NPASS Natural Product

Natural Product: NPC18986

Natural Product ID:	NPC18986
Common Name:	Bonducellpin F
IUPAC Name:	[(4aR,5S,6R,6aR,11aS,11bR)-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate
Synonyms:	Bonducellpin F
Molecular Formula:	C22H28O6
Standard InCHIKey:	XKTJWVAVUXZAPA-ISSLHIBUSA-N
Standard InCHI:	InChI=1S/C22H28O6/c1-11-13-7-9-27-15(13)10-14-17(11)18(28-12(2)23)19(25)22(26)20(3,4)8-6-16(24)21(14,22)5/h7,9,14,17-19,25-26H,1,6,8,10H2,2-5H3/t14-,17-,18+,19-,21-,22+/m0/s1
Canonical SMILES:	CC(=O)O[C@@H]1[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1O)(O)C(C)(C)CCC2=O)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
NPO29844	Caesalpinia bonduc	Species	Fabaceae	Eukaryota	seed kernels	Amphur Sanamchaikate, Chachoengsao Province, Thailand	2005-JUN	PMID[17848088]
NPO13248	Pistacia mexicana	Species	Anacardiaceae	Eukaryota				UNPD*
NPO7886	Eria tomentosa	Species	Orchidaceae	Eukaryota				UNPD*
NPO11853	Eucalyptus froggattii	Species	Myrtaceae	Eukaryota				UNPD*

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	=	5800	nM	17848088

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 NPC18986 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	259
0.1-0.2	1014
0.2-0.3	1951
0.3-0.4	3478
0.4-0.5	6567
0.5-0.6	6430
0.6-0.7	4768
0.7-0.8	5865
0.8-0.85	352
0.85-0.9	168
0.9-0.95	33
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9805	High Similarity	NPC121995
0.9673	High Similarity	NPC287559
0.9548	High Similarity	NPC283209
0.9542	High Similarity	NPC194499
0.9487	High Similarity	NPC56358
0.9484	High Similarity	NPC68848
0.9484	High Similarity	NPC188649
0.9481	High Similarity	NPC140952
0.9423	High Similarity	NPC285567
0.9423	High Similarity	NPC88841
0.9423	High Similarity	NPC288602
0.9416	High Similarity	NPC88007
0.9416	High Similarity	NPC81405
0.9408	High Similarity	NPC294511
0.9408	High Similarity	NPC121615
0.9404	High Similarity	NPC228842
0.9367	High Similarity	NPC270312
0.9359	High Similarity	NPC79571
0.9308	High Similarity	NPC296558
0.9295	High Similarity	NPC8389
0.929	High Similarity	NPC195954
0.929	High Similarity	NPC304692
0.9276	High Similarity	NPC212257
0.9231	High Similarity	NPC474611
0.9226	High Similarity	NPC41880
0.9226	High Similarity	NPC104736
0.9177	High Similarity	NPC472773
0.9167	High Similarity	NPC7059
0.9114	High Similarity	NPC472771
0.9085	High Similarity	NPC211625
0.9079	High Similarity	NPC71821
0.9062	High Similarity	NPC475779
0.9062	High Similarity	NPC277618
0.9038	High Similarity	NPC75310
0.9006	High Similarity	NPC472774
0.9006	High Similarity	NPC472775
0.9	High Similarity	NPC276551
0.8987	High Similarity	NPC475967
0.8974	High Similarity	NPC114880
0.897	High Similarity	NPC472665
0.8961	High Similarity	NPC69647
0.8961	High Similarity	NPC125182
0.8957	High Similarity	NPC475641
0.8957	High Similarity	NPC475237
0.8951	High Similarity	NPC160651
0.8951	High Similarity	NPC471397
0.8944	High Similarity	NPC470875
0.8938	High Similarity	NPC477405
0.8938	High Similarity	NPC292389
0.8938	High Similarity	NPC469338
0.8924	High Similarity	NPC299038
0.8924	High Similarity	NPC472772
0.8917	High Similarity	NPC264943
0.891	High Similarity	NPC475777
0.8889	High Similarity	NPC173516
0.8889	High Similarity	NPC472282
0.8882	High Similarity	NPC470940
0.8882	High Similarity	NPC469849
0.8875	High Similarity	NPC200782
0.8875	High Similarity	NPC69028
0.8875	High Similarity	NPC329938
0.8875	High Similarity	NPC263432
0.8874	High Similarity	NPC263337
0.8854	High Similarity	NPC178932
0.8841	High Similarity	NPC294512
0.8834	High Similarity	NPC255787
0.8831	High Similarity	NPC255414
0.8812	High Similarity	NPC477402
0.8805	High Similarity	NPC472777
0.8805	High Similarity	NPC472778
0.8805	High Similarity	NPC167142
0.8805	High Similarity	NPC472776
0.8797	High Similarity	NPC469336
0.8797	High Similarity	NPC92979
0.879	High Similarity	NPC75906
0.879	High Similarity	NPC268905
0.878	High Similarity	NPC470995
0.8774	High Similarity	NPC19747
0.8773	High Similarity	NPC473753
0.8773	High Similarity	NPC473766
0.8766	High Similarity	NPC233763
0.8766	High Similarity	NPC62799
0.8765	High Similarity	NPC476857
0.8765	High Similarity	NPC476858
0.8765	High Similarity	NPC472664
0.8765	High Similarity	NPC476856
0.8758	High Similarity	NPC82851
0.875	High Similarity	NPC84349
0.875	High Similarity	NPC473368
0.872	High Similarity	NPC271235
0.8712	High Similarity	NPC23387
0.8712	High Similarity	NPC86800
0.8712	High Similarity	NPC308156
0.8704	High Similarity	NPC302369
0.8704	High Similarity	NPC476035
0.8704	High Similarity	NPC134254
0.8704	High Similarity	NPC476197
0.8704	High Similarity	NPC475039
0.8704	High Similarity	NPC39986
0.8704	High Similarity	NPC14499
0.8701	High Similarity	NPC5676
0.8696	High Similarity	NPC25255
0.8696	High Similarity	NPC335761
0.8693	High Similarity	NPC243577
0.8688	High Similarity	NPC261597
0.8683	High Similarity	NPC56953
0.8683	High Similarity	NPC176413
0.8679	High Similarity	NPC44675
0.8679	High Similarity	NPC155939
0.8679	High Similarity	NPC296807
0.8679	High Similarity	NPC214541
0.8679	High Similarity	NPC141538
0.8675	High Similarity	NPC202260
0.8671	High Similarity	NPC476201
0.8671	High Similarity	NPC469503
0.8667	High Similarity	NPC118086
0.8662	High Similarity	NPC477404
0.8662	High Similarity	NPC196864
0.8659	High Similarity	NPC476850
0.8659	High Similarity	NPC476853
0.8659	High Similarity	NPC41689
0.8659	High Similarity	NPC476861
0.8659	High Similarity	NPC310572
0.865	High Similarity	NPC123088
0.865	High Similarity	NPC276735
0.865	High Similarity	NPC271657
0.865	High Similarity	NPC470182
0.865	High Similarity	NPC476860
0.8642	High Similarity	NPC470939
0.8642	High Similarity	NPC193798
0.8642	High Similarity	NPC470792
0.8642	High Similarity	NPC18347
0.8642	High Similarity	NPC149896
0.8642	High Similarity	NPC5079
0.8634	High Similarity	NPC472823
0.8634	High Similarity	NPC477403
0.8634	High Similarity	NPC475226
0.8634	High Similarity	NPC123153
0.8634	High Similarity	NPC307383
0.8625	High Similarity	NPC469485
0.8618	High Similarity	NPC148374
0.8616	High Similarity	NPC98206
0.8616	High Similarity	NPC237259
0.8616	High Similarity	NPC302054
0.8616	High Similarity	NPC282445
0.8616	High Similarity	NPC34421
0.8616	High Similarity	NPC253201
0.8606	High Similarity	NPC291742
0.8606	High Similarity	NPC472766
0.8606	High Similarity	NPC472765
0.8599	High Similarity	NPC234494
0.8599	High Similarity	NPC472654
0.8599	High Similarity	NPC195325
0.8598	High Similarity	NPC472141
0.8598	High Similarity	NPC97574
0.8598	High Similarity	NPC93172
0.859	High Similarity	NPC286038
0.859	High Similarity	NPC216755
0.8589	High Similarity	NPC51568
0.8589	High Similarity	NPC234660
0.858	High Similarity	NPC472299
0.858	High Similarity	NPC472653
0.8571	High Similarity	NPC197137
0.8571	High Similarity	NPC249021
0.8571	High Similarity	NPC187149
0.8571	High Similarity	NPC64568
0.8571	High Similarity	NPC45101
0.8571	High Similarity	NPC173544
0.8571	High Similarity	NPC36655
0.8562	High Similarity	NPC35000
0.8562	High Similarity	NPC476262
0.8554	High Similarity	NPC44602
0.8554	High Similarity	NPC302392
0.8553	High Similarity	NPC472672
0.8553	High Similarity	NPC33938
0.8553	High Similarity	NPC246164
0.8553	High Similarity	NPC470996
0.8547	High Similarity	NPC472662
0.8547	High Similarity	NPC472663
0.8545	High Similarity	NPC472651
0.8545	High Similarity	NPC472764
0.8545	High Similarity	NPC472784
0.8544	High Similarity	NPC159927
0.8544	High Similarity	NPC470997
0.8544	High Similarity	NPC469335
0.8543	High Similarity	NPC307401
0.8537	High Similarity	NPC261184
0.8535	High Similarity	NPC66991
0.8528	High Similarity	NPC471003
0.8528	High Similarity	NPC207978
0.8526	High Similarity	NPC97904
0.8519	High Similarity	NPC299094
0.8519	High Similarity	NPC10051
0.8516	High Similarity	NPC476944
0.8516	High Similarity	NPC251865
0.8516	High Similarity	NPC84479
0.8512	High Similarity	NPC471437
0.8509	High Similarity	NPC60973
0.8509	High Similarity	NPC263265
0.8509	High Similarity	NPC107646

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC18986 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	266
0.1-0.2	798
0.2-0.3	1599
0.3-0.4	2439
0.4-0.5	2185
0.5-0.6	1256
0.6-0.7	470
0.7-0.8	141
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8869	High Similarity	NPD8434	Phase 2
0.8333	Intermediate Similarity	NPD5761	Phase 2
0.8333	Intermediate Similarity	NPD5760	Phase 2
0.8153	Intermediate Similarity	NPD4628	Phase 3
0.814	Intermediate Similarity	NPD6765	Approved
0.814	Intermediate Similarity	NPD6764	Approved
0.8133	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD6784	Approved
0.7955	Intermediate Similarity	NPD6785	Approved
0.7927	Intermediate Similarity	NPD6599	Discontinued
0.7892	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD6559	Discontinued
0.7784	Intermediate Similarity	NPD7819	Suspended
0.7771	Intermediate Similarity	NPD7411	Suspended
0.7758	Intermediate Similarity	NPD3226	Approved
0.7751	Intermediate Similarity	NPD3749	Approved
0.7751	Intermediate Similarity	NPD7075	Discontinued
0.7725	Intermediate Similarity	NPD6801	Discontinued
0.7683	Intermediate Similarity	NPD6273	Approved
0.7669	Intermediate Similarity	NPD6799	Approved
0.7661	Intermediate Similarity	NPD5494	Approved
0.7657	Intermediate Similarity	NPD5844	Phase 1
0.7636	Intermediate Similarity	NPD920	Approved
0.7633	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD1471	Phase 3
0.7622	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD919	Approved
0.76	Intermediate Similarity	NPD3818	Discontinued
0.759	Intermediate Similarity	NPD8404	Phase 2
0.7588	Intermediate Similarity	NPD3882	Suspended
0.7588	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD7473	Discontinued
0.7529	Intermediate Similarity	NPD3817	Phase 2
0.7515	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD1934	Approved
0.7514	Intermediate Similarity	NPD1247	Approved
0.7514	Intermediate Similarity	NPD8127	Discontinued
0.75	Intermediate Similarity	NPD4380	Phase 2
0.75	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2799	Discontinued
0.7486	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6232	Discontinued
0.7453	Intermediate Similarity	NPD2796	Approved
0.7446	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD8313	Approved
0.7444	Intermediate Similarity	NPD8312	Approved
0.7442	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD7458	Discontinued
0.7427	Intermediate Similarity	NPD5402	Approved
0.7425	Intermediate Similarity	NPD5403	Approved
0.7414	Intermediate Similarity	NPD7199	Phase 2
0.7412	Intermediate Similarity	NPD37	Approved
0.741	Intermediate Similarity	NPD5401	Approved
0.741	Intermediate Similarity	NPD2534	Approved
0.741	Intermediate Similarity	NPD2532	Approved
0.741	Intermediate Similarity	NPD2533	Approved
0.7407	Intermediate Similarity	NPD2346	Discontinued
0.7401	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD7033	Discontinued
0.7386	Intermediate Similarity	NPD6166	Phase 2
0.7386	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7384	Intermediate Similarity	NPD4966	Approved
0.7384	Intermediate Similarity	NPD4965	Approved
0.7384	Intermediate Similarity	NPD4967	Phase 2
0.7378	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2801	Approved
0.7362	Intermediate Similarity	NPD1549	Phase 2
0.7346	Intermediate Similarity	NPD1551	Phase 2
0.7337	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD1243	Approved
0.7305	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD3751	Discontinued
0.7301	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD2344	Approved
0.7299	Intermediate Similarity	NPD6234	Discontinued
0.7289	Intermediate Similarity	NPD7236	Approved
0.7283	Intermediate Similarity	NPD7768	Phase 2
0.7278	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3787	Discontinued
0.7273	Intermediate Similarity	NPD3750	Approved
0.7256	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6099	Approved
0.7239	Intermediate Similarity	NPD6100	Approved
0.7233	Intermediate Similarity	NPD3268	Approved
0.7233	Intermediate Similarity	NPD3764	Approved
0.7233	Intermediate Similarity	NPD2313	Discontinued
0.7232	Intermediate Similarity	NPD3926	Phase 2
0.7232	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD8150	Discontinued
0.7222	Intermediate Similarity	NPD7074	Phase 3
0.7216	Intermediate Similarity	NPD6959	Discontinued
0.7213	Intermediate Similarity	NPD8407	Phase 2
0.7212	Intermediate Similarity	NPD2800	Approved
0.7207	Intermediate Similarity	NPD7799	Discontinued
0.7205	Intermediate Similarity	NPD6355	Discontinued
0.7198	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD3748	Approved
0.7178	Intermediate Similarity	NPD1510	Phase 2
0.7175	Intermediate Similarity	NPD6808	Phase 2
0.7169	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD4110	Phase 3
0.7169	Intermediate Similarity	NPD7003	Approved
0.7167	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD7054	Approved
0.7161	Intermediate Similarity	NPD1608	Approved
0.7151	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4140	Approved
0.7143	Intermediate Similarity	NPD8368	Discontinued
0.7143	Intermediate Similarity	NPD1511	Approved
0.7127	Intermediate Similarity	NPD7472	Approved
0.7126	Intermediate Similarity	NPD6190	Approved
0.7126	Intermediate Similarity	NPD2309	Approved
0.7125	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6798	Discontinued
0.7111	Intermediate Similarity	NPD7228	Approved
0.7091	Intermediate Similarity	NPD5762	Approved
0.7091	Intermediate Similarity	NPD5763	Approved
0.7089	Intermediate Similarity	NPD5647	Approved
0.7088	Intermediate Similarity	NPD6797	Phase 2
0.7081	Intermediate Similarity	NPD8032	Phase 2
0.7079	Intermediate Similarity	NPD7229	Phase 3
0.7076	Intermediate Similarity	NPD7239	Suspended
0.7069	Intermediate Similarity	NPD1465	Phase 2
0.7066	Intermediate Similarity	NPD8166	Discontinued
0.7066	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7095	Approved
0.7062	Intermediate Similarity	NPD7435	Discontinued
0.7062	Intermediate Similarity	NPD7497	Discontinued
0.7059	Intermediate Similarity	NPD1512	Approved
0.7055	Intermediate Similarity	NPD1607	Approved
0.7049	Intermediate Similarity	NPD7251	Discontinued
0.7049	Intermediate Similarity	NPD7685	Pre-registration
0.7037	Intermediate Similarity	NPD1240	Approved
0.703	Intermediate Similarity	NPD2935	Discontinued
0.7025	Intermediate Similarity	NPD3267	Approved
0.7025	Intermediate Similarity	NPD3266	Approved
0.7011	Intermediate Similarity	NPD7808	Phase 3
0.7	Intermediate Similarity	NPD6832	Phase 2
0.6995	Remote Similarity	NPD6777	Approved
0.6995	Remote Similarity	NPD6778	Approved
0.6995	Remote Similarity	NPD6782	Approved
0.6995	Remote Similarity	NPD6779	Approved
0.6995	Remote Similarity	NPD6780	Approved
0.6995	Remote Similarity	NPD6781	Approved
0.6995	Remote Similarity	NPD6776	Approved
0.6994	Remote Similarity	NPD447	Suspended
0.6988	Remote Similarity	NPD6002	Phase 3
0.6988	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6005	Phase 3
0.6988	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6004	Phase 3
0.6981	Remote Similarity	NPD2798	Approved
0.6975	Remote Similarity	NPD6233	Phase 2
0.6971	Remote Similarity	NPD8455	Phase 2
0.697	Remote Similarity	NPD4308	Phase 3
0.6968	Remote Similarity	NPD8435	Approved
0.6968	Remote Similarity	NPD8361	Approved
0.6968	Remote Similarity	NPD8360	Approved
0.6968	Remote Similarity	NPD17	Approved
0.6957	Remote Similarity	NPD7240	Approved
0.6943	Remote Similarity	NPD3972	Approved
0.6932	Remote Similarity	NPD5616	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3057	Approved
0.6923	Remote Similarity	NPD7177	Discontinued
0.6923	Remote Similarity	NPD2354	Approved
0.6923	Remote Similarity	NPD3887	Approved
0.6923	Remote Similarity	NPD2163	Approved
0.6919	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD2797	Approved
0.6914	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD4111	Phase 1
0.6912	Remote Similarity	NPD4665	Approved
0.6909	Remote Similarity	NPD7097	Phase 1
0.6907	Remote Similarity	NPD4107	Approved
0.6906	Remote Similarity	NPD2403	Approved
0.6906	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD5953	Discontinued
0.6897	Remote Similarity	NPD7028	Phase 2
0.689	Remote Similarity	NPD230	Phase 1
0.689	Remote Similarity	NPD1933	Approved
0.689	Remote Similarity	NPD5735	Approved
0.6889	Remote Similarity	NPD5710	Approved
0.6889	Remote Similarity	NPD5711	Approved
0.6879	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6878	Remote Similarity	NPD4287	Approved
0.686	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.686	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD1778	Approved
0.6856	Remote Similarity	NPD8285	Discontinued
0.685	Remote Similarity	NPD7875	Clinical (unspecified phase)

Structure

CID18986 OpenBabel06191715342D 28 31 0 0 1 0 0 0 0 0999 V2000 2.5981 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 -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 -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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 3.4641 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 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 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 -0.0000 1.0000 0.0000 C 0 0 1 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 0.0000 4.0000 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 -0.8660 1.5000 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 4.4152 -0.3090 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 1 11 2 0 0 0 0 2 12 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 6 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 17 11 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 6 0 0 0 19 22 1 1 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 6 0 0 0 22 26 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	23642923
ChEMBL	CHEMBL252322
ZINC

Physicochemical Properties

Molecular Weight:	388.19
ALogP:	-0.0161
MLogP:	3.22
XLogP:	1.545
# Rotatable Bonds:	8
Polar Surface Area:	96.97
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	28

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