NPASS Natural Product

Natural Product: NPC287559

Natural Product ID:	NPC287559
Common Name:	Caesalpinin F
IUPAC Name:	methyl (4aR,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
Synonyms:	Caesalpinin F
Molecular Formula:	C23H30O7
Standard InCHIKey:	FGVVZVPAVGZHMX-SHLUOHGRSA-N
Standard InCHI:	InChI=1S/C23H30O7/c1-12(24)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15+,18+,19-,22+,23-/m1/s1
Canonical SMILES:	COC(=O)[C@H]1[C@@H]2C[C@H](OC(=O)C)[C@@]3([C@]([C@H]2Cc2c1cco2)(C)C(=O)CCC3(C)C)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
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota		Indonesia		PMID[15921414]
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota	seed kernel			PMID[15921414]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	650	nM	15921414

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 NPC287559 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	262
0.1-0.2	1037
0.2-0.3	1929
0.3-0.4	3628
0.4-0.5	6606
0.5-0.6	6451
0.6-0.7	5015
0.7-0.8	5485
0.8-0.85	294
0.85-0.9	151
0.9-0.95	27
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.974	High Similarity	NPC121995
0.9673	High Similarity	NPC18986
0.9548	High Similarity	NPC56358
0.9545	High Similarity	NPC68848
0.9484	High Similarity	NPC285567
0.9484	High Similarity	NPC283209
0.9467	High Similarity	NPC228842
0.9427	High Similarity	NPC270312
0.9419	High Similarity	NPC188649
0.9359	High Similarity	NPC88841
0.9359	High Similarity	NPC288602
0.9351	High Similarity	NPC81405
0.9351	High Similarity	NPC88007
0.9351	High Similarity	NPC194499
0.9342	High Similarity	NPC121615
0.9342	High Similarity	NPC294511
0.929	High Similarity	NPC140952
0.9286	High Similarity	NPC41880
0.9286	High Similarity	NPC104736
0.9245	High Similarity	NPC296558
0.9226	High Similarity	NPC195954
0.9226	High Similarity	NPC7059
0.9226	High Similarity	NPC304692
0.9139	High Similarity	NPC71821
0.9119	High Similarity	NPC475779
0.9108	High Similarity	NPC8389
0.9085	High Similarity	NPC212257
0.9051	High Similarity	NPC79571
0.9045	High Similarity	NPC474611
0.9024	High Similarity	NPC472665
0.902	High Similarity	NPC211625
0.8994	High Similarity	NPC292389
0.8994	High Similarity	NPC469338
0.8994	High Similarity	NPC472773
0.8974	High Similarity	NPC264943
0.8947	High Similarity	NPC233763
0.8938	High Similarity	NPC472664
0.8938	High Similarity	NPC469849
0.8938	High Similarity	NPC470940
0.8938	High Similarity	NPC276551
0.8933	High Similarity	NPC263337
0.8931	High Similarity	NPC472771
0.8931	High Similarity	NPC329938
0.8896	High Similarity	NPC294512
0.8889	High Similarity	NPC160651
0.8882	High Similarity	NPC470875
0.8882	High Similarity	NPC277618
0.8875	High Similarity	NPC477405
0.8861	High Similarity	NPC299038
0.8854	High Similarity	NPC75310
0.8854	High Similarity	NPC92979
0.8827	High Similarity	NPC473766
0.8827	High Similarity	NPC473753
0.8827	High Similarity	NPC173516
0.8827	High Similarity	NPC472774
0.8827	High Similarity	NPC472282
0.8827	High Similarity	NPC472775
0.8824	High Similarity	NPC62799
0.8812	High Similarity	NPC69028
0.8812	High Similarity	NPC263432
0.8805	High Similarity	NPC475967
0.8805	High Similarity	NPC473368
0.879	High Similarity	NPC114880
0.879	High Similarity	NPC178932
0.878	High Similarity	NPC475641
0.878	High Similarity	NPC475237
0.8774	High Similarity	NPC69647
0.8774	High Similarity	NPC125182
0.8773	High Similarity	NPC471397
0.8766	High Similarity	NPC255414
0.8765	High Similarity	NPC86800
0.875	High Similarity	NPC477402
0.875	High Similarity	NPC25255
0.8742	High Similarity	NPC167142
0.8742	High Similarity	NPC472772
0.8735	High Similarity	NPC56953
0.8735	High Similarity	NPC176413
0.8734	High Similarity	NPC44675
0.8734	High Similarity	NPC214541
0.8734	High Similarity	NPC469336
0.8733	High Similarity	NPC202260
0.8726	High Similarity	NPC268905
0.8726	High Similarity	NPC75906
0.8726	High Similarity	NPC475777
0.872	High Similarity	NPC44602
