NPASS Natural Product

Natural Product: NPC56731

Natural Product ID:	NPC56731
Common Name:	Gardenoin B
IUPAC Name:
Synonyms:
Molecular Formula:	C31H42O5
Standard InCHIKey:	XSIGSTVCMUBHQD-PDRQEGEBSA-N
Standard InCHI:	InChI=1S/C31H42O5/c1-18-13-21(35-16-18)14-19(2)22-7-9-29(5)24-15-23-26(20(3)27(33)36-23)31(10-8-25(32)34-6)17-30(24,31)12-11-28(22,29)4/h13,16,19,22-24,26H,3,7-12,14-15,17H2,1-2,4-6H3/t19-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
Canonical SMILES:	COC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3C[C@@H]3[C@H]1C(=C)C(=O)O3)(C)CC[C@@H]2[C@@H](Cc1occ(c1)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
NPO7016	Gardenia tubifera	Species	Rubiaceae	Eukaryota	Exudates			PMID[20028108]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT323	Cell Line	SW-620	Homo sapiens	IC50	>	5	ug/ml	9917284
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	5	ug/ml	22309916
NPT845	Cell Line	BT-474	Homo sapiens	IC50	>	5	ug/ml	26213786
NPT2	Others	Unspecified		IC50	>	5	ug/ml	PubChem BioAssay data set

