NPASS Natural Product

Natural Product: NPC135951

Natural Product ID:	NPC135951
Common Name:	Lehualide A
IUPAC Name:	4-hydroxy-3-methoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trienyl]pyran-2-one
Synonyms:
Molecular Formula:	C27H34O4
Standard InCHIKey:	RVGXYJCOGNMRGK-XAFHVSQGSA-N
Standard InCHI:	InChI=1S/C27H34O4/c1-19(15-17-24-22(4)25(28)26(30-5)27(29)31-24)10-9-11-20(2)18-21(3)14-16-23-12-7-6-8-13-23/h6-8,11-15,28H,9-10,16-18H2,1-5H3/b19-15+,20-11-,21-14+
Canonical SMILES:	COc1c(=O)oc(c(c1O)C)C/C=C(/CC/C=C(C/C(=C/Cc1ccccc1)/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
NPO31509	Plakortis	Genus	Plakinidae	Eukaryota		Hawaiian		PMID[16180823]

Biological Activity

Activity Type	# Activity
LD50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT140	Organism	Artemia	Artemia	LD50	=	50	ug/ml	19691309

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 NPC135951 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	120
0.1-0.2	753
0.2-0.3	2100
0.3-0.4	5931
0.4-0.5	9198
0.5-0.6	10484
0.6-0.7	2150
0.7-0.8	139
0.8-0.85	12
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9891	High Similarity	NPC80115
0.9783	High Similarity	NPC154517
0.8478	Intermediate Similarity	NPC53299
0.8454	Intermediate Similarity	NPC473347
0.8352	Intermediate Similarity	NPC99240
0.835	Intermediate Similarity	NPC477251
0.8333	Intermediate Similarity	NPC472319
0.8302	Intermediate Similarity	NPC477250
0.8105	Intermediate Similarity	NPC96625
0.8105	Intermediate Similarity	NPC286608
0.8105	Intermediate Similarity	NPC169050
0.8043	Intermediate Similarity	NPC71795
0.8041	Intermediate Similarity	NPC108026
0.8	Intermediate Similarity	NPC136962
0.798	Intermediate Similarity	NPC23453
0.7872	Intermediate Similarity	NPC127491
0.7872	Intermediate Similarity	NPC308619
0.7872	Intermediate Similarity	NPC324835
0.787	Intermediate Similarity	NPC477247
0.785	Intermediate Similarity	NPC281604
0.783	Intermediate Similarity	NPC474376
0.783	Intermediate Similarity	NPC475203
0.783	Intermediate Similarity	NPC472316
0.783	Intermediate Similarity	NPC472315
0.781	Intermediate Similarity	NPC280616
0.781	Intermediate Similarity	NPC171831
0.781	Intermediate Similarity	NPC242913
0.7757	Intermediate Similarity	NPC156648
0.7736	Intermediate Similarity	NPC127676
0.7714	Intermediate Similarity	NPC91820
0.7714	Intermediate Similarity	NPC82426
0.77	Intermediate Similarity	NPC77273
0.7684	Intermediate Similarity	NPC208183
0.7684	Intermediate Similarity	NPC243289
0.7664	Intermediate Similarity	NPC37115
0.766	Intermediate Similarity	NPC303245
0.766	Intermediate Similarity	NPC89950
0.7647	Intermediate Similarity	NPC30361
0.7636	Intermediate Similarity	NPC234376
0.7634	Intermediate Similarity	NPC78517
0.7634	Intermediate Similarity	NPC167577
0.7609	Intermediate Similarity	NPC287790
0.7609	Intermediate Similarity	NPC3672
0.7568	Intermediate Similarity	NPC265002
0.7527	Intermediate Similarity	NPC176228
0.75	Intermediate Similarity	NPC240108
0.75	Intermediate Similarity	NPC213156