0.8718	High Similarity	NPC196864
0.8718	High Similarity	NPC477404
0.8712	High Similarity	NPC41689
0.871	High Similarity	NPC19747
0.8704	High Similarity	NPC476860
0.8704	High Similarity	NPC476856
0.8704	High Similarity	NPC476857
0.8704	High Similarity	NPC476858
0.8704	High Similarity	NPC276735
0.8696	High Similarity	NPC82851
0.8696	High Similarity	NPC200782
0.8696	High Similarity	NPC193798
0.8693	High Similarity	NPC251865
0.8688	High Similarity	NPC84349
0.8688	High Similarity	NPC477403
0.8684	High Similarity	NPC121158
0.8679	High Similarity	NPC469485
0.8675	High Similarity	NPC148374
0.8659	High Similarity	NPC255787
0.865	High Similarity	NPC23387
0.865	High Similarity	NPC308156
0.8642	High Similarity	NPC14499
0.8642	High Similarity	NPC476035
0.8642	High Similarity	NPC475039
0.8642	High Similarity	NPC476197
0.8642	High Similarity	NPC224394
0.8642	High Similarity	NPC663
0.8634	High Similarity	NPC472653
0.8634	High Similarity	NPC335761
0.8634	High Similarity	NPC472299
0.8625	High Similarity	NPC173544
0.8625	High Similarity	NPC472776
0.8625	High Similarity	NPC472778
0.8625	High Similarity	NPC197137
0.8625	High Similarity	NPC472777
0.8625	High Similarity	NPC261597
0.8616	High Similarity	NPC155939
0.8616	High Similarity	NPC296807
0.8616	High Similarity	NPC141538
0.8608	High Similarity	NPC246164
0.8608	High Similarity	NPC476201
0.8606	High Similarity	NPC470995
0.8606	High Similarity	NPC302392
0.86	High Similarity	NPC307401
0.8599	High Similarity	NPC469335
0.8599	High Similarity	NPC159927
0.8598	High Similarity	NPC476850
0.8598	High Similarity	NPC476853
0.8598	High Similarity	NPC476861
0.8589	High Similarity	NPC470182
0.8589	High Similarity	NPC123088
0.858	High Similarity	NPC149896
0.858	High Similarity	NPC471003
0.858	High Similarity	NPC18347
0.858	High Similarity	NPC470939
0.858	High Similarity	NPC5079
0.8571	High Similarity	NPC307383
0.8571	High Similarity	NPC299094
0.8571	High Similarity	NPC10051
0.8562	High Similarity	NPC52412
0.8562	High Similarity	NPC60973
0.8562	High Similarity	NPC263265
0.8562	High Similarity	NPC107646
0.8553	High Similarity	NPC282445
0.8553	High Similarity	NPC30222
0.8545	High Similarity	NPC271235
0.8545	High Similarity	NPC291742
0.8544	High Similarity	NPC272590
0.8544	High Similarity	NPC18135
0.8537	High Similarity	NPC472141
0.8535	High Similarity	NPC234494
0.8535	High Similarity	NPC472654
0.8535	High Similarity	NPC195325
0.8533	High Similarity	NPC46896
0.8528	High Similarity	NPC302369
0.8528	High Similarity	NPC134254
0.8528	High Similarity	NPC39986
0.8528	High Similarity	NPC419
0.8528	High Similarity	NPC234660
0.8528	High Similarity	NPC51568
0.8526	High Similarity	NPC224418
0.8526	High Similarity	NPC216755
0.8516	High Similarity	NPC5676
0.8512	High Similarity	NPC167340
0.8509	High Similarity	NPC36655
0.8509	High Similarity	NPC470118
0.8509	High Similarity	NPC45101
0.8509	High Similarity	NPC187149
0.8509	High Similarity	NPC469847
0.8509	High Similarity	NPC249021
0.8509	High Similarity	NPC472283
0.8506	High Similarity	NPC267632
0.85	High Similarity	NPC25351
0.85	High Similarity	NPC35000
0.85	High Similarity	NPC179170
0.85	High Similarity	NPC469850
0.85	High Similarity	NPC476262
0.8494	Intermediate Similarity	NPC118086
0.8491	Intermediate Similarity	NPC33938
0.8491	Intermediate Similarity	NPC469503
0.8491	Intermediate Similarity	NPC470996
0.8485	Intermediate Similarity	NPC472651
0.8485	Intermediate Similarity	NPC310572
0.8481	Intermediate Similarity	NPC470997
0.8476	Intermediate Similarity	NPC261184
0.8476	Intermediate Similarity	NPC271657
0.8466	Intermediate Similarity	NPC470792
0.8466	Intermediate Similarity	NPC207978
0.8457	Intermediate Similarity	NPC123153
0.8457	Intermediate Similarity	NPC475226
0.8457	Intermediate Similarity	NPC237155
0.8457	Intermediate Similarity	NPC472823
0.8452	Intermediate Similarity	NPC84479
0.8452	Intermediate Similarity	NPC476944
0.8447	Intermediate Similarity	NPC209364

