NPASS Natural Product

Natural Product: NPC469850

Natural Product ID:	NPC469850
Common Name:	Cipadesin O
IUPAC Name:
Synonyms:	Cipadesin O
Molecular Formula:	C32H40O9
Standard InCHIKey:	TVTLDMQYMFTWRY-VSMKCZCLSA-N
Standard InCHI:	InChI=1S/C32H40O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h9-10,12,15-16,19-20,23,25-27H,8,11,13-14H2,1-7H3/t16?,19-,20+,23+,25-,26+,27+,30+,31+,32+/m0/s1
Canonical SMILES:	COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(CC)C)[C@H]2C(=O)[C@]1(C)C1=CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)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
NPO14263	Cipadessa baccifera	Species	Meliaceae	Eukaryota	Leaves			PMID[20666364]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	27019296
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	27019296
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	27019296
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	27019296
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	21049906

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 NPC469850 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	282
0.1-0.2	1186
0.2-0.3	2090
0.3-0.4	4156
0.4-0.5	7155
0.5-0.6	7486
0.6-0.7	6584
0.7-0.8	1597
0.8-0.85	169
0.85-0.9	113
0.9-0.95	67
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9726	High Similarity	NPC469335
0.9726	High Similarity	NPC159927
0.9592	High Similarity	NPC196864
0.9592	High Similarity	NPC477404
0.9477	High Similarity	NPC476197
0.947	High Similarity	NPC286722
0.947	High Similarity	NPC472283
0.9467	High Similarity	NPC469336
0.9412	High Similarity	NPC470939
0.9408	High Similarity	NPC473473
0.9408	High Similarity	NPC475295
0.9404	High Similarity	NPC209364
0.9404	High Similarity	NPC60973
0.94	High Similarity	NPC178932
0.9342	High Similarity	NPC167142
0.9329	High Similarity	NPC476122
0.9295	High Similarity	NPC472282
0.9295	High Similarity	NPC473753
0.9295	High Similarity	NPC473766
0.9295	High Similarity	NPC173516
0.929	High Similarity	NPC469849
0.9281	High Similarity	NPC237155
0.9276	High Similarity	NPC107646
0.9257	High Similarity	NPC221809
0.9236	High Similarity	NPC160651
0.9236	High Similarity	NPC471397
0.9231	High Similarity	NPC470875
0.9226	High Similarity	NPC469338
0.9226	High Similarity	NPC292389
0.9221	High Similarity	NPC305016
0.9221	High Similarity	NPC25255
0.9221	High Similarity	NPC475381
0.9216	High Similarity	NPC472772
0.9211	High Similarity	NPC476262
0.9211	High Similarity	NPC264943
0.9205	High Similarity	NPC476201
0.9205	High Similarity	NPC469503
0.9184	High Similarity	NPC142113
0.9167	High Similarity	NPC470940
0.9167	High Similarity	NPC476857
0.9167	High Similarity	NPC476858
0.9167	High Similarity	NPC476856
0.9167	High Similarity	NPC276551
0.9161	High Similarity	NPC193798
0.9161	High Similarity	NPC5079
0.9161	High Similarity	NPC69028
0.915	High Similarity	NPC126723
0.915	High Similarity	NPC263265
0.9145	High Similarity	NPC282445
0.9139	High Similarity	NPC18135
0.9128	High Similarity	NPC470941
0.9103	High Similarity	NPC477405
0.9103	High Similarity	NPC469846
0.9103	High Similarity	NPC51568
0.9103	High Similarity	NPC234660
0.9097	High Similarity	NPC472653
0.9091	High Similarity	NPC249021
0.9079	High Similarity	NPC75906
0.906	High Similarity	NPC262198
0.9051	High Similarity	NPC476850
0.9051	High Similarity	NPC476853
0.9051	High Similarity	NPC476861
0.9045	High Similarity	NPC476860
0.9045	High Similarity	NPC123088
0.9038	High Similarity	NPC329938
0.9038	High Similarity	NPC472771
0.9038	High Similarity	NPC197596
0.9032	High Similarity	NPC474932
0.9032	High Similarity	NPC477403
0.902	High Similarity	NPC57998
0.902	High Similarity	NPC30222
0.8987	High Similarity	NPC23387
0.8981	High Similarity	NPC472773
0.8981	High Similarity	NPC419
0.8981	High Similarity	NPC302369
0.8981	High Similarity	NPC39986
0.8981	High Similarity	NPC134254
0.8974	High Similarity	NPC191828
0.8974	High Similarity	NPC477402
0.8974	High Similarity	NPC335761
0.8961	High Similarity	NPC35000
0.8947	High Similarity	NPC156189
