NPASS Natural Product

Natural Product: NPC84349

Natural Product ID:	NPC84349
Common Name:	Gardenoin C
IUPAC Name:
Synonyms:	Gardenoin C
Molecular Formula:	C31H42O6
Standard InCHIKey:	FJVVMVXJORAJAZ-WIOZPYIDSA-N
Standard InCHI:	InChI=1S/C31H42O6/c1-17-13-20(36-15-17)14-18(2)21-7-9-29(5)26-24(33)25-23(19(3)27(34)37-25)30(10-8-22(32)35-6)16-31(26,30)12-11-28(21,29)4/h13,15,18,21,23-26,33H,3,7-12,14,16H2,1-2,4-6H3/t18-,21-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1
Canonical SMILES:	COC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3[C@H]([C@@H]3[C@H]1C(=C)C(=O)O3)O)(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	=	2.5	ug/ml	19805556
NPT845	Cell Line	BT-474	Homo sapiens	IC50	>	5	ug/ml	22037378
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	2.8	ug/ml	26327273
NPT2	Others	Unspecified		IC50	=	4.4	ug/ml	22902655
NPT2	Others	Unspecified		IC50	>	5	ug/ml	22902655

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 NPC84349 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	1005
0.2-0.3	1954
0.3-0.4	3459
0.4-0.5	7013
0.5-0.6	6912
0.6-0.7	7717
0.7-0.8	2297
0.8-0.85	215
0.85-0.9	56
0.9-0.95	9
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9396	High Similarity	NPC93666
0.9195	High Similarity	NPC56731
0.9156	High Similarity	NPC296807
0.9156	High Similarity	NPC141538
0.9156	High Similarity	NPC155939
0.915	High Similarity	NPC294511
0.915	High Similarity	NPC121615
0.9026	High Similarity	NPC470996
0.902	High Similarity	NPC196846
0.8954	High Similarity	NPC234494
0.8931	High Similarity	NPC283209
0.8917	High Similarity	NPC194499
0.8896	High Similarity	NPC228842
0.8868	High Similarity	NPC471003
0.8831	High Similarity	NPC471001
0.8824	High Similarity	NPC71821
0.8812	High Similarity	NPC285567
0.8797	High Similarity	NPC7059
0.8797	High Similarity	NPC88007
0.8797	High Similarity	NPC197137
0.879	High Similarity	NPC92979
0.8782	High Similarity	NPC33938
0.8782	High Similarity	NPC246164
0.8774	High Similarity	NPC470997
0.8765	High Similarity	NPC310572
0.875	High Similarity	NPC470792
0.875	High Similarity	NPC68848
0.875	High Similarity	NPC18986
0.875	High Similarity	NPC79571
0.8726	High Similarity	NPC34421
0.8726	High Similarity	NPC237259
0.8726	High Similarity	NPC98206
0.872	High Similarity	NPC475641
0.872	High Similarity	NPC475237
0.8701	High Similarity	NPC471174
0.8701	High Similarity	NPC216755
0.8688	High Similarity	NPC8389
0.8688	High Similarity	NPC287559
0.8679	High Similarity	NPC195954
0.8679	High Similarity	NPC304692
0.8662	High Similarity	NPC268905
0.8659	High Similarity	NPC118086
0.8654	High Similarity	NPC212257
0.8645	High Similarity	NPC471007
0.8642	High Similarity	NPC261184
0.8636	High Similarity	NPC470999
0.8634	High Similarity	NPC188649
0.8625	High Similarity	NPC475226
0.8625	High Similarity	NPC472671
0.8616	High Similarity	NPC104736
0.859	High Similarity	NPC69647
0.859	High Similarity	NPC125182
0.859	High Similarity	NPC472654
0.8589	High Similarity	NPC121995