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC287559 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	826
0.2-0.3	1564
0.3-0.4	2445
0.4-0.5	2176
0.5-0.6	1268
0.6-0.7	477
0.7-0.8	128
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.881	High Similarity	NPD8434	Phase 2
0.8293	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.8272	Intermediate Similarity	NPD5761	Phase 2
0.8272	Intermediate Similarity	NPD5760	Phase 2
0.8187	Intermediate Similarity	NPD6764	Approved
0.8187	Intermediate Similarity	NPD6765	Approved
0.8089	Intermediate Similarity	NPD4628	Phase 3
0.8025	Intermediate Similarity	NPD3226	Approved
0.8	Intermediate Similarity	NPD6784	Approved
0.8	Intermediate Similarity	NPD6785	Approved
0.7911	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1471	Phase 3
0.7758	Intermediate Similarity	NPD6599	Discontinued
0.7725	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD6559	Discontinued
0.7622	Intermediate Similarity	NPD6273	Approved
0.7619	Intermediate Similarity	NPD7819	Suspended
0.7605	Intermediate Similarity	NPD7411	Suspended
0.7602	Intermediate Similarity	NPD5494	Approved
0.7588	Intermediate Similarity	NPD7075	Discontinued
0.7588	Intermediate Similarity	NPD3749	Approved
0.7586	Intermediate Similarity	NPD7473	Discontinued
0.7576	Intermediate Similarity	NPD920	Approved
0.7562	Intermediate Similarity	NPD2346	Discontinued
0.7558	Intermediate Similarity	NPD8127	Discontinued
0.7547	Intermediate Similarity	NPD2799	Discontinued
0.7543	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7538	Intermediate Similarity	NPD8404	Phase 2
0.7529	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD6232	Discontinued
0.75	Intermediate Similarity	NPD5844	Phase 1
0.75	Intermediate Similarity	NPD6799	Approved
0.75	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7458	Discontinued
0.7471	Intermediate Similarity	NPD3817	Phase 2
0.7471	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD1247	Approved
0.7456	Intermediate Similarity	NPD1934	Approved
0.7456	Intermediate Similarity	NPD6801	Discontinued
0.7455	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD2344	Approved
0.7443	Intermediate Similarity	NPD3818	Discontinued
0.7442	Intermediate Similarity	NPD919	Approved
0.7427	Intermediate Similarity	NPD3882	Suspended
0.7391	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD8313	Approved
0.7389	Intermediate Similarity	NPD2313	Discontinued
0.7389	Intermediate Similarity	NPD8312	Approved
0.7349	Intermediate Similarity	NPD2534	Approved
0.7349	Intermediate Similarity	NPD2532	Approved
0.7349	Intermediate Similarity	NPD2533	Approved
0.7337	Intermediate Similarity	NPD4380	Phase 2
0.7333	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD2801	Approved
0.7289	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD2796	Approved
0.7283	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD3764	Approved
0.7273	Intermediate Similarity	NPD2309	Approved
0.7267	Intermediate Similarity	NPD5402	Approved
0.7251	Intermediate Similarity	NPD37	Approved
0.725	Intermediate Similarity	NPD6355	Discontinued
0.7247	Intermediate Similarity	NPD3751	Discontinued
0.7246	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6234	Discontinued
0.7232	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD6166	Phase 2
0.7229	Intermediate Similarity	NPD7236	Approved
0.7225	Intermediate Similarity	NPD4965	Approved
0.7225	Intermediate Similarity	NPD4966	Approved
0.7225	Intermediate Similarity	NPD4967	Phase 2
