NPASS Natural Product

Natural Product: NPC470399

Natural Product ID:	NPC470399
Common Name:	Olympicin E
IUPAC Name:	1-[2-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-4,6-dihydroxyphenyl]-2-methylbutan-1-one
Synonyms:	Olympicin E
Molecular Formula:	C21H30O5
Standard InCHIKey:	WTBGLDKRTSLNSU-UKTHLTGXSA-N
Standard InCHI:	InChI=1S/C21H30O5/c1-6-14(3)20(24)19-16(23)11-15(22)12-17(19)25-10-9-13(2)7-8-18-21(4,5)26-18/h9,11-12,14,18,22-23H,6-8,10H2,1-5H3/b13-9+
Canonical SMILES:	CCC(C(=O)c1c(OC/C=C(/CCC2OC2(C)C)C)cc(cc1O)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
NPO22037	Hypericum olympicum	Species	Hypericaceae	Eukaryota				PMID[21899267]

Biological Activity

Activity Type	# Activity
MIC	6

Activity Type	# Activity
Organism	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64	ug/ml	24261937
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64	ug/ml	10.1016/S0960-894X(01)80927-6
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64	ug/ml	10.6019/CHEMBL1201861

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 NPC470399 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	238
0.1-0.2	1070
0.2-0.3	2412
0.3-0.4	5684
0.4-0.5	7640
0.5-0.6	2784
0.6-0.7	4700
0.7-0.8	3946
0.8-0.85	1477
0.85-0.9	732
0.9-0.95	199
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9699	High Similarity	NPC470398
0.9699	High Similarity	NPC187826
0.9699	High Similarity	NPC470397
0.9697	High Similarity	NPC144027
0.9697	High Similarity	NPC236974
0.9552	High Similarity	NPC156910
0.9545	High Similarity	NPC203817
0.9343	High Similarity	NPC140890
0.9343	High Similarity	NPC23257
0.9343	High Similarity	NPC139554
0.9286	High Similarity	NPC131568
0.9286	High Similarity	NPC131579
0.9275	High Similarity	NPC129853
0.9275	High Similarity	NPC188243
0.9275	High Similarity	NPC6407
0.9275	High Similarity	NPC471587
0.9275	High Similarity	NPC284550
0.9275	High Similarity	NPC76445
0.9275	High Similarity	NPC110228
0.927	High Similarity	NPC470668
0.927	High Similarity	NPC470671
0.927	High Similarity	NPC131130
0.927	High Similarity	NPC474487
0.927	High Similarity	NPC470669
0.927	High Similarity	NPC124269
0.927	High Similarity	NPC470672
0.927	High Similarity	NPC474504
0.9265	High Similarity	NPC240147
0.9265	High Similarity	NPC174999
0.9265	High Similarity	NPC121243
0.9254	High Similarity	NPC10971
0.9254	High Similarity	NPC25937
0.9242	High Similarity	NPC212379
0.9242	High Similarity	NPC69235
0.922	High Similarity	NPC285630
0.922	High Similarity	NPC127059
0.9214	High Similarity	NPC278249
0.9214	High Similarity	NPC125894
0.9214	High Similarity	NPC316816
0.9214	High Similarity	NPC478086
0.9214	High Similarity	NPC107177
0.9214	High Similarity	NPC223812
0.9214	High Similarity	NPC81697
0.9214	High Similarity	NPC77794
0.9214	High Similarity	NPC214166
0.9214	High Similarity	NPC85162
0.9209	High Similarity	NPC279650
0.9209	High Similarity	NPC258630
0.9209	High Similarity	NPC156190
0.9209	High Similarity	NPC17170
0.9209	High Similarity	NPC96408
0.9209	High Similarity	NPC166689
0.9203	High Similarity	NPC150648
0.9203	High Similarity	NPC310135
0.9203	High Similarity	NPC329203
0.9203	High Similarity	NPC225153
0.9203	High Similarity	NPC274784
0.9203	High Similarity	NPC265871
0.9203	High Similarity	NPC222342
0.9203	High Similarity	NPC20709
0.9197	High Similarity	NPC188879
0.9191	High Similarity	NPC60667
0.9185	High Similarity	NPC223457
0.9179	High Similarity	NPC475589
0.9179	High Similarity	NPC31872
0.9179	High Similarity	NPC473584
0.9155	High Similarity	NPC470670
0.9155	High Similarity	NPC473133
0.9155	High Similarity	NPC47388
0.9149	High Similarity	NPC235217
0.9149	High Similarity	NPC473015
0.9149	High Similarity	NPC473014
0.9149	High Similarity	NPC209040
0.9149	High Similarity	NPC473013
0.9143	High Similarity	NPC220998
0.9143	High Similarity	NPC10937
0.9143	High Similarity	NPC228504
0.9143	High Similarity	NPC32739
0.9143	High Similarity	NPC324436
0.9143	High Similarity	NPC223500
0.9143	High Similarity	NPC296917
0.9143	High Similarity	NPC64915
0.9143	High Similarity	NPC66515
0.9143	High Similarity	NPC182852
0.9143	High Similarity	NPC161506
0.9143	High Similarity	NPC324134
0.9143	High Similarity	NPC107572
0.9143	High Similarity	NPC37496
0.9143	High Similarity	NPC78
0.9143	High Similarity	NPC166482
0.9143	High Similarity	NPC76372
0.9143	High Similarity	NPC306829
0.9143	High Similarity	NPC76338
0.9143	High Similarity	NPC177354
0.9143	High Similarity	NPC328164
0.9143	High Similarity	NPC40833
0.9143	High Similarity	NPC166934
0.9143	High Similarity	NPC148757
0.9143	High Similarity	NPC125855
0.9143	High Similarity	NPC167624
0.9143	High Similarity	NPC194432
0.9143	High Similarity	NPC265040
0.9143	High Similarity	NPC1089
0.9143	High Similarity	NPC227579
0.9137	High Similarity	NPC477272
0.9137	High Similarity	NPC16455
0.9137	High Similarity	NPC307990
0.913	High Similarity	NPC118813
0.9124	High Similarity	NPC240593
0.9118	High Similarity	NPC125920
0.9104	High Similarity	NPC5515
0.9104	High Similarity	NPC324482
0.9104	High Similarity	NPC270369
0.9091	High Similarity	NPC128428
0.9091	High Similarity	NPC305518
0.9085	High Similarity	NPC88964
0.9085	High Similarity	NPC267375
0.9085	High Similarity	NPC214774
0.9085	High Similarity	NPC54577
0.9085	High Similarity	NPC111786
0.9085	High Similarity	NPC20488
0.9085	High Similarity	NPC83357
0.9085	High Similarity	NPC195621
0.9085	High Similarity	NPC312973
0.9085	High Similarity	NPC67805
0.9085	High Similarity	NPC474161
0.9085	High Similarity	NPC470647
0.9085	High Similarity	NPC246948
0.9085	High Similarity	NPC475052
0.9085	High Similarity	NPC142405
0.9085	High Similarity	NPC476088
0.9085	High Similarity	NPC301276
0.9085	High Similarity	NPC176229
0.9078	High Similarity	NPC149026
0.9078	High Similarity	NPC39329
0.9078	High Similarity	NPC143896
0.9078	High Similarity	NPC257097
0.9078	High Similarity	NPC91560
0.9078	High Similarity	NPC150408
0.9078	High Similarity	NPC75049
0.9078	High Similarity	NPC164980
0.9078	High Similarity	NPC185276
0.9078	High Similarity	NPC169591
0.9078	High Similarity	NPC175504
0.9078	High Similarity	NPC221432
0.9078	High Similarity	NPC68104
0.9078	High Similarity	NPC310130
0.9071	High Similarity	NPC213322
0.9071	High Similarity	NPC4743
0.9071	High Similarity	NPC110038
0.9071	High Similarity	NPC324386
0.9071	High Similarity	NPC282300
0.9071	High Similarity	NPC312391
0.9071	High Similarity	NPC171870
0.9071	High Similarity	NPC248372
0.9065	High Similarity	NPC261234
0.9065	High Similarity	NPC37206
0.9058	High Similarity	NPC107586
0.9058	High Similarity	NPC287246
0.9058	High Similarity	NPC296490
0.9058	High Similarity	NPC295261
0.9058	High Similarity	NPC32441
0.9058	High Similarity	NPC79943
0.9058	High Similarity	NPC243083
0.9058	High Similarity	NPC12296
0.9058	High Similarity	NPC13768
0.9051	High Similarity	NPC84699
0.9051	High Similarity	NPC101752
0.9044	High Similarity	NPC82225
0.9044	High Similarity	NPC18877
0.9044	High Similarity	NPC204960
0.9044	High Similarity	NPC20560
0.9044	High Similarity	NPC294593
0.9044	High Similarity	NPC159623
0.9044	High Similarity	NPC144051
0.9044	High Similarity	NPC93756
0.9044	High Similarity	NPC108113
0.9044	High Similarity	NPC28753
0.9037	High Similarity	NPC27490
0.903	High Similarity	NPC84772
0.9028	High Similarity	NPC473016
0.9021	High Similarity	NPC473077
0.9021	High Similarity	NPC472627
0.9021	High Similarity	NPC110303
0.9021	High Similarity	NPC91902
0.9021	High Similarity	NPC283234
0.9021	High Similarity	NPC296998
0.9021	High Similarity	NPC23728
0.9014	High Similarity	NPC271288
0.9014	High Similarity	NPC470890
0.9014	High Similarity	NPC197252
0.9014	High Similarity	NPC236766
0.9014	High Similarity	NPC311144
0.9014	High Similarity	NPC319752
0.9014	High Similarity	NPC224714
0.9014	High Similarity	NPC470857
0.9007	High Similarity	NPC325346
0.9007	High Similarity	NPC226636
0.9007	High Similarity	NPC130206
0.9007	High Similarity	NPC202981

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470399 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	245
0.1-0.2	892
0.2-0.3	1637
0.3-0.4	2461
0.4-0.5	2047
0.5-0.6	1197
0.6-0.7	507
0.7-0.8	137
0.8-0.85	27
0.85-0.9	9
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9058	High Similarity	NPD1552	Clinical (unspecified phase)
0.9058	High Similarity	NPD1550	Clinical (unspecified phase)
0.8993	High Similarity	NPD1549	Phase 2
0.8759	High Similarity	NPD1240	Approved
0.875	High Similarity	NPD4378	Clinical (unspecified phase)
0.8714	High Similarity	NPD2796	Approved
0.8643	High Similarity	NPD1510	Phase 2
0.8633	High Similarity	NPD1607	Approved
0.8621	High Similarity	NPD7410	Clinical (unspecified phase)
0.86	High Similarity	NPD8443	Clinical (unspecified phase)
0.8533	High Similarity	NPD2393	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD1934	Approved
0.8462	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8425	Intermediate Similarity	NPD6799	Approved
0.84	Intermediate Similarity	NPD7411	Suspended
0.8369	Intermediate Similarity	NPD6651	Approved
0.8366	Intermediate Similarity	NPD7075	Discontinued
0.8333	Intermediate Similarity	NPD4380	Phase 2
0.8289	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD2800	Approved
0.8247	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8224	Intermediate Similarity	NPD6801	Discontinued
0.8214	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD6599	Discontinued
0.8182	Intermediate Similarity	NPD3882	Suspended
0.8176	Intermediate Similarity	NPD1511	Approved
0.817	Intermediate Similarity	NPD2801	Approved
0.817	Intermediate Similarity	NPD7819	Suspended
0.8121	Intermediate Similarity	NPD2533	Approved
0.8121	Intermediate Similarity	NPD2532	Approved
0.8121	Intermediate Similarity	NPD2534	Approved
0.8089	Intermediate Similarity	NPD6959	Discontinued
0.8069	Intermediate Similarity	NPD1551	Phase 2
0.8067	Intermediate Similarity	NPD1512	Approved
0.805	Intermediate Similarity	NPD6166	Phase 2
0.805	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7973	Intermediate Similarity	NPD3750	Approved
0.7973	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD7768	Phase 2
0.7945	Intermediate Similarity	NPD6099	Approved
0.7945	Intermediate Similarity	NPD6100	Approved
0.7937	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD2654	Approved
0.7905	Intermediate Similarity	NPD1243	Approved
0.7901	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD9717	Approved
0.7898	Intermediate Similarity	NPD3749	Approved
0.7895	Intermediate Similarity	NPD5403	Approved
0.7885	Intermediate Similarity	NPD3817	Phase 2
0.7853	Intermediate Similarity	NPD7074	Phase 3
0.784	Intermediate Similarity	NPD3818	Discontinued
0.7834	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD5494	Approved
0.7791	Intermediate Similarity	NPD7054	Approved
0.7778	Intermediate Similarity	NPD920	Approved
0.777	Intermediate Similarity	NPD2344	Approved
0.7763	Intermediate Similarity	NPD5401	Approved
0.7755	Intermediate Similarity	NPD7033	Discontinued
0.7755	Intermediate Similarity	NPD2799	Discontinued
0.7748	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD7472	Approved
0.7733	Intermediate Similarity	NPD4628	Phase 3
0.7733	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD1203	Approved
0.7711	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD2935	Discontinued
0.7698	Intermediate Similarity	NPD422	Phase 1
0.7698	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD6797	Phase 2
0.7697	Intermediate Similarity	NPD5953	Discontinued