0.8581	High Similarity	NPC302987
0.858	High Similarity	NPC288602
0.858	High Similarity	NPC88841
0.8562	High Similarity	NPC470119
0.8562	High Similarity	NPC475066
0.8562	High Similarity	NPC470118
0.8562	High Similarity	NPC214495
0.8544	High Similarity	NPC471002
0.8509	High Similarity	NPC474611
0.8506	High Similarity	NPC251865
0.85	High Similarity	NPC41880
0.8494	Intermediate Similarity	NPC285227
0.8491	Intermediate Similarity	NPC114880
0.8491	Intermediate Similarity	NPC253201
0.8491	Intermediate Similarity	NPC302054
0.8485	Intermediate Similarity	NPC472673
0.8485	Intermediate Similarity	NPC296558
0.8481	Intermediate Similarity	NPC471000
0.8481	Intermediate Similarity	NPC116717
0.8481	Intermediate Similarity	NPC291150
0.8476	Intermediate Similarity	NPC475779
0.8476	Intermediate Similarity	NPC277618
0.8471	Intermediate Similarity	NPC470998
0.8471	Intermediate Similarity	NPC211625
0.8471	Intermediate Similarity	NPC195325
0.8462	Intermediate Similarity	NPC255414
0.8462	Intermediate Similarity	NPC11062
0.8447	Intermediate Similarity	NPC299038
0.8447	Intermediate Similarity	NPC472776
0.8447	Intermediate Similarity	NPC472778
0.8447	Intermediate Similarity	NPC472777
0.8434	Intermediate Similarity	NPC470995
0.8428	Intermediate Similarity	NPC472672
0.8421	Intermediate Similarity	NPC202260
0.8418	Intermediate Similarity	NPC5180
0.8415	Intermediate Similarity	NPC27541
0.8415	Intermediate Similarity	NPC62692
0.8415	Intermediate Similarity	NPC61967
0.8415	Intermediate Similarity	NPC126984
0.8395	Intermediate Similarity	NPC116639
0.8395	Intermediate Similarity	NPC475967
0.8395	Intermediate Similarity	NPC472823
0.8377	Intermediate Similarity	NPC263337
0.8377	Intermediate Similarity	NPC121158
0.8366	Intermediate Similarity	NPC56197
0.8365	Intermediate Similarity	NPC18135
0.8365	Intermediate Similarity	NPC272590
0.8364	Intermediate Similarity	NPC307781
0.8364	Intermediate Similarity	NPC472670
0.8354	Intermediate Similarity	NPC471168
0.8344	Intermediate Similarity	NPC470789
0.8333	Intermediate Similarity	NPC469847
0.8333	Intermediate Similarity	NPC34056
0.8333	Intermediate Similarity	NPC185456
0.8333	Intermediate Similarity	NPC5676
0.8323	Intermediate Similarity	NPC25351
0.8323	Intermediate Similarity	NPC75310
0.8313	Intermediate Similarity	NPC270312
0.8313	Intermediate Similarity	NPC182427
0.8313	Intermediate Similarity	NPC29695
0.8313	Intermediate Similarity	NPC472651
0.8313	Intermediate Similarity	NPC75906
0.8313	Intermediate Similarity	NPC308205
0.8313	Intermediate Similarity	NPC322546
0.8303	Intermediate Similarity	NPC56358
0.8293	Intermediate Similarity	NPC472668
0.8293	Intermediate Similarity	NPC5741
0.8291	Intermediate Similarity	NPC19747
0.8289	Intermediate Similarity	NPC170604
0.8289	Intermediate Similarity	NPC215109
0.8282	Intermediate Similarity	NPC140952
0.828	Intermediate Similarity	NPC62799
0.8278	Intermediate Similarity	NPC476947
0.8274	Intermediate Similarity	NPC159232