0.7222	Intermediate Similarity	NPD7033	Discontinued
0.7216	Intermediate Similarity	NPD6808	Phase 2
0.7212	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD7003	Approved
0.7212	Intermediate Similarity	NPD4110	Phase 3
0.7212	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD1608	Approved
0.7195	Intermediate Similarity	NPD1549	Phase 2
0.7178	Intermediate Similarity	NPD1551	Phase 2
0.7176	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD3926	Phase 2
0.7174	Intermediate Similarity	NPD8150	Discontinued
0.717	Intermediate Similarity	NPD3268	Approved
0.717	Intermediate Similarity	NPD6798	Discontinued
0.716	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7097	Phase 1
0.716	Intermediate Similarity	NPD5403	Approved
0.7159	Intermediate Similarity	NPD6959	Discontinued
0.7159	Intermediate Similarity	NPD7199	Phase 2
0.7152	Intermediate Similarity	NPD2800	Approved
0.7152	Intermediate Similarity	NPD1243	Approved
0.7151	Intermediate Similarity	NPD7799	Discontinued
0.7143	Intermediate Similarity	NPD5401	Approved
0.7143	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7768	Phase 2
0.7125	Intermediate Similarity	NPD8032	Phase 2
0.7119	Intermediate Similarity	NPD3787	Discontinued
0.7108	Intermediate Similarity	NPD3750	Approved
0.7108	Intermediate Similarity	NPD8166	Discontinued
0.7107	Intermediate Similarity	NPD7095	Approved
0.7107	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1511	Approved
0.7081	Intermediate Similarity	NPD4140	Approved
0.7079	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6100	Approved
0.7073	Intermediate Similarity	NPD2935	Discontinued
0.7073	Intermediate Similarity	NPD6099	Approved
0.7072	Intermediate Similarity	NPD7074	Phase 3
0.7065	Intermediate Similarity	NPD8407	Phase 2
0.7049	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD447	Suspended
0.703	Intermediate Similarity	NPD5762	Approved
0.703	Intermediate Similarity	NPD5763	Approved
0.7025	Intermediate Similarity	NPD2798	Approved
0.7025	Intermediate Similarity	NPD5647	Approved
0.7022	Intermediate Similarity	NPD7229	Phase 3
0.7019	Intermediate Similarity	NPD6233	Phase 2
0.7018	Intermediate Similarity	NPD7239	Suspended
0.7017	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7017	Intermediate Similarity	NPD7054	Approved
0.7013	Intermediate Similarity	NPD17	Approved
0.7012	Intermediate Similarity	NPD3748	Approved
0.7012	Intermediate Similarity	NPD1510	Phase 2
0.7011	Intermediate Similarity	NPD1465	Phase 2
0.701	Intermediate Similarity	NPD7497	Discontinued
0.701	Intermediate Similarity	NPD7435	Discontinued
0.7	Intermediate Similarity	NPD1512	Approved
0.6995	Remote Similarity	NPD7685	Pre-registration
0.6995	Remote Similarity	NPD8368	Discontinued
0.6987	Remote Similarity	NPD3972	Approved
0.6979	Remote Similarity	NPD8285	Discontinued
0.6978	Remote Similarity	NPD7472	Approved
0.6971	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6190	Approved
0.6964	Remote Similarity	NPD3887	Approved
0.6964	Remote Similarity	NPD2354	Approved
0.6962	Remote Similarity	NPD3267	Approved
0.6962	Remote Similarity	NPD3266	Approved
0.6961	Remote Similarity	NPD7228	Approved
0.6961	Remote Similarity	NPD7177	Discontinued
0.6957	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD6782	Approved
0.6943	Remote Similarity	NPD6778	Approved
0.6943	Remote Similarity	NPD6780	Approved
0.6943	Remote Similarity	NPD6777	Approved
0.6943	Remote Similarity	NPD6776	Approved
