NPASS Natural Product

Natural Product: NPC133135

Natural Product ID:	NPC133135
Common Name:	Plakotenin
IUPAC Name:	(E)-3-[(1R,3R,3aR,4S,5S,7aR)-4-ethyl-1,3,7-trimethyl-5-phenyl-1,2,3,3a,5,7a-hexahydroinden-4-yl]-2-methylprop-2-enoic acid
Synonyms:	Plakotenin
Molecular Formula:	C24H32O2
Standard InCHIKey:	NZZHSJZMHIQBPW-LUGBEJBBSA-N
Standard InCHI:	InChI=1S/C24H32O2/c1-6-24(14-18(5)23(25)26)20(19-10-8-7-9-11-19)13-16(3)21-15(2)12-17(4)22(21)24/h7-11,13-15,17,20-22H,6,12H2,1-5H3,(H,25,26)/b18-14+/t15-,17-,20+,21+,22-,24+/m1/s1
Canonical SMILES:	CC[C@]1(/C=C(/C(=O)O)C)[C@@H](C=C([C@H]2[C@H]1[C@H](C)C[C@H]2C)C)c1ccccc1
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
NPO4331	Plakortis lita	Species	Plakinidae	Eukaryota		Palau		PMID[10479343]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	76.8	%	Open TG-GATES in vivo data: Biochemistry

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 NPC133135 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	119
0.1-0.2	1013
0.2-0.3	1416
0.3-0.4	5384
0.4-0.5	14286
0.5-0.6	7129
0.6-0.7	1409
0.7-0.8	120
0.8-0.85	8
0.85-0.9	1
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC251579
0.9556	High Similarity	NPC475057
0.9444	High Similarity	NPC475023
0.9444	High Similarity	NPC475059
0.8511	High Similarity	NPC26224
0.8469	Intermediate Similarity	NPC120393
0.8367	Intermediate Similarity	NPC469892
0.8367	Intermediate Similarity	NPC469891
0.8367	Intermediate Similarity	NPC469890
0.83	Intermediate Similarity	NPC264728
0.8265	Intermediate Similarity	NPC469893
0.8077	Intermediate Similarity	NPC244933
0.8077	Intermediate Similarity	NPC85560
0.7963	Intermediate Similarity	NPC242957
0.7963	Intermediate Similarity	NPC287055
0.7963	Intermediate Similarity	NPC206414
0.7963	Intermediate Similarity	NPC306977
0.7872	Intermediate Similarity	NPC267704
0.7802	Intermediate Similarity	NPC50192
0.7714	Intermediate Similarity	NPC472221
0.7714	Intermediate Similarity	NPC472222
0.7667	Intermediate Similarity	NPC206800
0.7667	Intermediate Similarity	NPC32203
0.7664	Intermediate Similarity	NPC249811
0.7547	Intermediate Similarity	NPC329282
0.7522	Intermediate Similarity	NPC471936
0.7429	Intermediate Similarity	NPC136810
0.7429	Intermediate Similarity	NPC133809
0.7429	Intermediate Similarity	NPC225079
0.7429	Intermediate Similarity	NPC128248
0.7426	Intermediate Similarity	NPC1682
0.7426	Intermediate Similarity	NPC188844
0.7414	Intermediate Similarity	NPC470585
0.7407	Intermediate Similarity	NPC472699
0.7407	Intermediate Similarity	NPC191215
0.7407	Intermediate Similarity	NPC274089
0.7407	Intermediate Similarity	NPC472700
0.7368	Intermediate Similarity	NPC470820
0.7368	Intermediate Similarity	NPC242628
0.7339	Intermediate Similarity	NPC472695
0.7339	Intermediate Similarity	NPC472696
0.7339	Intermediate Similarity	NPC472701
0.7339	Intermediate Similarity	NPC472683
0.7327	Intermediate Similarity	NPC284475
0.732	Intermediate Similarity	NPC44546
0.7308	Intermediate Similarity	NPC239185
0.7297	Intermediate Similarity	NPC95126
0.7297	Intermediate Similarity	NPC475002
0.7297	Intermediate Similarity	NPC133308
0.7281	Intermediate Similarity	NPC9274
0.7264	Intermediate Similarity	NPC469481
0.7257	Intermediate Similarity	NPC294458
0.7255	Intermediate Similarity	NPC59677
