NPASS Natural Product

Natural Product: NPC317601

Natural Product ID:	NPC317601
Common Name:	Tuberatolide B
IUPAC Name:	(2R)-2-[(E)-5-[(2S)-6-hydroxy-2,8-dimethylchromen-2-yl]-2-methylpent-2-enyl]-4-(4-methylpent-3-enyl)-2H-furan-5-one
Synonyms:	Tuberatolide B
Molecular Formula:	C27H34O4
Standard InCHIKey:	BNWXBVSPPVIYFO-LSJFATALSA-N
Standard InCHI:	InChI=1S/C27H34O4/c1-18(2)8-6-10-22-17-24(30-26(22)29)14-19(3)9-7-12-27(5)13-11-21-16-23(28)15-20(4)25(21)31-27/h8-9,11,13,15-17,24,28H,6-7,10,12,14H2,1-5H3/b19-9+/t24-,27+/m1/s1
Canonical SMILES:	C/C(=CCC[C@@]1(C)C=Cc2c(O1)c(C)cc(c2)O)/C[C@@H]1C=C(C(=O)O1)CCC=C(C)C
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
NPO21423	Botryllus tuberatus	Species	Styelidae	Eukaryota		Korea		PMID[21142112]
NPO21423	Botryllus tuberatus	Species	Styelidae	Eukaryota				PMID[21142112]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	IC50	=	1500	nM	21142112