0.8947	High Similarity	NPC46551
0.8938	High Similarity	NPC302392
0.8917	High Similarity	NPC471166
0.8917	High Similarity	NPC471167
0.8917	High Similarity	NPC263432
0.8917	High Similarity	NPC96443
0.8917	High Similarity	NPC82851
0.8917	High Similarity	NPC290400
0.891	High Similarity	NPC307383
0.891	High Similarity	NPC473368
0.8904	High Similarity	NPC476943
0.8903	High Similarity	NPC204663
0.8882	High Similarity	NPC470791
0.8882	High Similarity	NPC470790
0.8861	High Similarity	NPC224394
0.8861	High Similarity	NPC663
0.8846	High Similarity	NPC173544
0.8846	High Similarity	NPC195131
0.8846	High Similarity	NPC299038
0.8836	High Similarity	NPC310830
0.8816	High Similarity	NPC19747
0.8812	High Similarity	NPC472774
0.8812	High Similarity	NPC472775
0.8808	High Similarity	NPC471292
0.8805	High Similarity	NPC470182
0.8797	High Similarity	NPC149896
0.8797	High Similarity	NPC117986
0.8797	High Similarity	NPC200782
0.8782	High Similarity	NPC469485
0.8776	High Similarity	NPC220094
0.8758	High Similarity	NPC472652
0.8758	High Similarity	NPC329180
0.8758	High Similarity	NPC271235
0.8742	High Similarity	NPC471168
0.8742	High Similarity	NPC472669
0.8742	High Similarity	NPC165218
0.8733	High Similarity	NPC223415
0.8726	High Similarity	NPC187149
0.872	High Similarity	NPC167340
0.8718	High Similarity	NPC44675
0.8718	High Similarity	NPC281258
0.8718	High Similarity	NPC214541
0.8712	High Similarity	NPC469848
0.8696	High Similarity	NPC472651
0.8688	High Similarity	NPC271657
0.8684	High Similarity	NPC346
0.8679	High Similarity	NPC18347
0.8679	High Similarity	NPC472767
0.8679	High Similarity	NPC211777
0.8679	High Similarity	NPC207978
0.8679	High Similarity	NPC6326
0.8679	High Similarity	NPC472668
0.8675	High Similarity	NPC86935
0.8675	High Similarity	NPC476944
0.8675	High Similarity	NPC199044
0.8675	High Similarity	NPC238843
0.8671	High Similarity	NPC474611
0.8667	High Similarity	NPC121158
0.8662	High Similarity	NPC41880
0.8645	High Similarity	NPC116717
0.8636	High Similarity	NPC195325
0.8636	High Similarity	NPC472654
0.8634	High Similarity	NPC475779
0.8634	High Similarity	NPC478178
0.8627	High Similarity	NPC250228
0.8625	High Similarity	NPC198047
0.8618	High Similarity	NPC41182
0.8609	High Similarity	NPC470741
0.8608	High Similarity	NPC45101
0.8608	High Similarity	NPC469847
0.8608	High Similarity	NPC261597
0.8608	High Similarity	NPC36655
0.86	High Similarity	NPC20500
0.8599	High Similarity	NPC92979
0.8581	High Similarity	NPC310043
0.858	High Similarity	NPC100333
0.858	High Similarity	NPC476224
0.8562	High Similarity	NPC188649
0.8562	High Similarity	NPC62799
0.8553	High Similarity	NPC262872
0.8553	High Similarity	NPC475967
0.8553	High Similarity	NPC251865
0.8544	High Similarity	NPC175964
0.8544	High Similarity	NPC471169
0.8535	High Similarity	NPC114880
0.8533	High Similarity	NPC56197
0.8528	High Similarity	NPC327922
0.8526	High Similarity	NPC272590
0.8519	High Similarity	NPC472141
0.8519	High Similarity	NPC149945
0.8519	High Similarity	NPC97574
0.8519	High Similarity	NPC93172
0.8519	High Similarity	NPC121995
0.8516	High Similarity	NPC211625
0.8516	High Similarity	NPC471001
0.8514	High Similarity	NPC214572
0.8509	High Similarity	NPC288602
0.8509	High Similarity	NPC472139
0.8509	High Similarity	NPC88841
0.8506	High Similarity	NPC471174
0.8506	High Similarity	NPC255414
0.85	High Similarity	NPC287559
0.8491	Intermediate Similarity	NPC472778
0.8491	Intermediate Similarity	NPC472777
0.8491	Intermediate Similarity	NPC81405
0.8491	Intermediate Similarity	NPC472776
0.8487	Intermediate Similarity	NPC267632
0.8481	Intermediate Similarity	NPC471175
0.8476	Intermediate Similarity	NPC82602
0.8471	Intermediate Similarity	NPC476940
0.8471	Intermediate Similarity	NPC476939
0.8471	Intermediate Similarity	NPC44577
0.8471	Intermediate Similarity	NPC268905
0.8466	Intermediate Similarity	NPC472764
0.8466	Intermediate Similarity	NPC478179
0.8466	Intermediate Similarity	NPC270312
0.8462	Intermediate Similarity	NPC212257
0.8462	Intermediate Similarity	NPC476936