0.6943	Remote Similarity	NPD4107	Approved
0.6943	Remote Similarity	NPD6779	Approved
0.6943	Remote Similarity	NPD6781	Approved
0.694	Remote Similarity	NPD6797	Phase 2
0.6937	Remote Similarity	NPD6832	Phase 2
0.6936	Remote Similarity	NPD7028	Phase 2
0.6928	Remote Similarity	NPD6005	Phase 3
0.6928	Remote Similarity	NPD6002	Phase 3
0.6928	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6004	Phase 3
0.6923	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD8455	Phase 2
0.6909	Remote Similarity	NPD4308	Phase 3
0.6905	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD1778	Approved
0.6902	Remote Similarity	NPD7251	Discontinued
0.689	Remote Similarity	NPD1607	Approved
0.6875	Remote Similarity	NPD9494	Approved
0.6872	Remote Similarity	NPD3057	Approved
0.6871	Remote Similarity	NPD1240	Approved
0.6871	Remote Similarity	NPD4060	Phase 1
0.6871	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD2163	Approved
0.6865	Remote Similarity	NPD7808	Phase 3
0.6857	Remote Similarity	NPD6279	Approved
0.6857	Remote Similarity	NPD6280	Approved
0.6855	Remote Similarity	NPD1470	Approved
0.6855	Remote Similarity	NPD2797	Approved
0.6851	Remote Similarity	NPD2403	Approved
0.6851	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD5953	Discontinued
0.6842	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD5710	Approved
0.6833	Remote Similarity	NPD5711	Approved
0.6829	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD1933	Approved
0.6829	Remote Similarity	NPD230	Phase 1
0.6829	Remote Similarity	NPD5735	Approved
0.6825	Remote Similarity	NPD8435	Approved
0.6825	Remote Similarity	NPD8360	Approved
0.6825	Remote Similarity	NPD8361	Approved

Structure

CID287559 OpenBabel06191716092D 30 33 0 0 1 0 0 0 0 0999 V2000 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -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 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 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 4.4152 1.3090 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 5.0029 0.5000 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 2.5981 -0.5000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 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 0.8660 -1.5000 0.0000 C 0 0 0 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 2.5981 1.5000 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 -0.8660 -0.5000 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 -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 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 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 4.4152 -0.3090 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 1 12 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 21 1 0 0 0 0 9 29 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 24 2 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 10 1 1 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 6 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 25 2 0 0 0 0 18 23 1 1 0 0 0 18 30 1 0 0 0 0 19 20 1 6 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 6 0 0 0 23 27 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11235450
ChEMBL	CHEMBL464356
ZINC

Physicochemical Properties

Molecular Weight:	418.20
ALogP:	-0.167
MLogP:	3.22
XLogP:	1.566
# Rotatable Bonds:	10
Polar Surface Area:	103.04
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	30

Download Data

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