0.8274	Intermediate Similarity	NPC294512
0.8269	Intermediate Similarity	NPC238843
0.8269	Intermediate Similarity	NPC199044
0.8266	Intermediate Similarity	NPC247563
0.8266	Intermediate Similarity	NPC242068
0.8266	Intermediate Similarity	NPC105395
0.8263	Intermediate Similarity	NPC472766
0.8263	Intermediate Similarity	NPC472765
0.8263	Intermediate Similarity	NPC472652
0.8263	Intermediate Similarity	NPC271235
0.8261	Intermediate Similarity	NPC471863
0.8253	Intermediate Similarity	NPC472141
0.8247	Intermediate Similarity	NPC67003
0.8247	Intermediate Similarity	NPC148374
0.8242	Intermediate Similarity	NPC476035
0.8242	Intermediate Similarity	NPC475039
0.8242	Intermediate Similarity	NPC472773
0.8242	Intermediate Similarity	NPC472669
0.8242	Intermediate Similarity	NPC14499
0.8232	Intermediate Similarity	NPC472299
0.8228	Intermediate Similarity	NPC224418
0.8221	Intermediate Similarity	NPC81405
0.821	Intermediate Similarity	NPC214541
0.821	Intermediate Similarity	NPC44675
0.8205	Intermediate Similarity	NPC470273
0.8205	Intermediate Similarity	NPC243577
0.8205	Intermediate Similarity	NPC205071
0.8204	Intermediate Similarity	NPC472764
0.8204	Intermediate Similarity	NPC476850
0.8204	Intermediate Similarity	NPC41689
0.8204	Intermediate Similarity	NPC476861
0.8199	Intermediate Similarity	NPC475777
0.8198	Intermediate Similarity	NPC470938
0.8193	Intermediate Similarity	NPC472664
0.8193	Intermediate Similarity	NPC123088
0.8193	Intermediate Similarity	NPC276551
0.8187	Intermediate Similarity	NPC156189
0.8187	Intermediate Similarity	NPC472665
0.8182	Intermediate Similarity	NPC69028
0.8182	Intermediate Similarity	NPC5079
0.8182	Intermediate Similarity	NPC200782
0.8182	Intermediate Similarity	NPC472771
0.8182	Intermediate Similarity	NPC471166
0.8182	Intermediate Similarity	NPC471167
0.8182	Intermediate Similarity	NPC90953
0.8176	Intermediate Similarity	NPC471437
0.8176	Intermediate Similarity	NPC236004
0.8176	Intermediate Similarity	NPC94763
0.8176	Intermediate Similarity	NPC469576
0.8171	Intermediate Similarity	NPC307383
0.817	Intermediate Similarity	NPC307401
0.8165	Intermediate Similarity	NPC471292
0.8155	Intermediate Similarity	NPC471397
0.8155	Intermediate Similarity	NPC255787
0.8153	Intermediate Similarity	NPC84479
0.8148	Intermediate Similarity	NPC178932
0.8148	Intermediate Similarity	NPC57998
0.8146	Intermediate Similarity	NPC293253
0.8146	Intermediate Similarity	NPC218838
0.8144	Intermediate Similarity	NPC214600
0.8144	Intermediate Similarity	NPC470875
0.8144	Intermediate Similarity	NPC86800
0.8141	Intermediate Similarity	NPC52412
0.8133	Intermediate Similarity	NPC292389
0.8133	Intermediate Similarity	NPC469338
0.8133	Intermediate Similarity	NPC472139
0.8133	Intermediate Similarity	NPC234660
0.8133	Intermediate Similarity	NPC165218
0.8133	Intermediate Similarity	NPC477405
0.8133	Intermediate Similarity	NPC51568
0.8129	Intermediate Similarity	NPC469633
0.8129	Intermediate Similarity	NPC56953