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC469850 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	276
0.1-0.2	991
0.2-0.3	1905
0.3-0.4	2701
0.4-0.5	2022
0.5-0.6	922
0.6-0.7	308
0.7-0.8	32
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8365	Intermediate Similarity	NPD5760	Phase 2
0.8365	Intermediate Similarity	NPD5761	Phase 2
0.816	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.814	Intermediate Similarity	NPD8434	Phase 2
0.759	Intermediate Similarity	NPD7819	Suspended
0.7443	Intermediate Similarity	NPD6764	Approved
0.7443	Intermediate Similarity	NPD6765	Approved
0.744	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD920	Approved
0.7368	Intermediate Similarity	NPD5494	Approved
0.7365	Intermediate Similarity	NPD7411	Suspended
0.7317	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD1471	Phase 3
0.7278	Intermediate Similarity	NPD6785	Approved
0.7278	Intermediate Similarity	NPD6784	Approved
0.7251	Intermediate Similarity	NPD3749	Approved
0.7246	Intermediate Similarity	NPD3226	Approved
0.72	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6559	Discontinued
0.7151	Intermediate Similarity	NPD7075	Discontinued
0.7143	Intermediate Similarity	NPD2796	Approved
0.7128	Intermediate Similarity	NPD8285	Discontinued
0.7117	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6599	Discontinued
0.7099	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD3748	Approved
0.7073	Intermediate Similarity	NPD4628	Phase 3
0.7073	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD1247	Approved
0.7012	Intermediate Similarity	NPD1243	Approved
0.7011	Intermediate Similarity	NPD919	Approved
0.7006	Intermediate Similarity	NPD6832	Phase 2
0.6995	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD2346	Discontinued
0.6989	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD8404	Phase 2
0.6978	Remote Similarity	NPD8312	Approved
0.6978	Remote Similarity	NPD8313	Approved
0.6964	Remote Similarity	NPD6273	Approved
0.6932	Remote Similarity	NPD6959	Discontinued
0.6932	Remote Similarity	NPD8127	Discontinued
0.6919	Remote Similarity	NPD6801	Discontinued
0.6905	Remote Similarity	NPD2532	Approved
0.6905	Remote Similarity	NPD2533	Approved
0.6905	Remote Similarity	NPD2534	Approved
0.6901	Remote Similarity	NPD4380	Phase 2
0.6897	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD7768	Phase 2
0.6893	Remote Similarity	NPD6808	Phase 2
0.6889	Remote Similarity	NPD5844	Phase 1
0.6886	Remote Similarity	NPD7236	Approved
0.6879	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD8032	Phase 2
0.6872	Remote Similarity	NPD7473	Discontinued
0.6871	Remote Similarity	NPD2799	Discontinued
0.6867	Remote Similarity	NPD3750	Approved
0.6865	Remote Similarity	NPD8150	Discontinued
0.6857	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD1549	Phase 2
0.6845	Remote Similarity	NPD6799	Approved
0.6842	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD3817	Phase 2
0.6839	Remote Similarity	NPD5402	Approved
0.6833	Remote Similarity	NPD7799	Discontinued
0.6829	Remote Similarity	NPD6100	Approved
0.6829	Remote Similarity	NPD6099	Approved
0.6815	Remote Similarity	NPD3266	Approved
0.6815	Remote Similarity	NPD3267	Approved
0.6807	Remote Similarity	NPD2800	Approved
0.6805	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD7239	Suspended
0.6776	Remote Similarity	NPD7685	Pre-registration
0.676	Remote Similarity	NPD3926	Phase 2
0.6744	Remote Similarity	NPD7458	Discontinued
0.674	Remote Similarity	NPD3751	Discontinued
0.674	Remote Similarity	NPD3818	Discontinued
0.6727	Remote Similarity	NPD1551	Phase 2
0.6725	Remote Similarity	NPD5403	Approved
0.6725	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD1934	Approved
0.6708	Remote Similarity	NPD3268	Approved
0.6708	Remote Similarity	NPD2313	Discontinued
0.6706	Remote Similarity	NPD5401	Approved
0.6704	Remote Similarity	NPD6232	Discontinued
0.6702	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD2344	Approved
0.6687	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7074	Phase 3
0.6667	Remote Similarity	NPD5890	Approved
0.6667	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5889	Approved
0.6667	Remote Similarity	NPD7033	Discontinued
0.6649	Remote Similarity	NPD4107	Approved