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 NPC317601 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	188
0.1-0.2	925
0.2-0.3	1970
0.3-0.4	4715
0.4-0.5	8406
0.5-0.6	3208
0.6-0.7	7404
0.7-0.8	3941
0.8-0.85	106
0.85-0.9	23
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC329427
0.96	High Similarity	NPC142087
0.96	High Similarity	NPC95034
0.8906	High Similarity	NPC474237
0.8855	High Similarity	NPC59654
0.8855	High Similarity	NPC271832
0.8819	High Similarity	NPC476165
0.8788	High Similarity	NPC475880
0.876	High Similarity	NPC147896
0.876	High Similarity	NPC190086
0.876	High Similarity	NPC276962
0.875	High Similarity	NPC302211
0.875	High Similarity	NPC477151
0.875	High Similarity	NPC132518
0.8741	High Similarity	NPC281169
0.8741	High Similarity	NPC291119
0.8667	High Similarity	NPC477210
0.8647	High Similarity	NPC196621
0.8603	High Similarity	NPC51087
0.8603	High Similarity	NPC161856
0.8582	High Similarity	NPC474246
0.8582	High Similarity	NPC474143
0.856	High Similarity	NPC473718
0.8516	High Similarity	NPC31314
0.8516	High Similarity	NPC232295
0.8516	High Similarity	NPC14177
0.8496	Intermediate Similarity	NPC81261
0.8492	Intermediate Similarity	NPC163398
0.8489	Intermediate Similarity	NPC475045
0.8467	Intermediate Similarity	NPC475011
0.8462	Intermediate Similarity	NPC46586
0.8462	Intermediate Similarity	NPC204535
0.8438	Intermediate Similarity	NPC32152
0.8429	Intermediate Similarity	NPC475063
0.8429	Intermediate Similarity	NPC475044
0.8421	Intermediate Similarity	NPC473993
0.8421	Intermediate Similarity	NPC477211
0.8421	Intermediate Similarity	NPC477212
0.8421	Intermediate Similarity	NPC319422
0.8421	Intermediate Similarity	NPC477214
0.8417	Intermediate Similarity	NPC474943
0.8417	Intermediate Similarity	NPC475005
0.8406	Intermediate Similarity	NPC21797
0.8406	Intermediate Similarity	NPC278832
0.8406	Intermediate Similarity	NPC64157
0.8406	Intermediate Similarity	NPC194847
0.8397	Intermediate Similarity	NPC477152
0.8397	Intermediate Similarity	NPC474130
0.8372	Intermediate Similarity	NPC474131
0.8372	Intermediate Similarity	NPC193193
0.8357	Intermediate Similarity	NPC475012
0.8346	Intermediate Similarity	NPC69539
0.8345	Intermediate Similarity	NPC130976
0.8333	Intermediate Similarity	NPC475029
0.8333	Intermediate Similarity	NPC114918
0.8333	Intermediate Similarity	NPC476018
0.8333	Intermediate Similarity	NPC87563
0.8321	Intermediate Similarity	NPC49441
0.832	Intermediate Similarity	NPC474920
0.8295	Intermediate Similarity	NPC98748
0.8286	Intermediate Similarity	NPC475028
0.8286	Intermediate Similarity	NPC476025
0.8281	Intermediate Similarity	NPC187993
0.8281	Intermediate Similarity	NPC238176
0.8281	Intermediate Similarity	NPC263754
0.8281	Intermediate Similarity	NPC183154
0.8273	Intermediate Similarity	NPC115861
0.8271	Intermediate Similarity	NPC477213
0.8258	Intermediate Similarity	NPC248786
0.8248	Intermediate Similarity	NPC251549
0.8248	Intermediate Similarity	NPC118253
0.8222	Intermediate Similarity	NPC201419
0.8203	Intermediate Similarity	NPC33717
0.8195	Intermediate Similarity	NPC89630
0.8189	Intermediate Similarity	NPC197513
0.8188	Intermediate Similarity	NPC31849
0.8188	Intermediate Similarity	NPC163557
0.8182	Intermediate Similarity	NPC474154
0.8175	Intermediate Similarity	NPC258073
0.8168	Intermediate Similarity	NPC322569
0.8162	Intermediate Similarity	NPC238309
0.8156	Intermediate Similarity	NPC151946
0.8129	Intermediate Similarity	NPC27394
0.8125	Intermediate Similarity	NPC474599
0.8116	Intermediate Similarity	NPC194277
0.8112	Intermediate Similarity	NPC184053
0.8099	Intermediate Similarity	NPC79372
0.8095	Intermediate Similarity	NPC228609
0.8092	Intermediate Similarity	NPC474874
0.8088	Intermediate Similarity	NPC176590
0.8085	Intermediate Similarity	NPC155963
0.8082	Intermediate Similarity	NPC308799
0.8082	Intermediate Similarity	NPC60389
0.8077	Intermediate Similarity	NPC283616
0.8069	Intermediate Similarity	NPC274085
0.8069	Intermediate Similarity	NPC89664
0.8062	Intermediate Similarity	NPC290470
0.8062	Intermediate Similarity	NPC154256
0.8058	Intermediate Similarity	NPC470871