0.7255	Intermediate Similarity	NPC153885
0.7248	Intermediate Similarity	NPC37914
0.7238	Intermediate Similarity	NPC134882
0.7238	Intermediate Similarity	NPC75724
0.7238	Intermediate Similarity	NPC179411
0.7232	Intermediate Similarity	NPC66208
0.7196	Intermediate Similarity	NPC304873
0.7193	Intermediate Similarity	NPC476357
0.7193	Intermediate Similarity	NPC93181
0.7188	Intermediate Similarity	NPC303245
0.7184	Intermediate Similarity	NPC238219
0.7182	Intermediate Similarity	NPC21929
0.7172	Intermediate Similarity	NPC243166
0.717	Intermediate Similarity	NPC7435
0.717	Intermediate Similarity	NPC80115
0.7168	Intermediate Similarity	NPC93287
0.7167	Intermediate Similarity	NPC470815
0.7157	Intermediate Similarity	NPC133461
0.7157	Intermediate Similarity	NPC86987
0.7143	Intermediate Similarity	NPC265220
0.7143	Intermediate Similarity	NPC155429
0.7143	Intermediate Similarity	NPC87552
0.7143	Intermediate Similarity	NPC226041
0.7143	Intermediate Similarity	NPC475328
0.713	Intermediate Similarity	NPC247976
0.7128	Intermediate Similarity	NPC287790
0.7128	Intermediate Similarity	NPC3672
0.7117	Intermediate Similarity	NPC470039
0.7115	Intermediate Similarity	NPC260233
0.7105	Intermediate Similarity	NPC471721
0.7103	Intermediate Similarity	NPC476993
0.7103	Intermediate Similarity	NPC289117
0.7103	Intermediate Similarity	NPC109514
0.71	Intermediate Similarity	NPC194326
0.7097	Intermediate Similarity	NPC475138
0.7097	Intermediate Similarity	NPC288290
0.7094	Intermediate Similarity	NPC472697
0.7094	Intermediate Similarity	NPC472698
0.7091	Intermediate Similarity	NPC94751
0.7091	Intermediate Similarity	NPC142326
0.7091	Intermediate Similarity	NPC477251
0.7087	Intermediate Similarity	NPC323420
0.7087	Intermediate Similarity	NPC314690
0.7087	Intermediate Similarity	NPC155232
0.708	Intermediate Similarity	NPC218855
0.7075	Intermediate Similarity	NPC229242
0.7075	Intermediate Similarity	NPC317280
0.7075	Intermediate Similarity	NPC154517
0.7075	Intermediate Similarity	NPC135951
0.7075	Intermediate Similarity	NPC329387
0.7075	Intermediate Similarity	NPC476120
0.7071	Intermediate Similarity	NPC53299
0.7071	Intermediate Similarity	NPC123476
0.7069	Intermediate Similarity	NPC105141
0.7069	Intermediate Similarity	NPC242764
0.7059	Intermediate Similarity	NPC86670
0.7059	Intermediate Similarity	NPC274455
0.7059	Intermediate Similarity	NPC70940
0.7048	Intermediate Similarity	NPC219573
0.7048	Intermediate Similarity	NPC185208
0.7043	Intermediate Similarity	NPC186933
0.7041	Intermediate Similarity	NPC3856
0.7041	Intermediate Similarity	NPC243289
0.7041	Intermediate Similarity	NPC44830
0.7041	Intermediate Similarity	NPC208183
0.7041	Intermediate Similarity	NPC279639
0.7034	Intermediate Similarity	NPC204784
0.703	Intermediate Similarity	NPC157778
0.7025	Intermediate Similarity	NPC12881
0.7025	Intermediate Similarity	NPC140118
0.7025	Intermediate Similarity	NPC472373
0.7018	Intermediate Similarity	NPC471481
0.7018	Intermediate Similarity	NPC477475
0.7018	Intermediate Similarity	NPC477476
0.7009	Intermediate Similarity	NPC221825
0.7009	Intermediate Similarity	NPC217621
0.7008	Intermediate Similarity	NPC203486
0.7	Intermediate Similarity	NPC269923
0.7	Intermediate Similarity	NPC105899
0.7	Intermediate Similarity	NPC167323