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 NPC56731 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	252
0.1-0.2	1226
0.2-0.3	1872
0.3-0.4	3893
0.4-0.5	8405
0.5-0.6	6628
0.6-0.7	7437
0.7-0.8	1003
0.8-0.85	155
0.85-0.9	16
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9786	High Similarity	NPC93666
0.9195	High Similarity	NPC84349
0.8889	High Similarity	NPC470273
0.8865	High Similarity	NPC307401
0.8811	High Similarity	NPC56197
0.88	High Similarity	NPC471863
0.8742	High Similarity	NPC25351
0.8741	High Similarity	NPC202260
0.8701	High Similarity	NPC471003
0.8699	High Similarity	NPC199044
0.8699	High Similarity	NPC238843
0.8658	High Similarity	NPC471001
0.8649	High Similarity	NPC71821
0.8649	High Similarity	NPC224418
0.8609	High Similarity	NPC246164
0.8581	High Similarity	NPC471292
0.8571	High Similarity	NPC298190
0.8561	High Similarity	NPC59502
0.8477	Intermediate Similarity	NPC212257
0.8467	Intermediate Similarity	NPC178382
0.8467	Intermediate Similarity	NPC19747
0.8456	Intermediate Similarity	NPC470999
0.8456	Intermediate Similarity	NPC62799
0.8456	Intermediate Similarity	NPC233763
0.8451	Intermediate Similarity	NPC293253
0.8442	Intermediate Similarity	NPC104736
0.8429	Intermediate Similarity	NPC198904
0.8414	Intermediate Similarity	NPC236532
0.8411	Intermediate Similarity	NPC95526
0.8411	Intermediate Similarity	NPC234494
0.8403	Intermediate Similarity	NPC146872
0.84	Intermediate Similarity	NPC471174
0.84	Intermediate Similarity	NPC216755
0.8387	Intermediate Similarity	NPC304692
0.8378	Intermediate Similarity	NPC205071
0.8377	Intermediate Similarity	NPC141538
0.8377	Intermediate Similarity	NPC296807
0.8377	Intermediate Similarity	NPC155939
0.8366	Intermediate Similarity	NPC121615
0.8366	Intermediate Similarity	NPC471002
0.8366	Intermediate Similarity	NPC294511
0.8355	Intermediate Similarity	NPC156189
0.8355	Intermediate Similarity	NPC470997
0.8345	Intermediate Similarity	NPC170604
0.8345	Intermediate Similarity	NPC215109
0.8345	Intermediate Similarity	NPC470742
0.8323	Intermediate Similarity	NPC41880
0.8322	Intermediate Similarity	NPC471006
0.8322	Intermediate Similarity	NPC251865
0.8322	Intermediate Similarity	NPC84479
0.831	Intermediate Similarity	NPC470278
0.8301	Intermediate Similarity	NPC272590
0.8301	Intermediate Similarity	NPC116717
0.8301	Intermediate Similarity	NPC291150
0.8301	Intermediate Similarity	NPC471000
0.8289	Intermediate Similarity	NPC472654
0.8289	Intermediate Similarity	NPC211625
0.8278	Intermediate Similarity	NPC221809
0.8273	Intermediate Similarity	NPC179354
0.8269	Intermediate Similarity	NPC469847
0.8267	Intermediate Similarity	NPC290038
0.8267	Intermediate Similarity	NPC185456
0.8261	Intermediate Similarity	NPC16922
0.825	Intermediate Similarity	NPC310572
0.8248	Intermediate Similarity	NPC97566
0.8247	Intermediate Similarity	NPC33938
0.8247	Intermediate Similarity	NPC470996
0.8243	Intermediate Similarity	NPC20500
0.8239	Intermediate Similarity	NPC61967
0.8239	Intermediate Similarity	NPC126984
0.8239	Intermediate Similarity	NPC27541
0.8239	Intermediate Similarity	NPC62692
0.8235	Intermediate Similarity	NPC5180
0.8235	Intermediate Similarity	NPC228842
0.8235	Intermediate Similarity	NPC196846
0.8217	Intermediate Similarity	NPC474611
0.8207	Intermediate Similarity	NPC92941
0.8194	Intermediate Similarity	NPC98206
0.8194	Intermediate Similarity	NPC44606
0.8194	Intermediate Similarity	NPC114880
0.8194	Intermediate Similarity	NPC237259
0.8194	Intermediate Similarity	NPC34421
0.8188	Intermediate Similarity	NPC263337
0.8188	Intermediate Similarity	NPC121158
0.8182	Intermediate Similarity	NPC18135
0.8176	Intermediate Similarity	NPC476035
0.8176	Intermediate Similarity	NPC283209
0.8176	Intermediate Similarity	NPC471168
0.8176	Intermediate Similarity	NPC285567
0.8176	Intermediate Similarity	NPC14499
0.8176	Intermediate Similarity	NPC475039
0.8171	Intermediate Similarity	NPC167340
0.817	Intermediate Similarity	NPC195325
0.817	Intermediate Similarity	NPC470791
0.817	Intermediate Similarity	NPC470790
0.8169	Intermediate Similarity	NPC208389
0.8163	Intermediate Similarity	NPC476943
0.8158	Intermediate Similarity	NPC302987
0.8153	Intermediate Similarity	NPC195954
0.8153	Intermediate Similarity	NPC194499
0.8153	Intermediate Similarity	NPC88007
0.8153	Intermediate Similarity	NPC7059
0.8146	Intermediate Similarity	NPC34056
0.8141	Intermediate Similarity	NPC92979
0.8133	Intermediate Similarity	NPC267632
0.8133	Intermediate Similarity	NPC223415
0.8129	Intermediate Similarity	NPC182427
0.8129	Intermediate Similarity	NPC29695
0.8129	Intermediate Similarity	NPC308205
0.8129	Intermediate Similarity	NPC322546
0.8125	Intermediate Similarity	NPC471817
0.8125	Intermediate Similarity	NPC473982
0.8125	Intermediate Similarity	NPC276735
0.8125	Intermediate Similarity	NPC261184
0.8117	Intermediate Similarity	NPC472298
0.8113	Intermediate Similarity	NPC68848
0.8113	Intermediate Similarity	NPC472668
0.8113	Intermediate Similarity	NPC197596
0.8108	Intermediate Similarity	NPC474722
0.8108	Intermediate Similarity	NPC233707
0.8108	Intermediate Similarity	NPC90953
0.8105	Intermediate Similarity	NPC471007
0.8101	Intermediate Similarity	NPC474932
0.8099	Intermediate Similarity	NPC329707
0.8098	Intermediate Similarity	NPC475641
0.8098	Intermediate Similarity	NPC475237
0.8095	Intermediate Similarity	NPC310043
0.8085	Intermediate Similarity	NPC46536
0.8085	Intermediate Similarity	NPC74612
0.8085	Intermediate Similarity	NPC138139
0.8082	Intermediate Similarity	NPC476947
0.8071	Intermediate Similarity	NPC65735
0.8071	Intermediate Similarity	NPC188377
0.8069	Intermediate Similarity	NPC470740
0.8063	Intermediate Similarity	NPC472669
0.8058	Intermediate Similarity	NPC36255
0.8056	Intermediate Similarity	NPC61788
0.8056	Intermediate Similarity	NPC89133
0.8054	Intermediate Similarity	NPC148374
0.8052	Intermediate Similarity	NPC470998
0.805	Intermediate Similarity	NPC8389
0.805	Intermediate Similarity	NPC287559
0.8038	Intermediate Similarity	NPC470118
0.8038	Intermediate Similarity	NPC1408
0.8038	Intermediate Similarity	NPC197137
0.8038	Intermediate Similarity	NPC81405
0.8038	Intermediate Similarity	NPC246841
0.8037	Intermediate Similarity	NPC88593
0.8037	Intermediate Similarity	NPC118086
0.8027	Intermediate Similarity	NPC214572
0.8026	Intermediate Similarity	NPC247221
0.8025	Intermediate Similarity	NPC75310
0.8025	Intermediate Similarity	NPC473766
0.8025	Intermediate Similarity	NPC473753
0.8014	Intermediate Similarity	NPC471074
0.8014	Intermediate Similarity	NPC230979
0.8014	Intermediate Similarity	NPC473885
0.8013	Intermediate Similarity	NPC268905
0.8013	Intermediate Similarity	NPC470741
0.8013	Intermediate Similarity	NPC75906
0.8013	Intermediate Similarity	NPC472672
0.8012	Intermediate Similarity	NPC472664
0.8	Intermediate Similarity	NPC159927
0.8	Intermediate Similarity	NPC205765
0.8	Intermediate Similarity	NPC79571
0.8	Intermediate Similarity	NPC469335
0.8	Intermediate Similarity	NPC470792
0.8	Intermediate Similarity	NPC477404
0.8	Intermediate Similarity	NPC188649
0.8	Intermediate Similarity	NPC18986
0.8	Intermediate Similarity	NPC196864
0.8	Intermediate Similarity	NPC471166
0.8	Intermediate Similarity	NPC471167
0.7987	Intermediate Similarity	NPC140952
0.7987	Intermediate Similarity	NPC475226
0.7987	Intermediate Similarity	NPC472823
0.7975	Intermediate Similarity	NPC204663
0.7974	Intermediate Similarity	NPC346
0.7974	Intermediate Similarity	NPC262198
0.7973	Intermediate Similarity	NPC310830
0.7973	Intermediate Similarity	NPC42400
0.7972	Intermediate Similarity	NPC112706
0.7972	Intermediate Similarity	NPC476917
0.7972	Intermediate Similarity	NPC207294
0.7972	Intermediate Similarity	NPC327527
0.7972	Intermediate Similarity	NPC477040
0.7962	Intermediate Similarity	NPC253201
0.7962	Intermediate Similarity	NPC302054
0.7962	Intermediate Similarity	NPC10429
0.7961	Intermediate Similarity	NPC476944
0.7961	Intermediate Similarity	NPC142113
0.7959	Intermediate Similarity	NPC209858
0.7959	Intermediate Similarity	NPC324117
0.795	Intermediate Similarity	NPC165218
0.795	Intermediate Similarity	NPC88841
0.795	Intermediate Similarity	NPC288602
0.7949	Intermediate Similarity	NPC144010
0.7947	Intermediate Similarity	NPC52412
0.7945	Intermediate Similarity	NPC218838
0.7943	Intermediate Similarity	NPC83115

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC56731 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	253
0.1-0.2	979
0.2-0.3	1395
0.3-0.4	2497
0.4-0.5	2256
0.5-0.6	1351
0.6-0.7	375
0.7-0.8	55
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7867	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD6273	Approved
0.7799	Intermediate Similarity	NPD5761	Phase 2
0.7799	Intermediate Similarity	NPD5760	Phase 2
0.7755	Intermediate Similarity	NPD8032	Phase 2
0.7738	Intermediate Similarity	NPD6765	Approved
0.7738	Intermediate Similarity	NPD6764	Approved
0.7716	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD6784	Approved
0.7558	Intermediate Similarity	NPD6785	Approved
0.7517	Intermediate Similarity	NPD1876	Approved
0.7516	Intermediate Similarity	NPD1471	Phase 3
0.75	Intermediate Similarity	NPD2799	Discontinued
0.7414	Intermediate Similarity	NPD8434	Phase 2
0.7372	Intermediate Similarity	NPD4628	Phase 3
0.7343	Intermediate Similarity	NPD5585	Approved
0.7315	Intermediate Similarity	NPD6832	Phase 2
0.7305	Intermediate Similarity	NPD8127	Discontinued
0.7303	Intermediate Similarity	NPD6355	Discontinued
0.729	Intermediate Similarity	NPD2346	Discontinued
0.726	Intermediate Similarity	NPD3972	Approved
0.7237	Intermediate Similarity	NPD4140	Approved
0.7212	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD5327	Phase 3
0.7205	Intermediate Similarity	NPD920	Approved
0.717	Intermediate Similarity	NPD7236	Approved
0.7152	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4110	Phase 3
0.7152	Intermediate Similarity	NPD7003	Approved
0.7124	Intermediate Similarity	NPD2979	Phase 3
0.7117	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD7458	Discontinued
0.7105	Intermediate Similarity	NPD2313	Discontinued
0.7095	Intermediate Similarity	NPD4359	Approved
0.7093	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD1281	Approved
0.7071	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD2344	Approved
0.707	Intermediate Similarity	NPD5762	Approved
0.707	Intermediate Similarity	NPD5763	Approved
0.7063	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD6663	Approved
0.7055	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD3748	Approved
0.7048	Intermediate Similarity	NPD7819	Suspended
0.7044	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD1241	Discontinued
0.7013	Intermediate Similarity	NPD4307	Phase 2
0.7007	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD2438	Suspended
0.7	Intermediate Similarity	NPD3267	Approved
0.7	Intermediate Similarity	NPD3266	Approved
0.6986	Remote Similarity	NPD5691	Approved
0.6981	Remote Similarity	NPD1243	Approved
0.6975	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6599	Discontinued
0.697	Remote Similarity	NPD7028	Phase 2
0.6968	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD6002	Phase 3
0.6962	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD6005	Phase 3
0.6962	Remote Similarity	NPD6004	Phase 3
0.6962	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD6808	Phase 2
0.6954	Remote Similarity	NPD2798	Approved
0.6951	Remote Similarity	NPD7239	Suspended
0.6948	Remote Similarity	NPD4870	Approved
0.6939	Remote Similarity	NPD17	Approved
0.6933	Remote Similarity	NPD1283	Approved
0.6923	Remote Similarity	NPD6353	Approved
0.6909	Remote Similarity	NPD3226	Approved
0.6908	Remote Similarity	NPD5736	Approved
0.6899	Remote Similarity	NPD2531	Phase 2
0.6899	Remote Similarity	NPD2796	Approved
0.6899	Remote Similarity	NPD2935	Discontinued
0.6894	Remote Similarity	NPD2309	Approved
0.6894	Remote Similarity	NPD3887	Approved
0.6887	Remote Similarity	NPD2797	Approved
0.6883	Remote Similarity	NPD3268	Approved
0.6882	Remote Similarity	NPD919	Approved
0.6871	Remote Similarity	NPD1651	Approved
0.6859	Remote Similarity	NPD5735	Approved
0.6845	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD5494	Approved
0.6842	Remote Similarity	NPD5647	Approved
0.6836	Remote Similarity	NPD6559	Discontinued
0.6835	Remote Similarity	NPD4308	Phase 3
0.6832	Remote Similarity	NPD3750	Approved
0.6832	Remote Similarity	NPD8166	Discontinued
0.6818	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.68	Remote Similarity	NPD1608	Approved
0.6792	Remote Similarity	NPD4476	Approved
0.6792	Remote Similarity	NPD1551	Phase 2
0.6792	Remote Similarity	NPD4477	Approved
0.6786	Remote Similarity	NPD6279	Approved
0.6786	Remote Similarity	NPD6280	Approved
0.6774	Remote Similarity	NPD6798	Discontinued
0.6774	Remote Similarity	NPD3764	Approved
0.6768	Remote Similarity	NPD2533	Approved
0.6768	Remote Similarity	NPD2532	Approved
0.6768	Remote Similarity	NPD2534	Approved
0.6765	Remote Similarity	NPD4966	Approved
0.6765	Remote Similarity	NPD4965	Approved
0.6765	Remote Similarity	NPD4967	Phase 2
0.6757	Remote Similarity	NPD3024	Approved
0.6757	Remote Similarity	NPD3025	Approved
0.6752	Remote Similarity	NPD4618	Approved
0.6752	Remote Similarity	NPD4622	Approved
0.6732	Remote Similarity	NPD1019	Discontinued
0.6732	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD6873	Phase 2
0.6725	Remote Similarity	NPD3749	Approved
0.6725	Remote Similarity	NPD7075	Discontinued
0.6711	Remote Similarity	NPD1778	Approved
0.6711	Remote Similarity	NPD4626	Approved
0.671	Remote Similarity	NPD7095	Approved
0.6709	Remote Similarity	NPD6653	Approved
0.6707	Remote Similarity	NPD6799	Approved
0.669	Remote Similarity	NPD2182	Approved
0.6689	Remote Similarity	NPD9717	Approved
0.6688	Remote Similarity	NPD4060	Phase 1
0.6687	Remote Similarity	NPD6099	Approved
0.6687	Remote Similarity	NPD6100	Approved
0.6686	Remote Similarity	NPD6234	Discontinued
0.6685	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3026	Approved
0.6667	Remote Similarity	NPD3134	Approved
0.6667	Remote Similarity	NPD3496	Discontinued
0.6667	Remote Similarity	NPD5688	Approved
0.6667	Remote Similarity	NPD1203	Approved
0.6667	Remote Similarity	NPD6362	Approved
0.6667	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7097	Phase 1
0.6667	Remote Similarity	NPD5689	Approved
0.6667	Remote Similarity	NPD7768	Phase 2
0.6667	Remote Similarity	NPD3023	Approved
0.6667	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD1933	Approved
0.6646	Remote Similarity	NPD2353	Approved
0.6646	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD7411	Suspended
0.6624	Remote Similarity	NPD7961	Discontinued
0.6623	Remote Similarity	NPD1611	Approved
0.6623	Remote Similarity	NPD6287	Discontinued
0.6621	Remote Similarity	NPD7094	Approved
0.6621	Remote Similarity	NPD6858	Approved
0.6621	Remote Similarity	NPD5535	Approved
0.6609	Remote Similarity	NPD7199	Phase 2
0.6609	Remote Similarity	NPD1247	Approved
0.6608	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD2649	Approved
0.6607	Remote Similarity	NPD2651	Approved
0.6605	Remote Similarity	NPD2897	Discontinued
0.6605	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6605	Remote Similarity	NPD5958	Discontinued
0.6605	Remote Similarity	NPD4534	Discontinued
0.66	Remote Similarity	NPD2932	Approved
0.66	Remote Similarity	NPD3019	Approved
0.6588	Remote Similarity	NPD6801	Discontinued
0.6588	Remote Similarity	NPD37	Approved
0.6587	Remote Similarity	NPD3869	Phase 3
0.6587	Remote Similarity	NPD3873	Phase 3
0.6587	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD3140	Approved
0.6582	Remote Similarity	NPD3142	Approved
0.6577	Remote Similarity	NPD1894	Discontinued
0.6575	Remote Similarity	NPD8313	Approved
0.6575	Remote Similarity	NPD8312	Approved
0.6573	Remote Similarity	NPD5844	Phase 1
0.6571	Remote Similarity	NPD7315	Approved
0.657	Remote Similarity	NPD7057	Phase 3
0.657	Remote Similarity	NPD7058	Phase 2
0.657	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6564	Remote Similarity	NPD2800	Approved
0.6561	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6561	Remote Similarity	NPD411	Approved
0.6558	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD7440	Discontinued
0.6541	Remote Similarity	NPD447	Suspended
0.6538	Remote Similarity	NPD2614	Approved
0.6534	Remote Similarity	NPD3926	Phase 2
0.6534	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD6677	Suspended
0.6529	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6527	Remote Similarity	NPD5049	Phase 3
0.6526	Remote Similarity	NPD4107	Approved
0.6522	Remote Similarity	NPD7033	Discontinued
0.6519	Remote Similarity	NPD6233	Phase 2
0.6519	Remote Similarity	NPD4062	Phase 3
0.6517	Remote Similarity	NPD7228	Approved
0.6517	Remote Similarity	NPD7799	Discontinued
0.6516	Remote Similarity	NPD4624	Approved
0.6512	Remote Similarity	NPD5402	Approved
0.6512	Remote Similarity	NPD5977	Approved
0.6512	Remote Similarity	NPD5978	Approved
0.6506	Remote Similarity	NPD6143	Clinical (unspecified phase)

Structure

NPC56731 OpenBabel07101719132D 36 41 0 0 1 0 0 0 0 0999 V2000 7.6769 0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 -2.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.1045 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 2.9345 -3.0827 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 1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2157 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -1.9612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 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 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 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 -2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -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 6.3497 -1.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 3 20 2 0 0 0 0 4 28 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 21 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 19 2 1 1 0 0 0 19 22 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 35 1 0 0 0 0 22 28 1 1 0 0 0 23 15 1 1 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 29 1 6 0 0 0 24 30 1 0 0 0 0 25 32 2 0 0 0 0 25 34 1 0 0 0 0 26 31 1 1 0 0 0 27 33 2 0 0 0 0 27 36 1 0 0 0 0 28 29 1 1 0 0 0 29 5 1 6 0 0 0 30 31 1 6 0 0 0 31 10 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44627502
ChEMBL	CHEMBL1087270
ZINC

Physicochemical Properties

Molecular Weight:	494.30
ALogP:	1.8258
MLogP:	4.32
XLogP:	8.433
# Rotatable Bonds:	12
Polar Surface Area:	65.74
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	36

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