0.6647	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD17	Approved
0.663	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.663	Remote Similarity	NPD6166	Phase 2
0.663	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.663	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD2935	Discontinued
0.6626	Remote Similarity	NPD4307	Phase 2
0.6624	Remote Similarity	NPD3972	Approved
0.6612	Remote Similarity	NPD7054	Approved
0.6611	Remote Similarity	NPD3787	Discontinued
0.6611	Remote Similarity	NPD7229	Phase 3
0.661	Remote Similarity	NPD3882	Suspended
0.6609	Remote Similarity	NPD6585	Discontinued
0.6605	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6578	Remote Similarity	NPD8407	Phase 2
0.6576	Remote Similarity	NPD7472	Approved
0.657	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6568	Remote Similarity	NPD7003	Approved
0.6566	Remote Similarity	NPD1510	Phase 2
0.6559	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6559	Remote Similarity	NPD7808	Phase 3
0.6554	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD7435	Discontinued
0.6538	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD2403	Approved
0.6534	Remote Similarity	NPD37	Approved
0.6531	Remote Similarity	NPD4482	Phase 3
0.6529	Remote Similarity	NPD2309	Approved
0.6522	Remote Similarity	NPD7907	Approved
0.6519	Remote Similarity	NPD5710	Approved
0.6519	Remote Similarity	NPD5711	Approved
0.6519	Remote Similarity	NPD1608	Approved
0.6517	Remote Similarity	NPD4967	Phase 2
0.6517	Remote Similarity	NPD4966	Approved
0.6517	Remote Similarity	NPD4965	Approved
0.6506	Remote Similarity	NPD7097	Phase 1
0.6505	Remote Similarity	NPD8368	Discontinued
0.6505	Remote Similarity	NPD7251	Discontinued
0.6503	Remote Similarity	NPD3764	Approved
0.6497	Remote Similarity	NPD8455	Phase 2
0.6497	Remote Similarity	NPD2801	Approved
0.6497	Remote Similarity	NPD1465	Phase 2
0.6485	Remote Similarity	NPD1933	Approved
0.6477	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6474	Remote Similarity	NPD5585	Approved
0.6471	Remote Similarity	NPD8166	Discontinued
0.6467	Remote Similarity	NPD4308	Phase 3
0.6467	Remote Similarity	NPD7228	Approved
0.6465	Remote Similarity	NPD7698	Approved
0.6465	Remote Similarity	NPD7697	Approved
0.6465	Remote Similarity	NPD7696	Phase 3
0.646	Remote Similarity	NPD2798	Approved
0.646	Remote Similarity	NPD1019	Discontinued
0.6452	Remote Similarity	NPD6797	Phase 2
0.6452	Remote Similarity	NPD5953	Discontinued
0.6448	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6446	Remote Similarity	NPD1607	Approved
0.6446	Remote Similarity	NPD6651	Approved
0.6444	Remote Similarity	NPD6234	Discontinued
0.6441	Remote Similarity	NPD6280	Approved
0.6441	Remote Similarity	NPD6279	Approved
0.644	Remote Similarity	NPD4287	Approved
0.6436	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6436	Remote Similarity	NPD7874	Approved
0.6433	Remote Similarity	NPD3887	Approved
0.6432	Remote Similarity	NPD7871	Phase 2
0.6432	Remote Similarity	NPD7870	Phase 2
0.6432	Remote Similarity	NPD7286	Phase 2
0.6429	Remote Similarity	NPD2438	Suspended
0.6425	Remote Similarity	NPD7058	Phase 2
0.6425	Remote Similarity	NPD7057	Phase 3
0.6425	Remote Similarity	NPD4111	Phase 1
0.6424	Remote Similarity	NPD2979	Phase 3
0.6424	Remote Similarity	NPD1240	Approved
0.6404	Remote Similarity	NPD7783	Phase 2
0.6404	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6402	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD1049	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD2797	Approved
0.6396	Remote Similarity	NPD6779	Approved
0.6396	Remote Similarity	NPD6777	Approved
0.6396	Remote Similarity	NPD6780	Approved
0.6396	Remote Similarity	NPD6781	Approved
0.6396	Remote Similarity	NPD6782	Approved
0.6396	Remote Similarity	NPD6776	Approved
0.6396	Remote Similarity	NPD6778	Approved
0.6391	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD6005	Phase 3
0.6391	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD6004	Phase 3
0.6391	Remote Similarity	NPD6002	Phase 3
0.6386	Remote Similarity	NPD6355	Discontinued
0.6382	Remote Similarity	NPD7497	Discontinued
0.6381	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD7177	Discontinued
0.6374	Remote Similarity	NPD7199	Phase 2
0.6374	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD5353	Approved