0.6992	Remote Similarity	NPC471929
0.6992	Remote Similarity	NPC471930
0.6992	Remote Similarity	NPC471935
0.6991	Remote Similarity	NPC474057
0.6981	Remote Similarity	NPC278228
0.6981	Remote Similarity	NPC240042
0.6979	Remote Similarity	NPC78517
0.6979	Remote Similarity	NPC167577
0.6979	Remote Similarity	NPC469894
0.6972	Remote Similarity	NPC471829
0.6972	Remote Similarity	NPC475939
0.6972	Remote Similarity	NPC472691
0.6972	Remote Similarity	NPC474866
0.6972	Remote Similarity	NPC329556
0.6972	Remote Similarity	NPC255676
0.6967	Remote Similarity	NPC474532
0.6964	Remote Similarity	NPC475006
0.6964	Remote Similarity	NPC318327
0.6964	Remote Similarity	NPC469511
0.6961	Remote Similarity	NPC298115
0.696	Remote Similarity	NPC30174
0.6957	Remote Similarity	NPC130591
0.6957	Remote Similarity	NPC234637
0.6953	Remote Similarity	NPC477594
0.6942	Remote Similarity	NPC12016
0.6939	Remote Similarity	NPC472239
0.6939	Remote Similarity	NPC469804
0.6939	Remote Similarity	NPC3511
0.6939	Remote Similarity	NPC469805
0.6939	Remote Similarity	NPC469806
0.6939	Remote Similarity	NPC142253
0.6939	Remote Similarity	NPC469799
0.6937	Remote Similarity	NPC100767
0.6935	Remote Similarity	NPC230331
0.6931	Remote Similarity	NPC43945
0.6931	Remote Similarity	NPC322387
0.6931	Remote Similarity	NPC476293
0.6923	Remote Similarity	NPC212891
0.6916	Remote Similarity	NPC49994
0.6911	Remote Similarity	NPC478107
0.6911	Remote Similarity	NPC45821
0.6911	Remote Similarity	NPC470649
0.6909	Remote Similarity	NPC56168
0.6907	Remote Similarity	NPC17408
0.6907	Remote Similarity	NPC285716
0.6905	Remote Similarity	NPC72915
0.6899	Remote Similarity	NPC477596
0.6897	Remote Similarity	NPC221275
0.6897	Remote Similarity	NPC274839
0.6897	Remote Similarity	NPC217111
0.6893	Remote Similarity	NPC173413
0.6893	Remote Similarity	NPC58872
0.6891	Remote Similarity	NPC202015
0.6891	Remote Similarity	NPC472708
0.6891	Remote Similarity	NPC258366
0.6891	Remote Similarity	NPC470814
0.6891	Remote Similarity	NPC473974
0.6891	Remote Similarity	NPC79933
0.6891	Remote Similarity	NPC31296
0.6887	Remote Similarity	NPC261947
0.6887	Remote Similarity	NPC30361
0.6885	Remote Similarity	NPC85511
0.6885	Remote Similarity	NPC477362
0.6881	Remote Similarity	NPC25458
0.688	Remote Similarity	NPC193203
0.6875	Remote Similarity	NPC112903
0.6875	Remote Similarity	NPC176228

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC133135 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	131
0.1-0.2	901
0.2-0.3	1146
0.3-0.4	3061
0.4-0.5	2577
0.5-0.6	1148
0.6-0.7	170
0.7-0.8	23
0.8-0.85	1
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8571	High Similarity	NPD5734	Clinical (unspecified phase)
0.8542	High Similarity	NPD6048	Clinical (unspecified phase)
0.8542	High Similarity	NPD6049	Phase 2
0.8152	Intermediate Similarity	NPD3971	Phase 1
0.7757	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD9716	Approved
0.7525	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD6647	Phase 2
0.7426	Intermediate Similarity	NPD7631	Approved
0.7345	Intermediate Similarity	NPD5951	Approved
0.7333	Intermediate Similarity	NPD2066	Phase 3
0.7327	Intermediate Similarity	NPD7609	Phase 3
0.7321	Intermediate Similarity	NPD6858	Approved
0.7321	Intermediate Similarity	NPD7094	Approved
0.7308	Intermediate Similarity	NPD3495	Discontinued
0.7255	Intermediate Similarity	NPD1088	Approved
0.7155	Intermediate Similarity	NPD7610	Discontinued
0.713	Intermediate Similarity	NPD5738	Clinical (unspecified phase)
0.7129	Intermediate Similarity	NPD5347	Phase 2
0.7129	Intermediate Similarity	NPD5346	Phase 2
0.7119	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD1693	Approved
0.7094	Intermediate Similarity	NPD7009	Phase 2
0.7064	Intermediate Similarity	NPD5909	Discontinued
0.7059	Intermediate Similarity	NPD1089	Approved
0.7059	Intermediate Similarity	NPD1090	Approved
0.7059	Intermediate Similarity	NPD1086	Approved
0.6972	Remote Similarity	NPD1929	Approved
0.6972	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD1930	Approved
0.6961	Remote Similarity	NPD800	Approved
0.6931	Remote Similarity	NPD650	Approved
0.6931	Remote Similarity	NPD4793	Discontinued
0.6923	Remote Similarity	NPD1508	Approved
0.6833	Remote Similarity	NPD2932	Approved
0.6829	Remote Similarity	NPD6330	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD5765	Approved
0.681	Remote Similarity	NPD6010	Discontinued
0.68	Remote Similarity	NPD5736	Approved
0.6796	Remote Similarity	NPD689	Discontinued
0.6786	Remote Similarity	NPD6685	Approved
0.6777	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD1087	Approved
0.6759	Remote Similarity	NPD5926	Approved
0.6729	Remote Similarity	NPD1843	Approved
0.6727	Remote Similarity	NPD1932	Approved
0.6719	Remote Similarity	NPD7961	Discontinued
0.6696	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD3019	Approved
0.6667	Remote Similarity	NPD1564	Approved
0.6667	Remote Similarity	NPD1565	Approved
0.6667	Remote Similarity	NPD7076	Approved
0.6667	Remote Similarity	NPD226	Approved
0.6667	Remote Similarity	NPD2329	Discontinued
0.6667	Remote Similarity	NPD1566	Phase 3
0.6667	Remote Similarity	NPD1239	Approved
0.6667	Remote Similarity	NPD7077	Approved
0.6636	Remote Similarity	NPD688	Clinical (unspecified phase)
0.661	Remote Similarity	NPD2629	Approved
0.6589	Remote Similarity	NPD6663	Approved
0.6571	Remote Similarity	NPD3672	Approved
0.6571	Remote Similarity	NPD9256	Approved
0.6571	Remote Similarity	NPD9258	Approved
0.6571	Remote Similarity	NPD3673	Approved
0.6562	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6549	Remote Similarity	NPD5048	Discontinued
0.6535	Remote Similarity	NPD9491	Approved
0.6529	Remote Similarity	NPD7741	Discontinued
0.6496	Remote Similarity	NPD7236	Approved
0.6471	Remote Similarity	NPD4766	Approved
0.6457	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6452	Remote Similarity	NPD5618	Discontinued
0.6442	Remote Similarity	NPD1282	Approved
0.6434	Remote Similarity	NPD7008	Discontinued
0.6423	Remote Similarity	NPD4059	Approved
0.6422	Remote Similarity	NPD1989	Approved
0.6417	Remote Similarity	NPD4198	Discontinued
0.641	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6393	Remote Similarity	NPD4479	Discontinued
0.6393	Remote Similarity	NPD3091	Approved
0.6389	Remote Similarity	NPD1563	Approved
0.6383	Remote Similarity	NPD1673	Approved
0.6372	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD227	Approved
0.6364	Remote Similarity	NPD225	Approved
0.6357	Remote Similarity	NPD7055	Discontinued
0.6356	Remote Similarity	NPD6912	Phase 3
0.6343	Remote Similarity	NPD7305	Phase 1
0.6337	Remote Similarity	NPD942	Approved
0.6333	Remote Similarity	NPD4194	Approved
0.6333	Remote Similarity	NPD4193	Approved
0.6333	Remote Similarity	NPD4192	Approved
0.6333	Remote Similarity	NPD4191	Approved
0.6325	Remote Similarity	NPD1317	Discontinued
0.6279	Remote Similarity	NPD7084	Phase 3
0.6273	Remote Similarity	NPD5206	Clinical (unspecified phase)
0.6271	Remote Similarity	NPD3642	Approved
0.6271	Remote Similarity	NPD3643	Approved
0.6271	Remote Similarity	NPD3644	Approved
0.6268	Remote Similarity	NPD7239	Suspended
0.626	Remote Similarity	NPD6766	Clinical (unspecified phase)
0.625	Remote Similarity	NPD6404	Discontinued
0.625	Remote Similarity	NPD3020	Approved
0.624	Remote Similarity	NPD3023	Approved
0.624	Remote Similarity	NPD3026	Approved
0.6239	Remote Similarity	NPD1202	Approved
0.6239	Remote Similarity	NPD1066	Discontinued
0.6239	Remote Similarity	NPD845	Approved
0.6239	Remote Similarity	NPD2182	Approved
0.6238	Remote Similarity	NPD1507	Clinical (unspecified phase)
0.6232	Remote Similarity	NPD8166	Discontinued
0.623	Remote Similarity	NPD4431	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD1101	Approved
0.621	Remote Similarity	NPD3025	Approved
0.621	Remote Similarity	NPD3024	Approved
0.6202	Remote Similarity	NPD6085	Phase 2
0.6202	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6198	Remote Similarity	NPD690	Clinical (unspecified phase)
0.619	Remote Similarity	NPD9257	Approved
0.619	Remote Similarity	NPD9259	Approved
0.619	Remote Similarity	NPD3092	Approved
0.6186	Remote Similarity	NPD5278	Discontinued
0.6183	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD1432	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD4814	Discontinued
0.6174	Remote Similarity	NPD164	Approved
0.6174	Remote Similarity	NPD1237	Approved
0.6167	Remote Similarity	NPD7635	Approved
0.6167	Remote Similarity	NPD5277	Phase 2
0.6165	Remote Similarity	NPD4140	Approved
0.6161	Remote Similarity	NPD9495	Approved
0.6161	Remote Similarity	NPD253	Approved
0.616	Remote Similarity	NPD4626	Approved
0.616	Remote Similarity	NPD3095	Discontinued
0.616	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.616	Remote Similarity	NPD4199	Phase 3
0.6154	Remote Similarity	NPD6406	Approved
0.6154	Remote Similarity	NPD4544	Approved
0.6142	Remote Similarity	NPD4878	Approved
0.614	Remote Similarity	NPD4818	Approved
0.614	Remote Similarity	NPD4817	Approved
0.6139	Remote Similarity	NPD9490	Approved
0.6134	Remote Similarity	NPD5927	Discontinued
0.6126	Remote Similarity	NPD1809	Phase 2
0.6126	Remote Similarity	NPD2859	Approved
0.6126	Remote Similarity	NPD2860	Approved
0.6122	Remote Similarity	NPD5733	Approved
0.6122	Remote Similarity	NPD4058	Approved
0.6122	Remote Similarity	NPD4687	Approved
0.6116	Remote Similarity	NPD2650	Approved
0.6116	Remote Similarity	NPD3598	Phase 3
0.6116	Remote Similarity	NPD2652	Approved
0.6106	Remote Similarity	NPD1067	Discontinued
0.6106	Remote Similarity	NPD3097	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD4717	Approved
0.6102	Remote Similarity	NPD4720	Approved
0.6102	Remote Similarity	NPD4718	Approved
0.6098	Remote Similarity	NPD3797	Approved
0.6094	Remote Similarity	NPD182	Clinical (unspecified phase)
0.6091	Remote Similarity	NPD719	Approved