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC84349 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	249
0.1-0.2	831
0.2-0.3	1603
0.3-0.4	2531
0.4-0.5	2193
0.5-0.6	1226
0.6-0.7	461
0.7-0.8	61
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8129	Intermediate Similarity	NPD6765	Approved
0.8129	Intermediate Similarity	NPD6764	Approved
0.8103	Intermediate Similarity	NPD8434	Phase 2
0.8098	Intermediate Similarity	NPD5761	Phase 2
0.8098	Intermediate Similarity	NPD5760	Phase 2
0.8025	Intermediate Similarity	NPD4628	Phase 3
0.7943	Intermediate Similarity	NPD6785	Approved
0.7943	Intermediate Similarity	NPD6784	Approved
0.7798	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD8127	Discontinued
0.7669	Intermediate Similarity	NPD6273	Approved
0.761	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5762	Approved
0.75	Intermediate Similarity	NPD5763	Approved
0.7405	Intermediate Similarity	NPD6355	Discontinued
0.7381	Intermediate Similarity	NPD6599	Discontinued
0.7353	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD7458	Discontinued
0.7301	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD7199	Phase 2
0.7289	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7236	Approved
0.7267	Intermediate Similarity	NPD2799	Discontinued
0.7256	Intermediate Similarity	NPD4110	Phase 3
0.7256	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD7819	Suspended
0.7225	Intermediate Similarity	NPD7075	Discontinued
0.7222	Intermediate Similarity	NPD6559	Discontinued
0.7178	Intermediate Similarity	NPD1471	Phase 3
0.717	Intermediate Similarity	NPD8032	Phase 2
0.7168	Intermediate Similarity	NPD4965	Approved
0.7168	Intermediate Similarity	NPD4967	Phase 2
0.7168	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD4966	Approved
0.7151	Intermediate Similarity	NPD5844	Phase 1
0.7127	Intermediate Similarity	NPD7685	Pre-registration
0.7126	Intermediate Similarity	NPD6799	Approved
0.7125	Intermediate Similarity	NPD4140	Approved
0.7119	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD920	Approved
0.7093	Intermediate Similarity	NPD6801	Discontinued
0.7086	Intermediate Similarity	NPD919	Approved
0.7086	Intermediate Similarity	NPD6234	Discontinued
0.7081	Intermediate Similarity	NPD5735	Approved
0.7076	Intermediate Similarity	NPD7028	Phase 2
0.7073	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6002	Phase 3
0.7073	Intermediate Similarity	NPD6005	Phase 3
0.7073	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6004	Phase 3
0.7073	Intermediate Similarity	NPD2344	Approved
0.7073	Intermediate Similarity	NPD2346	Discontinued
0.707	Intermediate Similarity	NPD5647	Approved
0.7069	Intermediate Similarity	NPD3882	Suspended
0.7059	Intermediate Similarity	NPD7239	Suspended
0.705	Intermediate Similarity	NPD8404	Phase 2
0.7048	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD5494	Approved
0.7032	Intermediate Similarity	NPD1608	Approved
0.7024	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD3226	Approved
0.7018	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7228	Approved
0.7	Intermediate Similarity	NPD3818	Discontinued
0.7	Intermediate Similarity	NPD7799	Discontinued
0.6994	Remote Similarity	NPD37	Approved
0.6982	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD2532	Approved
0.6982	Remote Similarity	NPD2534	Approved
0.6982	Remote Similarity	NPD2533	Approved
0.6964	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD7497	Discontinued
0.6957	Remote Similarity	NPD8312	Approved
0.6957	Remote Similarity	NPD8313	Approved
0.6954	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD8166	Discontinued
0.6946	Remote Similarity	NPD7003	Approved
0.6944	Remote Similarity	NPD7473	Discontinued
0.6943	Remote Similarity	NPD1876	Approved
0.6933	Remote Similarity	NPD6653	Approved
0.6932	Remote Similarity	NPD3749	Approved
0.6923	Remote Similarity	NPD3972	Approved
0.6914	Remote Similarity	NPD3817	Phase 2
0.6909	Remote Similarity	NPD6099	Approved
0.6909	Remote Similarity	NPD6100	Approved
0.6905	Remote Similarity	NPD2309	Approved
0.6897	Remote Similarity	NPD1934	Approved
0.6894	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD2313	Discontinued
0.6894	Remote Similarity	NPD6798	Discontinued
0.6889	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD1243	Approved
0.6885	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD4380	Phase 2
0.6855	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD6663	Approved
0.6848	Remote Similarity	NPD7240	Approved
0.6848	Remote Similarity	NPD7033	Discontinued
0.6845	Remote Similarity	NPD3750	Approved
0.6839	Remote Similarity	NPD7411	Suspended
0.6839	Remote Similarity	NPD17	Approved
0.6836	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7095	Approved
0.6826	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5402	Approved
0.6816	Remote Similarity	NPD1247	Approved
0.6813	Remote Similarity	NPD9494	Approved
0.681	Remote Similarity	NPD4060	Phase 1
0.6807	Remote Similarity	NPD2796	Approved
0.6807	Remote Similarity	NPD1551	Phase 2
0.6805	Remote Similarity	NPD3887	Approved
0.6805	Remote Similarity	NPD2354	Approved
0.6802	Remote Similarity	NPD5403	Approved
0.6802	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.679	Remote Similarity	NPD3268	Approved
0.679	Remote Similarity	NPD3764	Approved
0.6789	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD2800	Approved
0.6784	Remote Similarity	NPD5401	Approved
0.6778	Remote Similarity	NPD7315	Approved
0.6778	Remote Similarity	NPD6232	Discontinued
0.6774	Remote Similarity	NPD5585	Approved
0.6772	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.677	Remote Similarity	NPD6832	Phase 2
0.6761	Remote Similarity	NPD1465	Phase 2
0.6761	Remote Similarity	NPD2801	Approved
0.6747	Remote Similarity	NPD3748	Approved
0.674	Remote Similarity	NPD3926	Phase 2
0.6739	Remote Similarity	NPD7074	Phase 3
0.6735	Remote Similarity	NPD3057	Approved
0.6731	Remote Similarity	NPD1778	Approved
0.673	Remote Similarity	NPD1283	Approved
0.6727	Remote Similarity	NPD6353	Approved
0.6726	Remote Similarity	NPD1549	Phase 2
0.6726	Remote Similarity	NPD4534	Discontinued
0.6726	Remote Similarity	NPD5958	Discontinued
0.6724	Remote Similarity	NPD2651	Approved
0.6724	Remote Similarity	NPD2649	Approved
0.6723	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD4107	Approved
0.6708	Remote Similarity	NPD5736	Approved
0.6707	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD2935	Discontinued
0.6707	Remote Similarity	NPD2438	Suspended
0.6707	Remote Similarity	NPD3620	Phase 2
0.6703	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD6166	Phase 2
0.6703	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD7097	Phase 1
0.6687	Remote Similarity	NPD2797	Approved
0.6686	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD7229	Phase 3
0.6685	Remote Similarity	NPD7057	Phase 3
0.6685	Remote Similarity	NPD7054	Approved
0.6685	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6685	Remote Similarity	NPD7058	Phase 2
0.6685	Remote Similarity	NPD6808	Phase 2
0.6685	Remote Similarity	NPD7768	Phase 2
0.6667	Remote Similarity	NPD5327	Phase 3
0.6667	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD230	Phase 1
0.6667	Remote Similarity	NPD8150	Discontinued
0.6667	Remote Similarity	NPD8455	Phase 2
0.6667	Remote Similarity	NPD447	Suspended
0.665	Remote Similarity	NPD3533	Approved
0.665	Remote Similarity	NPD2972	Approved
0.665	Remote Similarity	NPD2491	Approved
0.6649	Remote Similarity	NPD8407	Phase 2
0.6649	Remote Similarity	NPD7472	Approved
0.6648	Remote Similarity	NPD6386	Approved
0.6648	Remote Similarity	NPD6385	Approved
0.6648	Remote Similarity	NPD6677	Suspended
0.6647	Remote Similarity	NPD4308	Phase 3
0.6647	Remote Similarity	NPD5049	Phase 3
0.6647	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD2798	Approved
0.6646	Remote Similarity	NPD6233	Phase 2
0.6646	Remote Similarity	NPD4062	Phase 3
0.6631	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.663	Remote Similarity	NPD6620	Discovery
0.663	Remote Similarity	NPD3751	Discontinued
0.663	Remote Similarity	NPD2163	Approved
0.663	Remote Similarity	NPD6959	Discontinued
0.663	Remote Similarity	NPD7177	Discontinued
0.6627	Remote Similarity	NPD2424	Discontinued
0.6624	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD7157	Approved
0.6612	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6611	Remote Similarity	NPD6315	Phase 2
0.6607	Remote Similarity	NPD4477	Approved
0.6607	Remote Similarity	NPD4476	Approved
0.6606	Remote Similarity	NPD2979	Phase 3
0.6603	Remote Similarity	NPD9545	Approved
0.6599	Remote Similarity	NPD4482	Phase 3
0.6593	Remote Similarity	NPD3787	Discontinued

Structure

NPC84349 OpenBabel07101718302D 37 42 0 0 1 0 0 0 0 0999 V2000 7.6233 2.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 1.6045 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 2.0685 2.5827 0.0000 C 0 0 0 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 1.0739 2.4781 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 2.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 1.1874 0.0000 C 0 0 0 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 6.7098 2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 1.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 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 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 -4.2709 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5074 1.0829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 3 19 2 0 0 0 0 4 28 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 2 1 1 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 36 1 0 0 0 0 21 28 1 6 0 0 0 22 32 2 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 6 0 0 0 25 37 1 6 0 0 0 26 29 1 1 0 0 0 26 31 1 0 0 0 0 27 34 2 0 0 0 0 27 37 1 0 0 0 0 28 29 1 6 0 0 0 29 5 1 1 0 0 0 30 31 1 1 0 0 0 31 12 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44627503
ChEMBL	CHEMBL1076828
ZINC

Physicochemical Properties

Molecular Weight:	510.30
ALogP:	1.0595
MLogP:	4.21
XLogP:	6.981
# Rotatable Bonds:	13
Polar Surface Area:	85.97
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	37

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