0.75	Intermediate Similarity	NPC175393
0.7431	Intermediate Similarity	NPC20485
0.7431	Intermediate Similarity	NPC277788
0.7429	Intermediate Similarity	NPC474308
0.7411	Intermediate Similarity	NPC477245
0.7411	Intermediate Similarity	NPC477246
0.7395	Intermediate Similarity	NPC14141
0.7395	Intermediate Similarity	NPC471466
0.7391	Intermediate Similarity	NPC32203
0.7391	Intermediate Similarity	NPC206800
0.7387	Intermediate Similarity	NPC323007
0.7387	Intermediate Similarity	NPC183700
0.7383	Intermediate Similarity	NPC234305
0.7373	Intermediate Similarity	NPC475328
0.7364	Intermediate Similarity	NPC182549
0.7364	Intermediate Similarity	NPC114741
0.734	Intermediate Similarity	NPC50192
0.7333	Intermediate Similarity	NPC179411
0.7321	Intermediate Similarity	NPC139946
0.7315	Intermediate Similarity	NPC85977
0.7315	Intermediate Similarity	NPC269644
0.7297	Intermediate Similarity	NPC79543
0.7281	Intermediate Similarity	NPC469509
0.7273	Intermediate Similarity	NPC475465
0.7273	Intermediate Similarity	NPC260952
0.7273	Intermediate Similarity	NPC47536
0.7273	Intermediate Similarity	NPC472314
0.7264	Intermediate Similarity	NPC98911
0.7264	Intermediate Similarity	NPC472318
0.7263	Intermediate Similarity	NPC469894
0.7248	Intermediate Similarity	NPC472919
0.7245	Intermediate Similarity	NPC44546
0.7222	Intermediate Similarity	NPC304638
0.7222	Intermediate Similarity	NPC160382
0.7217	Intermediate Similarity	NPC296526
0.7217	Intermediate Similarity	NPC476476
0.7212	Intermediate Similarity	NPC5472
0.7207	Intermediate Similarity	NPC184633
0.7207	Intermediate Similarity	NPC40178
0.7203	Intermediate Similarity	NPC474223
0.7203	Intermediate Similarity	NPC243059
0.7203	Intermediate Similarity	NPC475827
0.7203	Intermediate Similarity	NPC31314
0.7203	Intermediate Similarity	NPC280827
0.7196	Intermediate Similarity	NPC253746
0.7182	Intermediate Similarity	NPC51174
0.7179	Intermediate Similarity	NPC203124
0.7172	Intermediate Similarity	NPC123476
0.717	Intermediate Similarity	NPC476120
0.7168	Intermediate Similarity	NPC474689
0.7168	Intermediate Similarity	NPC470825
0.7157	Intermediate Similarity	NPC110420
0.7157	Intermediate Similarity	NPC26224
0.7157	Intermediate Similarity	NPC303967
0.7157	Intermediate Similarity	NPC67585
0.7156	Intermediate Similarity	NPC109637
0.7155	Intermediate Similarity	NPC108532
0.7143	Intermediate Similarity	NPC273837
0.713	Intermediate Similarity	NPC94343
0.7129	Intermediate Similarity	NPC304760
0.7119	Intermediate Similarity	NPC204784
0.7105	Intermediate Similarity	NPC131530
0.7105	Intermediate Similarity	NPC272524
0.7103	Intermediate Similarity	NPC171843
0.7097	Intermediate Similarity	NPC217431
0.7097	Intermediate Similarity	NPC110313
0.7094	Intermediate Similarity	NPC122117
0.7087	Intermediate Similarity	NPC119631
0.708	Intermediate Similarity	NPC43584
0.7075	Intermediate Similarity	NPC133135
0.7075	Intermediate Similarity	NPC278228
0.7075	Intermediate Similarity	NPC103048
0.7075	Intermediate Similarity	NPC251579