Structure

NPC469850 OpenBabel07101718292D 41 46 0 0 1 0 0 0 0 0999 V2000 1.9198 2.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 0.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 -3.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 -3.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 -5.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 -1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 -3.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 0.4435 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3889 -0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -2.6680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8472 -0.4892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9488 -4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -0.9783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6945 -1.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -0.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2473 -1.4912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8472 -0.4892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3037 -0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -2.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 -0.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8472 -2.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0381 -3.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 1.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 -2.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -5.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9373 -1.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 0.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -1.1338 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 8 1 0 0 0 0 2 16 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 30 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 28 1 0 0 0 0 17 25 1 0 0 0 0 18 31 1 0 0 0 0 19 29 1 0 0 0 0 19 31 1 6 0 0 0 20 30 1 1 0 0 0 20 32 1 0 0 0 0 21 33 2 0 0 0 0 21 37 1 0 0 0 0 22 34 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 6 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 31 1 0 0 0 0 24 35 2 0 0 0 0 25 30 1 6 0 0 0 25 39 1 0 0 0 0 26 29 1 0 0 0 0 26 40 1 1 0 0 0 27 32 1 1 0 0 0 27 41 1 0 0 0 0 28 36 2 0 0 0 0 28 40 1 0 0 0 0 30 5 1 6 0 0 0 31 6 1 6 0 0 0 32 18 1 6 0 0 0 32 41 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	49864069
ChEMBL	CHEMBL1215112
ZINC

Physicochemical Properties

Molecular Weight:	568.27
ALogP:	0.6907
MLogP:	3.99
XLogP:	2.653
# Rotatable Bonds:	15
Polar Surface Area:	121.64
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	41

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs