQJCYNRIXWLJK-MHSNNWACSA-N
Standard InCHI:	InChI=1S/C27H32O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-5,15,17-18,20-32,34-38H,6-8H2/t15-,17+,18+,20+,21+,22-,23-,24+,25+,26-,27+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)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
NPO5912	Globularia alypum	Species	Plantaginaceae	Eukaryota	Aerial parts	Morocco		PMID[16124783]
NPO5912	Globularia alypum	Species	Plantaginaceae	Eukaryota	Aerial parts			PMID[16124783]

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	=	12000	nM	16124783

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 NPC105283 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	349
0.1-0.2	1269
0.2-0.3	2586
0.3-0.4	6034
0.4-0.5	6281
0.5-0.6	3532
0.6-0.7	3497
0.7-0.8	4439
0.8-0.85	1627
0.85-0.9	782
0.9-0.95	401
0.95-1	92

Similarity Score	Similarity Level	Natural Product ID
0.9874	High Similarity	NPC43587
0.9812	High Similarity	NPC44328
0.9812	High Similarity	NPC177731
0.9812	High Similarity	NPC79056
0.9812	High Similarity	NPC105095
0.9752	High Similarity	NPC180918
0.975	High Similarity	NPC86008
0.975	High Similarity	NPC293629
0.9748	High Similarity	NPC8856
0.9747	High Similarity	NPC29830
0.9689	High Similarity	NPC218488
0.9632	High Similarity	NPC198199
0.9632	High Similarity	NPC142996
0.9632	High Similarity	NPC102028
0.963	High Similarity	NPC301683
0.9627	High Similarity	NPC195257
0.9627	High Similarity	NPC209296
0.9625	High Similarity	NPC210073
0.9625	High Similarity	NPC236934
0.9625	High Similarity	NPC5778
0.9625	High Similarity	NPC115674
0.9573	High Similarity	NPC202908
0.9573	High Similarity	NPC122467
0.9573	High Similarity	NPC292019
0.9573	High Similarity	NPC255799
0.9573	High Similarity	NPC219043
0.9573	High Similarity	NPC14187
0.9571	High Similarity	NPC208668
0.9571	High Similarity	NPC51774
0.9571	High Similarity	NPC25724
0.9571	High Similarity	NPC236191
0.9571	High Similarity	NPC239549
0.9568	High Similarity	NPC150767
0.9568	High Similarity	NPC51326
0.9568	High Similarity	NPC254855
0.9568	High Similarity	NPC231194
0.9568	High Similarity	NPC67326
0.9568	High Similarity	NPC29958
0.9568	High Similarity	NPC78734
0.9568	High Similarity	NPC156869
0.9568	High Similarity	NPC259896
0.9568	High Similarity	NPC67105
0.9568	High Similarity	NPC255157
0.9568	High Similarity	NPC285197
0.9568	High Similarity	NPC136042
0.9565	High Similarity	NPC92565
0.9565	High Similarity	NPC160156
0.9565	High Similarity	NPC275454
0.9565	High Similarity	NPC45400
0.956	High Similarity	NPC77660
0.956	High Similarity	NPC189142
0.956	High Similarity	NPC300537
0.956	High Similarity	NPC127782
0.9515	High Similarity	NPC251417
0.9515	High Similarity	NPC120952
0.9515	High Similarity	NPC89052
0.9512	High Similarity	NPC220173
0.9512	High Similarity	NPC19108
0.9512	High Similarity	NPC473327
0.9512	High Similarity	NPC16194
0.9512	High Similarity	NPC294815
0.9512	High Similarity	NPC476472
0.9509	High Similarity	NPC26230
0.9509	High Similarity	NPC33054
0.9509	High Similarity	NPC259152
0.9509	High Similarity	NPC203259
0.9509	High Similarity	NPC67134
0.9509	High Similarity	NPC176740
0.9509	High Similarity	NPC471748
0.9509	High Similarity	NPC256760
0.9509	High Similarity	NPC47140
0.9509	High Similarity	NPC155877
0.9509	High Similarity	NPC471725
0.9509	High Similarity	NPC60735
0.9509	High Similarity	NPC267254
0.9509	High Similarity	NPC156977
0.9509	High Similarity	NPC3583
0.9509	High Similarity	NPC261254
0.9509	High Similarity	NPC134532
0.9506	High Similarity	NPC61791
0.9506	High Similarity	NPC170675
0.9506	High Similarity	NPC52382
0.9506	High Similarity	NPC229687
0.9506	High Similarity	NPC270578
0.9506	High Similarity	NPC471457
0.9506	High Similarity	NPC112755
0.9506	High Similarity	NPC227508
0.9503	High Similarity	NPC70441
0.95	High Similarity	NPC19709
0.95	High Similarity	NPC168822
0.95	High Similarity	NPC191306
0.95	High Similarity	NPC270335
0.9458	High Similarity	NPC192539
0.9455	High Similarity	NPC48984
0.9455	High Similarity	NPC471669
0.9455	High Similarity	NPC89127
0.9451	High Similarity	NPC204693
0.9448	High Similarity	NPC22195
0.9448	High Similarity	NPC293004
0.9448	High Similarity	NPC210808
0.9448	High Similarity	NPC471416
0.9448	High Similarity	NPC199079
0.9448	High Similarity	NPC52353
0.9448	High Similarity	NPC95866
0.9448	High Similarity	NPC194483
0.9448	High Similarity	NPC183357
0.9448	High Similarity	NPC21190
0.9448	High Similarity	NPC34287
0.9444	High Similarity	NPC229729
0.9444	High Similarity	NPC477502
0.9441	High Similarity	NPC165720
0.9441	High Similarity	NPC284277
0.9441	High Similarity	NPC475497
0.9441	High Similarity	NPC311830
0.9441	High Similarity	NPC15358
0.9441	High Similarity	NPC277205
0.9441	High Similarity	NPC22832
0.9441	High Similarity	NPC475366
0.9437	High Similarity	NPC473043
0.9434	High Similarity	NPC271270
0.9434	High Similarity	NPC246469
0.9434	High Similarity	NPC142860
0.9434	High Similarity	NPC97285
0.9405	High Similarity	NPC318119
0.9401	High Similarity	NPC469371
0.9398	High Similarity	NPC173837
0.9398	High Similarity	NPC241196
0.9394	High Similarity	NPC253685
0.9394	High Similarity	NPC294629
0.939	High Similarity	NPC288152
0.939	High Similarity	NPC137871
0.939	High Similarity	NPC257011
0.939	High Similarity	NPC9002
0.9387	High Similarity	NPC95855
0.9387	High Similarity	NPC472383
0.9387	High Similarity	NPC472381
0.9387	High Similarity	NPC210042
0.9383	High Similarity	NPC56077
0.9383	High Similarity	NPC118284
0.9383	High Similarity	NPC274618
0.9383	High Similarity	NPC308404
0.9383	High Similarity	NPC88789
0.9383	High Similarity	NPC145038
0.9383	High Similarity	NPC281131
0.9383	High Similarity	NPC21100
0.9383	High Similarity	NPC197285
0.9383	High Similarity	NPC179950
0.9383	High Similarity	NPC253662
0.9383	High Similarity	NPC276222
0.9379	High Similarity	NPC88043
0.9379	High Similarity	NPC284960
0.9379	High Similarity	NPC243930
0.9379	High Similarity	NPC88023
0.9379	High Similarity	NPC309025
0.9379	High Similarity	NPC222936
0.9345	High Similarity	NPC321916
0.9341	High Similarity	NPC473682
0.9341	High Similarity	NPC110941
0.9341	High Similarity	NPC470443
0.9341	High Similarity	NPC241423
0.9341	High Similarity	NPC470444
0.9341	High Similarity	NPC473571
0.9341	High Similarity	NPC126784
0.9337	High Similarity	NPC169733
0.9337	High Similarity	NPC65563
0.9337	High Similarity	NPC473862
0.9337	High Similarity	NPC8573
0.9337	High Similarity	NPC470949
0.9329	High Similarity	NPC44558
0.9329	High Similarity	NPC474434
0.9325	High Similarity	NPC84362
0.9325	High Similarity	NPC127546
0.9325	High Similarity	NPC58716
0.9325	High Similarity	NPC223424
0.9325	High Similarity	NPC93099
0.9325	High Similarity	NPC45618
0.9325	High Similarity	NPC173637
0.9325	High Similarity	NPC52550
0.9325	High Similarity	NPC317489
0.9325	High Similarity	NPC146792
0.9321	High Similarity	NPC19388
0.9321	High Similarity	NPC55786
0.9321	High Similarity	NPC240431
0.9317	High Similarity	NPC475382
0.9317	High Similarity	NPC190450
0.9304	High Similarity	NPC72649
0.9304	High Similarity	NPC39351
0.9304	High Similarity	NPC26195
0.9304	High Similarity	NPC97052
0.9304	High Similarity	NPC169248
0.929	High Similarity	NPC148710
0.929	High Similarity	NPC223860
0.929	High Similarity	NPC275977
0.929	High Similarity	NPC249560
0.9281	High Similarity	NPC476619
0.9281	High Similarity	NPC476622
0.9281	High Similarity	NPC475261
0.9281	High Similarity	NPC476621
0.9281	High Similarity	NPC476618
0.9281	High Similarity	NPC476623

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC105283 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	357
0.1-0.2	886
0.2-0.3	1786
0.3-0.4	2645
0.4-0.5	1869
0.5-0.6	1028
0.6-0.7	417
0.7-0.8	131
0.8-0.85	22
0.85-0.9	7
0.9-0.95	8
0.95-1	5

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9812	High Similarity	NPD7074	Phase 3
0.9689	High Similarity	NPD7472	Approved
0.9627	High Similarity	NPD7054	Approved
0.9571	High Similarity	NPD7251	Discontinued
0.9509	High Similarity	NPD6797	Phase 2
0.9394	High Similarity	NPD7808	Phase 3
0.9207	High Similarity	NPD3818	Discontinued
0.9187	High Similarity	NPD4381	Clinical (unspecified phase)
0.9085	High Similarity	NPD6167	Clinical (unspecified phase)
0.9085	High Similarity	NPD6166	Phase 2
0.9085	High Similarity	NPD6168	Clinical (unspecified phase)
0.9048	High Similarity	NPD4338	Clinical (unspecified phase)
0.9036	High Similarity	NPD7804	Clinical (unspecified phase)
0.8938	High Similarity	NPD1934	Approved
0.8882	High Similarity	NPD2393	Clinical (unspecified phase)
0.8659	High Similarity	NPD4868	Clinical (unspecified phase)
0.8596	High Similarity	NPD7993	Clinical (unspecified phase)
0.858	High Similarity	NPD4380	Phase 2
0.8553	High Similarity	NPD1511	Approved
0.8537	High Similarity	NPD2801	Approved
0.8447	Intermediate Similarity	NPD1512	Approved
0.8439	Intermediate Similarity	NPD6559	Discontinued
0.8383	Intermediate Similarity	NPD7075	Discontinued
0.8373	Intermediate Similarity	NPD3817	Phase 2
0.8323	Intermediate Similarity	NPD3882	Suspended
0.8291	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8291	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD8312	Approved
0.8239	Intermediate Similarity	NPD1549	Phase 2
0.8239	Intermediate Similarity	NPD8313	Approved
0.8204	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD5494	Approved
0.8155	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD6959	Discontinued
0.8103	Intermediate Similarity	NPD7228	Approved
0.8095	Intermediate Similarity	NPD7819	Suspended
0.8095	Intermediate Similarity	NPD1465	Phase 2
0.8049	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD5402	Approved
0.8036	Intermediate Similarity	NPD6801	Discontinued
0.8022	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD1653	Approved
0.7988	Intermediate Similarity	NPD8455	Phase 2
0.7976	Intermediate Similarity	NPD7411	Suspended
0.7955	Intermediate Similarity	NPD5844	Phase 1
0.7952	Intermediate Similarity	NPD5403	Approved
0.7943	Intermediate Similarity	NPD7473	Discontinued
0.7937	Intermediate Similarity	NPD1510	Phase 2
0.7911	Intermediate Similarity	NPD1613	Approved
0.7911	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD3751	Discontinued
0.7888	Intermediate Similarity	NPD2796	Approved
0.7879	Intermediate Similarity	NPD6799	Approved
0.7874	Intermediate Similarity	NPD3787	Discontinued
0.7874	Intermediate Similarity	NPD6232	Discontinued
0.7865	Intermediate Similarity	NPD8151	Discontinued
0.7844	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD7266	Discontinued
0.7831	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD5401	Approved
0.7821	Intermediate Similarity	NPD7685	Pre-registration
0.7816	Intermediate Similarity	NPD7199	Phase 2
0.7814	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD7240	Approved
0.7706	Intermediate Similarity	NPD6599	Discontinued
0.7701	Intermediate Similarity	NPD6234	Discontinued
0.7692	Intermediate Similarity	NPD7783	Phase 2
0.7692	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD1240	Approved
0.7688	Intermediate Similarity	NPD943	Approved
0.7668	Intermediate Similarity	NPD7584	Approved
0.7658	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.765	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD6782	Approved
0.7632	Intermediate Similarity	NPD6778	Approved
0.7632	Intermediate Similarity	NPD6779	Approved
0.7632	Intermediate Similarity	NPD6777	Approved
0.7632	Intermediate Similarity	NPD6776	Approved
0.7632	Intermediate Similarity	NPD6781	Approved
0.7632	Intermediate Similarity	NPD6780	Approved
0.7627	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD37	Approved
0.7604	Intermediate Similarity	NPD7698	Approved
0.7604	Intermediate Similarity	NPD7696	Phase 3
0.7604	Intermediate Similarity	NPD7435	Discontinued
0.7604	Intermediate Similarity	NPD7697	Approved
0.7595	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD1607	Approved
0.759	Intermediate Similarity	NPD3750	Approved
0.7586	Intermediate Similarity	NPD4965	Approved
0.7586	Intermediate Similarity	NPD4967	Phase 2
0.7586	Intermediate Similarity	NPD4966	Approved
0.7586	Intermediate Similarity	NPD7768	Phase 2
0.756	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD3749	Approved
0.7538	Intermediate Similarity	NPD7701	Phase 2
0.75	Intermediate Similarity	NPD3027	Phase 3
0.7485	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD4628	Phase 3
0.7474	Intermediate Similarity	NPD7871	Phase 2
0.7474	Intermediate Similarity	NPD7870	Phase 2
0.747	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7461	Intermediate Similarity	NPD6823	Phase 2
0.7455	Intermediate Similarity	NPD1551	Phase 2
0.7453	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD6190	Approved
0.7435	Intermediate Similarity	NPD7700	Phase 2
0.7435	Intermediate Similarity	NPD7699	Phase 2
0.743	Intermediate Similarity	NPD3926	Phase 2
0.7423	Intermediate Similarity	NPD1933	Approved
0.7423	Intermediate Similarity	NPD230	Phase 1
0.7401	Intermediate Similarity	NPD919	Approved
0.7385	Intermediate Similarity	NPD8320	Phase 1
0.7385	Intermediate Similarity	NPD8319	Approved
0.7374	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD7874	Approved
0.7368	Intermediate Similarity	NPD6535	Approved
0.7368	Intermediate Similarity	NPD6534	Approved
0.7349	Intermediate Similarity	NPD2935	Discontinued
0.7341	Intermediate Similarity	NPD7458	Discontinued
0.7337	Intermediate Similarity	NPD7801	Approved
0.7321	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD1247	Approved
0.731	Intermediate Similarity	NPD2533	Approved
0.731	Intermediate Similarity	NPD2534	Approved
0.731	Intermediate Similarity	NPD2532	Approved
0.731	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7306	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD3748	Approved
0.7273	Intermediate Similarity	NPD7585	Approved
0.7268	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD6099	Approved
0.7246	Intermediate Similarity	NPD6100	Approved
0.7245	Intermediate Similarity	NPD7680	Approved
0.7234	Intermediate Similarity	NPD8434	Phase 2
0.7234	Intermediate Similarity	NPD8150	Discontinued
0.7222	Intermediate Similarity	NPD7583	Approved
0.7219	Intermediate Similarity	NPD6674	Discontinued
0.7219	Intermediate Similarity	NPD2800	Approved
0.7215	Intermediate Similarity	NPD1091	Approved
0.7212	Intermediate Similarity	NPD447	Suspended
0.7189	Intermediate Similarity	NPD5953	Discontinued
0.7186	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD7286	Phase 2
0.7169	Intermediate Similarity	NPD6651	Approved
0.7151	Intermediate Similarity	NPD7390	Discontinued
0.7143	Intermediate Similarity	NPD3226	Approved
0.7135	Intermediate Similarity	NPD6213	Phase 3
0.7135	Intermediate Similarity	NPD6212	Phase 3
0.7135	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD920	Approved
0.7117	Intermediate Similarity	NPD6832	Phase 2
0.7117	Intermediate Similarity	NPD4908	Phase 1
0.7112	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD4363	Phase 3
0.7098	Intermediate Similarity	NPD4360	Phase 2
0.7093	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7033	Discontinued
0.7076	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD1203	Approved
0.703	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD2313	Discontinued
0.7022	Intermediate Similarity	NPD6844	Discontinued
0.7019	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD1243	Approved
0.7	Intermediate Similarity	NPD2346	Discontinued
0.7	Intermediate Similarity	NPD1610	Phase 2
0.7	Intermediate Similarity	NPD2344	Approved
0.6994	Remote Similarity	NPD2798	Approved
0.6982	Remote Similarity	NPD2799	Discontinued
0.6976	Remote Similarity	NPD7930	Approved
0.6966	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6952	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD9494	Approved
0.6944	Remote Similarity	NPD5353	Approved
0.694	Remote Similarity	NPD8127	Discontinued
0.6928	Remote Similarity	NPD6798	Discontinued
0.6927	Remote Similarity	NPD6841	Approved
0.6927	Remote Similarity	NPD6843	Phase 3
0.6927	Remote Similarity	NPD6842	Approved
0.6923	Remote Similarity	NPD7097	Phase 1
0.6919	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD1652	Phase 2
0.6914	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD5124	Phase 1
0.6905	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD6355	Discontinued
0.6905	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD5710	Approved
0.6902	Remote Similarity	NPD5711	Approved
0.6882	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6865	Remote Similarity	NPD5242	Approved
0.6859	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD1548	Phase 1