0.7069	Intermediate Similarity	NPC216387
0.7065	Intermediate Similarity	NPC155429
0.7059	Intermediate Similarity	NPC2058
0.7059	Intermediate Similarity	NPC193193
0.7059	Intermediate Similarity	NPC173443
0.7054	Intermediate Similarity	NPC206341
0.7054	Intermediate Similarity	NPC469511
0.7054	Intermediate Similarity	NPC474364
0.7049	Intermediate Similarity	NPC146886
0.7049	Intermediate Similarity	NPC60517
0.7049	Intermediate Similarity	NPC20443
0.7043	Intermediate Similarity	NPC474641
0.7043	Intermediate Similarity	NPC87069
0.704	Intermediate Similarity	NPC253595
0.7034	Intermediate Similarity	NPC471033
0.7034	Intermediate Similarity	NPC309434
0.7034	Intermediate Similarity	NPC311091
0.7025	Intermediate Similarity	NPC474159
0.7025	Intermediate Similarity	NPC474254
0.7018	Intermediate Similarity	NPC474314
0.7018	Intermediate Similarity	NPC158282
0.7018	Intermediate Similarity	NPC470355
0.7009	Intermediate Similarity	NPC470820
0.7009	Intermediate Similarity	NPC33717
0.7009	Intermediate Similarity	NPC281277
0.7009	Intermediate Similarity	NPC145052
0.7008	Intermediate Similarity	NPC323379
0.7008	Intermediate Similarity	NPC327204
0.7	Intermediate Similarity	NPC470849
0.7	Intermediate Similarity	NPC475710
0.7	Intermediate Similarity	NPC58616
0.7	Intermediate Similarity	NPC2518
0.7	Intermediate Similarity	NPC470848
0.6991	Remote Similarity	NPC75272
0.6991	Remote Similarity	NPC471954
0.6984	Remote Similarity	NPC319995
0.6984	Remote Similarity	NPC289415
0.6984	Remote Similarity	NPC17567
0.6983	Remote Similarity	NPC33749
0.6983	Remote Similarity	NPC261453
0.6983	Remote Similarity	NPC328593
0.6983	Remote Similarity	NPC210092
0.6975	Remote Similarity	NPC241634
0.6975	Remote Similarity	NPC141791
0.6975	Remote Similarity	NPC263386
0.6967	Remote Similarity	NPC472373
0.696	Remote Similarity	NPC93632
0.6957	Remote Similarity	NPC266116
0.6957	Remote Similarity	NPC48525
0.6957	Remote Similarity	NPC161611
0.6953	Remote Similarity	NPC477281
0.6953	Remote Similarity	NPC477280
0.6953	Remote Similarity	NPC19719
0.6949	Remote Similarity	NPC183154
0.6949	Remote Similarity	NPC263754
0.6937	Remote Similarity	NPC269457
0.6937	Remote Similarity	NPC288760
0.6937	Remote Similarity	NPC209632
0.6937	Remote Similarity	NPC227255
0.6935	Remote Similarity	NPC213552
0.6935	Remote Similarity	NPC267733
0.6935	Remote Similarity	NPC276047
0.6935	Remote Similarity	NPC120225
0.693	Remote Similarity	NPC476003
0.693	Remote Similarity	NPC474157
0.693	Remote Similarity	NPC63345
0.6923	Remote Similarity	NPC473507
0.6923	Remote Similarity	NPC474967
0.6923	Remote Similarity	NPC476484
0.6923	Remote Similarity	NPC233669
0.6923	Remote Similarity	NPC471616
0.6917	Remote Similarity	NPC474222
0.6917	Remote Similarity	NPC475804
0.6917	Remote Similarity	NPC474874
0.6916	Remote Similarity	NPC270654
0.6911	Remote Similarity	NPC57607
0.6911	Remote Similarity	NPC145287
0.6911	Remote Similarity	NPC246704
0.6909	Remote Similarity	NPC301943
0.6909	Remote Similarity	NPC474365

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC135951 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	126
0.1-0.2	698
0.2-0.3	1167
0.3-0.4	2955
0.4-0.5	2688
0.5-0.6	1300
0.6-0.7	211
0.7-0.8	15
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8105	Intermediate Similarity	NPD1282	Approved
0.7778	Intermediate Similarity	NPD2067	Discontinued
0.7684	Intermediate Similarity	NPD3971	Phase 1
0.7642	Intermediate Similarity	NPD5909	Discontinued
0.7576	Intermediate Similarity	NPD689	Discontinued
0.7526	Intermediate Similarity	NPD5734	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD9716	Approved
0.7383	Intermediate Similarity	NPD6647	Phase 2
0.7368	Intermediate Similarity	NPD4198	Discontinued
0.7168	Intermediate Similarity	NPD969	Suspended
0.7155	Intermediate Similarity	NPD694	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD1358	Approved
0.7048	Intermediate Similarity	NPD6049	Phase 2
0.7048	Intermediate Similarity	NPD6048	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD5926	Approved
0.6983	Remote Similarity	NPD2629	Approved
0.6952	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3134	Approved
0.6852	Remote Similarity	NPD9495	Approved
0.6822	Remote Similarity	NPD4340	Discontinued
0.6786	Remote Similarity	NPD5048	Discontinued
0.6772	Remote Similarity	NPD7095	Approved
0.6757	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6754	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD4060	Phase 1
0.6721	Remote Similarity	NPD3496	Discontinued
0.6719	Remote Similarity	NPD6798	Discontinued
0.6692	Remote Similarity	NPD6355	Discontinued
0.6667	Remote Similarity	NPD4807	Approved
0.6667	Remote Similarity	NPD4806	Approved
0.6667	Remote Similarity	NPD5979	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6233	Phase 2
0.6667	Remote Similarity	NPD4062	Phase 3
0.6639	Remote Similarity	NPD5305	Approved
0.6639	Remote Similarity	NPD5306	Approved
0.6636	Remote Similarity	NPD7798	Approved
0.6636	Remote Similarity	NPD2066	Phase 3
0.6615	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD2182	Approved
0.6587	Remote Similarity	NPD2797	Approved
0.6585	Remote Similarity	NPD4106	Approved
0.6585	Remote Similarity	NPD4136	Approved
0.6585	Remote Similarity	NPD4135	Approved
0.6571	Remote Similarity	NPD5346	Phase 2
0.6571	Remote Similarity	NPD5347	Phase 2
0.6557	Remote Similarity	NPD4102	Approved
0.6557	Remote Similarity	NPD4105	Approved
0.6538	Remote Similarity	NPD4793	Discontinued
0.6532	Remote Similarity	NPD422	Phase 1
0.6525	Remote Similarity	NPD7843	Approved
0.6525	Remote Similarity	NPD5535	Approved
0.6512	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6504	Remote Similarity	NPD4626	Approved
0.6496	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD9697	Approved
0.6486	Remote Similarity	NPD1238	Approved
0.6471	Remote Similarity	NPD9491	Approved
0.6471	Remote Similarity	NPD6010	Discontinued
0.6466	Remote Similarity	NPD2684	Approved
0.6462	Remote Similarity	NPD3268	Approved
0.6462	Remote Similarity	NPD1048	Approved
0.6452	Remote Similarity	NPD3847	Discontinued
0.6444	Remote Similarity	NPD5762	Approved
0.6444	Remote Similarity	NPD5763	Approved
0.6436	Remote Similarity	NPD226	Approved
0.6435	Remote Similarity	NPD6685	Approved
0.6429	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD2933	Approved
0.6422	Remote Similarity	NPD2934	Approved
0.6415	Remote Similarity	NPD800	Approved
0.6404	Remote Similarity	NPD164	Approved
0.6404	Remote Similarity	NPD1237	Approved
0.6378	Remote Similarity	NPD3225	Approved
0.6364	Remote Similarity	NPD2859	Approved
0.6364	Remote Similarity	NPD2860	Approved
0.6364	Remote Similarity	NPD1989	Approved
0.6364	Remote Similarity	NPD7157	Approved
0.6355	Remote Similarity	NPD1089	Approved
0.6355	Remote Similarity	NPD3672	Approved
0.6355	Remote Similarity	NPD3673	Approved
0.6355	Remote Similarity	NPD9258	Approved
0.6355	Remote Similarity	NPD1090	Approved
0.6355	Remote Similarity	NPD9256	Approved
0.6355	Remote Similarity	NPD1086	Approved
0.6341	Remote Similarity	NPD9545	Approved
0.6341	Remote Similarity	NPD1894	Discontinued
0.6328	Remote Similarity	NPD2625	Approved
0.6328	Remote Similarity	NPD2626	Approved
0.6328	Remote Similarity	NPD2628	Approved
0.6328	Remote Similarity	NPD987	Approved
0.6328	Remote Similarity	NPD2160	Approved
0.6328	Remote Similarity	NPD2627	Approved
0.6328	Remote Similarity	NPD2159	Approved
0.6324	Remote Similarity	NPD7266	Discontinued
0.6316	Remote Similarity	NPD1929	Approved
0.6316	Remote Similarity	NPD1930	Approved
0.6316	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD9493	Approved
0.629	Remote Similarity	NPD5691	Approved
0.6288	Remote Similarity	NPD4248	Discontinued
0.6279	Remote Similarity	NPD5647	Approved
0.6279	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD1693	Approved
0.6271	Remote Similarity	NPD5235	Approved
0.6271	Remote Similarity	NPD5237	Approved
0.6271	Remote Similarity	NPD5240	Approved
0.6271	Remote Similarity	NPD5236	Approved
0.6271	Remote Similarity	NPD5239	Approved
0.6269	Remote Similarity	NPD6653	Approved
0.626	Remote Similarity	NPD5536	Phase 2
0.625	Remote Similarity	NPD5667	Approved
0.6239	Remote Similarity	NPD290	Approved
0.6239	Remote Similarity	NPD1088	Approved
0.6231	Remote Similarity	NPD5204	Approved
0.623	Remote Similarity	NPD6671	Approved
0.6222	Remote Similarity	NPD7097	Phase 1
0.622	Remote Similarity	NPD9717	Approved
0.622	Remote Similarity	NPD6637	Approved
0.622	Remote Similarity	NPD1877	Discontinued
0.6218	Remote Similarity	NPD2201	Approved
0.6212	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.62	Remote Similarity	NPD9294	Approved
0.6195	Remote Similarity	NPD3020	Approved
0.6194	Remote Similarity	NPD5124	Phase 1
0.6194	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6187	Remote Similarity	NPD4628	Phase 3
0.6183	Remote Similarity	NPD4620	Approved
0.6183	Remote Similarity	NPD5201	Approved
0.6183	Remote Similarity	NPD4617	Approved
0.6183	Remote Similarity	NPD5203	Approved
0.6183	Remote Similarity	NPD5202	Clinical (unspecified phase)
0.6183	Remote Similarity	NPD6832	Phase 2
0.6182	Remote Similarity	NPD1202	Approved
0.6182	Remote Similarity	NPD1066	Discontinued
0.6174	Remote Similarity	NPD5765	Approved
0.617	Remote Similarity	NPD6799	Approved
0.6167	Remote Similarity	NPD228	Approved
0.6167	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6159	Remote Similarity	NPD4534	Discontinued
0.6154	Remote Similarity	NPD968	Approved
0.6154	Remote Similarity	NPD5403	Approved
0.6148	Remote Similarity	NPD5951	Approved
0.6147	Remote Similarity	NPD7609	Phase 3
0.6147	Remote Similarity	NPD1239	Approved
0.6143	Remote Similarity	NPD2354	Approved
0.6143	Remote Similarity	NPD6190	Approved
0.6142	Remote Similarity	NPD6287	Discontinued
0.6142	Remote Similarity	NPD4480	Approved
0.6142	Remote Similarity	NPD1535	Discovery
0.6139	Remote Similarity	NPD227	Approved
0.6139	Remote Similarity	NPD225	Approved
0.6136	Remote Similarity	NPD5454	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD2347	Approved
0.6127	Remote Similarity	NPD3536	Discontinued
0.6115	Remote Similarity	NPD1652	Phase 2
0.6111	Remote Similarity	NPD5126	Approved
0.6111	Remote Similarity	NPD5125	Phase 3
0.6111	Remote Similarity	NPD1778	Approved
0.6107	Remote Similarity	NPD3661	Approved
0.6107	Remote Similarity	NPD3662	Phase 3
0.6107	Remote Similarity	NPD3663	Approved
0.6107	Remote Similarity	NPD3664	Approved
0.6094	Remote Similarity	NPD1481	Phase 2
0.6091	Remote Similarity	NPD7631	Approved
0.609	Remote Similarity	NPD4619	Approved
0.609	Remote Similarity	NPD2313	Discontinued
0.609	Remote Similarity	NPD4621	Approved
0.6087	Remote Similarity	NPD1932	Approved
0.6084	Remote Similarity	NPD5049	Phase 3
0.608	Remote Similarity	NPD7741	Discontinued
0.6078	Remote Similarity	NPD9490	Approved
0.6077	Remote Similarity	NPD1203	Approved
0.6077	Remote Similarity	NPD6362	Approved
0.6077	Remote Similarity	NPD3266	Approved
0.6077	Remote Similarity	NPD3267	Approved
0.6075	Remote Similarity	NPD1087	Approved
0.6071	Remote Similarity	NPD7835	Discontinued
0.6071	Remote Similarity	NPD5206	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD8166	Discontinued
0.6066	Remote Similarity	NPD1241	Discontinued
0.6066	Remote Similarity	NPD5283	Phase 1
0.6058	Remote Similarity	NPD7033	Discontinued
0.6058	Remote Similarity	NPD4308	Phase 3
0.6056	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD4431	Clinical (unspecified phase)
0.6048	Remote Similarity	NPD5292	Approved
0.6048	Remote Similarity	NPD5291	Approved
0.6043	Remote Similarity	NPD5958	Discontinued
0.6043	Remote Similarity	NPD2030	Discontinued
0.6038	Remote Similarity	NPD111	Approved
0.6036	Remote Similarity	NPD845	Approved
0.6033	Remote Similarity	NPD6912	Phase 3
0.6032	Remote Similarity	NPD5585	Approved
0.6031	Remote Similarity	NPD2788	Approved
0.6031	Remote Similarity	NPD6085	Phase 2
0.6031	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6028	Remote Similarity	NPD7274	Clinical (unspecified phase)
0.6028	Remote Similarity	NPD3887	Approved
0.6019	Remote Similarity	NPD1507	Clinical (unspecified phase)

Structure

NPC135951 OpenBabel07101719252D 31 32 0 0 0 0 0 0 0 0999 V2000 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 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 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -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 8.6603 1.0000 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 -0.0000 -2.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54710737
ChEMBL	CHEMBL464741
ZINC

Physicochemical Properties

Molecular Weight:	422.25
ALogP:	3.6828
MLogP:	3.99
XLogP:	8.86
# Rotatable Bonds:	16
Polar Surface Area:	55.76
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	31

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