0.8056	Intermediate Similarity	NPC329493
0.8047	Intermediate Similarity	NPC474114
0.8047	Intermediate Similarity	NPC473931
0.8047	Intermediate Similarity	NPC474050
0.8047	Intermediate Similarity	NPC41851
0.8045	Intermediate Similarity	NPC325301
0.8043	Intermediate Similarity	NPC15083
0.8042	Intermediate Similarity	NPC152771
0.8042	Intermediate Similarity	NPC195357
0.803	Intermediate Similarity	NPC45663
0.8028	Intermediate Similarity	NPC211110
0.8028	Intermediate Similarity	NPC279573
0.8028	Intermediate Similarity	NPC265335
0.8027	Intermediate Similarity	NPC61284
0.8027	Intermediate Similarity	NPC236166
0.8027	Intermediate Similarity	NPC113428
0.8015	Intermediate Similarity	NPC71525
0.8015	Intermediate Similarity	NPC471449
0.8014	Intermediate Similarity	NPC38099
0.8014	Intermediate Similarity	NPC26954
0.8	Intermediate Similarity	NPC204353
0.8	Intermediate Similarity	NPC265793
0.8	Intermediate Similarity	NPC211164
0.8	Intermediate Similarity	NPC326600
0.8	Intermediate Similarity	NPC320847
0.8	Intermediate Similarity	NPC180716
0.8	Intermediate Similarity	NPC307412
0.8	Intermediate Similarity	NPC224475
0.8	Intermediate Similarity	NPC55149
0.8	Intermediate Similarity	NPC213173
0.8	Intermediate Similarity	NPC50896
0.8	Intermediate Similarity	NPC471824
0.8	Intermediate Similarity	NPC62366
0.7972	Intermediate Similarity	NPC312881
0.7971	Intermediate Similarity	NPC86774
0.7971	Intermediate Similarity	NPC282230
0.7971	Intermediate Similarity	NPC327457
0.7971	Intermediate Similarity	NPC183348
0.797	Intermediate Similarity	NPC168707
0.797	Intermediate Similarity	NPC48623
0.7969	Intermediate Similarity	NPC28784
0.7969	Intermediate Similarity	NPC296144
0.7959	Intermediate Similarity	NPC211565
0.7958	Intermediate Similarity	NPC471069
0.7958	Intermediate Similarity	NPC471068
0.7956	Intermediate Similarity	NPC185066
0.7956	Intermediate Similarity	NPC469453
0.7956	Intermediate Similarity	NPC219923
0.7956	Intermediate Similarity	NPC478215
0.7956	Intermediate Similarity	NPC2401
0.7947	Intermediate Similarity	NPC477691
0.7945	Intermediate Similarity	NPC295696
0.7945	Intermediate Similarity	NPC113397
0.7945	Intermediate Similarity	NPC163898
0.7943	Intermediate Similarity	NPC33986
0.7943	Intermediate Similarity	NPC472525
0.7941	Intermediate Similarity	NPC329272
0.7939	Intermediate Similarity	NPC206205
0.7929	Intermediate Similarity	NPC7526
0.7929	Intermediate Similarity	NPC472591
0.7929	Intermediate Similarity	NPC222036
0.7917	Intermediate Similarity	NPC183642
0.7917	Intermediate Similarity	NPC287286
0.7917	Intermediate Similarity	NPC300611
0.7917	Intermediate Similarity	NPC310370
0.7914	Intermediate Similarity	NPC196979
0.7914	Intermediate Similarity	NPC267336
0.7914	Intermediate Similarity	NPC470976
0.7914	Intermediate Similarity	NPC470977
0.7914	Intermediate Similarity	NPC272650
0.791	Intermediate Similarity	NPC327070
0.7907	Intermediate Similarity	NPC114144
0.7905	Intermediate Similarity	NPC66991
0.7902	Intermediate Similarity	NPC43500
0.7902	Intermediate Similarity	NPC73078
0.7902	Intermediate Similarity	NPC148738
0.7902	Intermediate Similarity	NPC471072
0.7902	Intermediate Similarity	NPC471071
0.7902	Intermediate Similarity	NPC327612
0.7902	Intermediate Similarity	NPC471070
0.7902	Intermediate Similarity	NPC319870
0.7902	Intermediate Similarity	NPC164148
0.7899	Intermediate Similarity	NPC474289
0.7899	Intermediate Similarity	NPC66246
0.7899	Intermediate Similarity	NPC473019
0.7899	Intermediate Similarity	NPC170546
0.7899	Intermediate Similarity	NPC168710
0.7895	Intermediate Similarity	NPC473875
0.7895	Intermediate Similarity	NPC475529
0.7891	Intermediate Similarity	NPC199462
0.7887	Intermediate Similarity	NPC246177
0.7887	Intermediate Similarity	NPC471630
0.7887	Intermediate Similarity	NPC283331
0.7887	Intermediate Similarity	NPC149320
0.7887	Intermediate Similarity	NPC283019
0.7887	Intermediate Similarity	NPC476455
0.7887	Intermediate Similarity	NPC177281
0.7887	Intermediate Similarity	NPC160727
0.7887	Intermediate Similarity	NPC128529
0.7887	Intermediate Similarity	NPC317045
0.7887	Intermediate Similarity	NPC55615

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC317601 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	187
0.1-0.2	784
0.2-0.3	1428
0.3-0.4	2294
0.4-0.5	2226
0.5-0.6	1372
0.6-0.7	711
0.7-0.8	156
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.845	Intermediate Similarity	NPD3496	Discontinued
0.8268	Intermediate Similarity	NPD6671	Approved
0.8214	Intermediate Similarity	NPD2935	Discontinued
0.7955	Intermediate Similarity	NPD1778	Approved
0.7868	Intermediate Similarity	NPD2797	Approved
0.7862	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD4060	Phase 1
0.7842	Intermediate Similarity	NPD2313	Discontinued
0.782	Intermediate Similarity	NPD4626	Approved
0.7801	Intermediate Similarity	NPD6355	Discontinued
0.7762	Intermediate Similarity	NPD7033	Discontinued
0.7746	Intermediate Similarity	NPD6653	Approved
0.7744	Intermediate Similarity	NPD5585	Approved
0.7744	Intermediate Similarity	NPD5691	Approved
0.7714	Intermediate Similarity	NPD3268	Approved
0.7704	Intermediate Similarity	NPD1611	Approved
0.7671	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD3225	Approved
0.7664	Intermediate Similarity	NPD6696	Suspended
0.7655	Intermediate Similarity	NPD6005	Phase 3
0.7655	Intermediate Similarity	NPD6002	Phase 3
0.7655	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD6004	Phase 3
0.7655	Intermediate Similarity	NPD2346	Discontinued
0.7655	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD9717	Approved
0.7639	Intermediate Similarity	NPD4308	Phase 3
0.7639	Intermediate Similarity	NPD2799	Discontinued
0.7626	Intermediate Similarity	NPD2861	Phase 2
0.7619	Intermediate Similarity	NPD9697	Approved
0.7609	Intermediate Similarity	NPD1203	Approved
0.7603	Intermediate Similarity	NPD2424	Discontinued
0.7589	Intermediate Similarity	NPD6798	Discontinued
0.7589	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD7985	Registered
0.7586	Intermediate Similarity	NPD6032	Approved
0.7574	Intermediate Similarity	NPD1535	Discovery
0.7571	Intermediate Similarity	NPD6832	Phase 2
0.7569	Intermediate Similarity	NPD7097	Phase 1
0.7566	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7559	Intermediate Similarity	NPD968	Approved
0.7552	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD447	Suspended
0.7552	Intermediate Similarity	NPD5124	Phase 1
0.7535	Intermediate Similarity	NPD6233	Phase 2
0.7534	Intermediate Similarity	NPD5763	Approved
0.7534	Intermediate Similarity	NPD5762	Approved
0.7519	Intermediate Similarity	NPD7340	Approved
0.7518	Intermediate Similarity	NPD7095	Approved
0.7518	Intermediate Similarity	NPD1481	Phase 2
0.75	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD6362	Approved
0.7465	Intermediate Similarity	NPD411	Approved
0.7465	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD4359	Approved
0.7463	Intermediate Similarity	NPD7644	Approved
0.7445	Intermediate Similarity	NPD422	Phase 1
0.7424	Intermediate Similarity	NPD1398	Phase 1
0.7422	Intermediate Similarity	NPD3134	Approved
0.7391	Intermediate Similarity	NPD1608	Approved
0.7386	Intermediate Similarity	NPD1653	Approved
0.7383	Intermediate Similarity	NPD4628	Phase 3
0.7372	Intermediate Similarity	NPD7819	Suspended
0.7368	Intermediate Similarity	NPD6273	Approved
0.7364	Intermediate Similarity	NPD1358	Approved
0.7361	Intermediate Similarity	NPD4140	Approved
0.7361	Intermediate Similarity	NPD4307	Phase 2
0.7357	Intermediate Similarity	NPD3266	Approved
0.7357	Intermediate Similarity	NPD3267	Approved
0.7347	Intermediate Similarity	NPD1551	Phase 2
0.7347	Intermediate Similarity	NPD4477	Approved
0.7347	Intermediate Similarity	NPD4476	Approved
0.7342	Intermediate Similarity	NPD7075	Discontinued
0.7338	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD3226	Approved
0.7325	Intermediate Similarity	NPD5402	Approved
0.7308	Intermediate Similarity	NPD6844	Discontinued
0.7305	Intermediate Similarity	NPD1019	Discontinued
0.7303	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD1241	Discontinued
0.7286	Intermediate Similarity	NPD1283	Approved
0.7279	Intermediate Similarity	NPD1894	Discontinued
0.7278	Intermediate Similarity	NPD7768	Phase 2
0.7273	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4110	Phase 3
0.7267	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7976	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD3750	Approved
0.7261	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD9493	Approved
0.7256	Intermediate Similarity	NPD5844	Phase 1
0.7254	Intermediate Similarity	NPD5736	Approved
0.7254	Intermediate Similarity	NPD2237	Approved
0.7246	Intermediate Similarity	NPD3847	Discontinued
0.7241	Intermediate Similarity	NPD2979	Phase 3
0.7231	Intermediate Similarity	NPD290	Approved
0.7222	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD5535	Approved
0.7214	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD8127	Discontinued
0.7194	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD2534	Approved
0.719	Intermediate Similarity	NPD1578	Phase 2
0.719	Intermediate Similarity	NPD2533	Approved
0.719	Intermediate Similarity	NPD2532	Approved
0.7183	Intermediate Similarity	NPD2798	Approved
0.7183	Intermediate Similarity	NPD5647	Approved
0.7181	Intermediate Similarity	NPD6800	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD17	Approved