0.6091	Remote Similarity	NPD720	Approved
0.609	Remote Similarity	NPD8032	Phase 2
0.6087	Remote Similarity	NPD3683	Approved
0.6087	Remote Similarity	NPD3681	Approved
0.608	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6063	Remote Similarity	NPD4806	Approved
0.6063	Remote Similarity	NPD4807	Approved
0.6055	Remote Similarity	NPD5281	Approved
0.6055	Remote Similarity	NPD5284	Approved
0.605	Remote Similarity	NPD4233	Approved
0.605	Remote Similarity	NPD5237	Approved
0.605	Remote Similarity	NPD5236	Approved
0.605	Remote Similarity	NPD2067	Discontinued
0.605	Remote Similarity	NPD5239	Approved
0.605	Remote Similarity	NPD4234	Approved
0.605	Remote Similarity	NPD5240	Approved
0.605	Remote Similarity	NPD5235	Approved
0.6042	Remote Similarity	NPD9497	Clinical (unspecified phase)
0.6036	Remote Similarity	NPD4094	Approved
0.6036	Remote Similarity	NPD2933	Approved
0.6036	Remote Similarity	NPD2934	Approved
0.6032	Remote Similarity	NPD5306	Approved
0.6032	Remote Similarity	NPD5305	Approved
0.6032	Remote Similarity	NPD2345	Approved
0.6022	Remote Similarity	NPD675	Discontinued
0.6016	Remote Similarity	NPD6637	Approved
0.6014	Remote Similarity	NPD6273	Approved
0.6	Remote Similarity	NPD752	Approved
0.6	Remote Similarity	NPD2193	Phase 2
0.6	Remote Similarity	NPD2201	Approved
0.6	Remote Similarity	NPD7003	Approved
0.6	Remote Similarity	NPD2648	Phase 3
0.6	Remote Similarity	NPD3094	Phase 2
0.6	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6	Remote Similarity	NPD2196	Discontinued
0.6	Remote Similarity	NPD2797	Approved
0.6	Remote Similarity	NPD3798	Phase 3
0.5984	Remote Similarity	NPD4879	Approved
0.5982	Remote Similarity	NPD3093	Approved
0.5982	Remote Similarity	NPD2895	Discontinued

Structure

NPC133135 OpenBabel07101718332D 26 28 0 0 1 0 0 0 0 0999 V2000 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 2.7601 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 -2.1261 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 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 2.5981 -1.5000 0.0000 C 0 0 0 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 1.7321 -1.0000 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 -2.4049 1.0000 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 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 2 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 -1.8171 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 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 1 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 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -2.5981 0.0000 C 0 0 0 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 0.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 3 16 1 0 0 0 0 5 18 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 2 1 1 0 0 0 15 21 1 0 0 0 0 17 4 1 6 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 1 0 0 0 21 16 1 1 0 0 0 21 22 1 0 0 0 0 22 24 1 6 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21775550
ChEMBL	CHEMBL522470
ZINC

Physicochemical Properties

Molecular Weight:	352.24
ALogP:	1.5916
MLogP:	3.88
XLogP:	9.447
# Rotatable Bonds:	10
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	26

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