Structure

CID105283 OpenBabel06191715452D 43 47 0 0 1 0 0 0 0 0999 V2000 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 -6.0622 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 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 -5.1962 1.0000 0.0000 C 0 0 1 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 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 0 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 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 4.0000 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 1.7321 3.0000 0.0000 C 0 0 1 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 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 -8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 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 -4.3301 -1.5000 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 2.5981 -0.5000 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 4.5000 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 -4.3301 1.5000 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 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 9 2 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 16 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 2 0 0 0 0 15 9 1 1 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 7 1 1 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 8 1 1 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 6 0 0 0 21 23 1 0 0 0 0 21 35 1 6 0 0 0 22 24 1 0 0 0 0 22 36 1 1 0 0 0 23 25 1 0 0 0 0 23 37 1 1 0 0 0 24 26 1 0 0 0 0 24 38 1 6 0 0 0 25 27 1 0 0 0 0 25 43 1 6 0 0 0 26 41 1 0 0 0 0 26 43 1 1 0 0 0 27 39 1 1 0 0 0 27 42 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559222
ChEMBL	CHEMBL499113
ZINC

Physicochemical Properties

Molecular Weight:	612.17
ALogP:	-5.7685
MLogP:	2.67
XLogP:	-2.282
# Rotatable Bonds:	17
Polar Surface Area:	265.52
# H-Bond Aceptor:	11
# H-Bond Donor:	10
# Rings:	5
# Heavy Atoms:	43

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