0.7172	Intermediate Similarity	NPD4870	Approved
0.7172	Intermediate Similarity	NPD4062	Phase 3
0.7172	Intermediate Similarity	NPD8032	Phase 2
0.717	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD9545	Approved
0.7153	Intermediate Similarity	NPD4625	Phase 3
0.7152	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7003	Approved
0.7134	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7411	Suspended
0.7133	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD7458	Discontinued
0.7114	Intermediate Similarity	NPD6100	Approved
0.7114	Intermediate Similarity	NPD6099	Approved
0.7103	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD4749	Approved
0.709	Intermediate Similarity	NPD7843	Approved
0.7089	Intermediate Similarity	NPD6801	Discontinued
0.708	Intermediate Similarity	NPD5536	Phase 2
0.7078	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD1091	Approved
0.7071	Intermediate Similarity	NPD1281	Approved
0.707	Intermediate Similarity	NPD4380	Phase 2
0.7067	Intermediate Similarity	NPD2344	Approved
0.7059	Intermediate Similarity	NPD7440	Discontinued
0.7059	Intermediate Similarity	NPD6667	Approved
0.7059	Intermediate Similarity	NPD6666	Approved
0.7059	Intermediate Similarity	NPD7157	Approved
0.7055	Intermediate Similarity	NPD6663	Approved
0.7045	Intermediate Similarity	NPD2684	Approved
0.7044	Intermediate Similarity	NPD5929	Approved
0.7044	Intermediate Similarity	NPD2801	Approved
0.7039	Intermediate Similarity	NPD8166	Discontinued
0.7032	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD5049	Phase 3
0.7032	Intermediate Similarity	NPD2676	Approved
0.7032	Intermediate Similarity	NPD2675	Approved
0.7024	Intermediate Similarity	NPD6559	Discontinued
0.7021	Intermediate Similarity	NPD2231	Phase 2
0.7021	Intermediate Similarity	NPD2235	Phase 2
0.702	Intermediate Similarity	NPD1549	Phase 2
0.7	Intermediate Similarity	NPD2862	Discontinued
0.7	Intermediate Similarity	NPD2796	Approved
0.7	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2438	Suspended
0.6993	Remote Similarity	NPD6190	Approved
0.6987	Remote Similarity	NPD920	Approved
0.6987	Remote Similarity	NPD5403	Approved
0.6986	Remote Similarity	NPD3764	Approved
0.6986	Remote Similarity	NPD1048	Approved
0.6981	Remote Similarity	NPD1934	Approved
0.6978	Remote Similarity	NPD1651	Approved
0.6974	Remote Similarity	NPD1652	Phase 2
0.6972	Remote Similarity	NPD5327	Phase 3
0.6968	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD2614	Approved
0.6966	Remote Similarity	NPD4908	Phase 1
0.6963	Remote Similarity	NPD7635	Approved
0.6959	Remote Similarity	NPD1933	Approved
0.6959	Remote Similarity	NPD4618	Approved
0.6959	Remote Similarity	NPD4622	Approved
0.6954	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7229	Phase 3
0.695	Remote Similarity	NPD776	Approved
0.6944	Remote Similarity	NPD6584	Phase 3
0.6941	Remote Similarity	NPD8312	Approved
0.6941	Remote Similarity	NPD8313	Approved
0.6937	Remote Similarity	NPD8455	Phase 2
0.6933	Remote Similarity	NPD1510	Phase 2
0.6933	Remote Similarity	NPD5494	Approved
0.6933	Remote Similarity	NPD3748	Approved
0.6923	Remote Similarity	NPD6090	Discontinued
0.6923	Remote Similarity	NPD8651	Approved
0.6914	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD6353	Approved
0.6908	Remote Similarity	NPD7974	Phase 3
0.6908	Remote Similarity	NPD4534	Discontinued
0.6908	Remote Similarity	NPD5958	Discontinued
0.6906	Remote Similarity	NPD1548	Phase 1
0.6903	Remote Similarity	NPD6799	Approved
0.6901	Remote Similarity	NPD2233	Approved
0.6901	Remote Similarity	NPD2230	Approved
0.6901	Remote Similarity	NPD2232	Approved
0.6899	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD3111	Phase 1

Structure

CID317601 OpenBabel06191716142D 31 33 0 0 1 0 0 0 0 0999 V2000 -9.8694 -2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9594 -1.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3151 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2487 -1.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -0.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5379 -1.0582 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 -1.5731 1.2071 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 -4.0226 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0258 -1.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -0.2765 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6044 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 -1.5012 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3455 -2.3824 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 -0.0000 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9749 -3.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 -2.4348 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 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 20 25 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 14 1 1 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 5 1 1 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50993746
ChEMBL	CHEMBL1668774
ZINC

Physicochemical Properties

Molecular Weight:	422.25
ALogP:	4.1427
MLogP:	3.99
XLogP:	5.71
# Rotatable Bonds:	14
Polar Surface Area:	55.76
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	31

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