0.7692	Intermediate Similarity	NPD6832	Phase 2
0.7692	Intermediate Similarity	NPD4908	Phase 1
0.7683	Intermediate Similarity	NPD7286	Phase 2
0.7671	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD5124	Phase 1
0.7664	Intermediate Similarity	NPD9545	Approved
0.7651	Intermediate Similarity	NPD7251	Discontinued
0.7647	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD3748	Approved
0.7605	Intermediate Similarity	NPD7808	Phase 3
0.7586	Intermediate Similarity	NPD3268	Approved
0.7586	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD1610	Phase 2
0.7566	Intermediate Similarity	NPD2309	Approved
0.7561	Intermediate Similarity	NPD7473	Discontinued
0.7551	Intermediate Similarity	NPD230	Phase 1
0.7547	Intermediate Similarity	NPD5402	Approved
0.7545	Intermediate Similarity	NPD6559	Discontinued
0.7536	Intermediate Similarity	NPD1548	Phase 1
0.7518	Intermediate Similarity	NPD9493	Approved
0.75	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6232	Discontinued
0.7483	Intermediate Similarity	NPD943	Approved
0.7483	Intermediate Similarity	NPD2797	Approved
0.7468	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD4749	Approved
0.7431	Intermediate Similarity	NPD2798	Approved
0.7431	Intermediate Similarity	NPD1019	Discontinued
0.7426	Intermediate Similarity	NPD1241	Discontinued
0.7425	Intermediate Similarity	NPD1729	Discontinued
0.7407	Intermediate Similarity	NPD919	Approved
0.74	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD2403	Approved
0.7381	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD5710	Approved
0.7378	Intermediate Similarity	NPD5711	Approved
0.7371	Intermediate Similarity	NPD4363	Phase 3
0.7371	Intermediate Similarity	NPD4360	Phase 2
0.7365	Intermediate Similarity	NPD5844	Phase 1
0.7347	Intermediate Similarity	NPD2313	Discontinued
0.7347	Intermediate Similarity	NPD1296	Phase 2
0.7347	Intermediate Similarity	NPD411	Approved
0.7347	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD6104	Discontinued
0.7333	Intermediate Similarity	NPD3926	Phase 2
0.7317	Intermediate Similarity	NPD1247	Approved
0.7315	Intermediate Similarity	NPD447	Suspended
0.7308	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD4308	Phase 3
0.7273	Intermediate Similarity	NPD3972	Approved
0.7273	Intermediate Similarity	NPD1608	Approved
0.7244	Intermediate Similarity	NPD7390	Discontinued
0.7241	Intermediate Similarity	NPD3267	Approved
0.7241	Intermediate Similarity	NPD3266	Approved
0.7233	Intermediate Similarity	NPD3226	Approved
0.7232	Intermediate Similarity	NPD4361	Phase 2
0.7232	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD6798	Discontinued
0.7202	Intermediate Similarity	NPD3751	Discontinued
0.72	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6355	Discontinued
0.7191	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6004	Phase 3
0.719	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6002	Phase 3
0.719	Intermediate Similarity	NPD6005	Phase 3
0.7172	Intermediate Similarity	NPD3225	Approved
0.7171	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD3787	Discontinued
0.716	Intermediate Similarity	NPD1465	Phase 2
0.7143	Intermediate Similarity	NPD2424	Discontinued
0.7133	Intermediate Similarity	NPD1613	Approved
0.7133	Intermediate Similarity	NPD3142	Approved
0.7133	Intermediate Similarity	NPD3140	Approved
0.7133	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD3887	Approved
0.7113	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1652	Phase 2
0.7089	Intermediate Similarity	NPD4661	Approved
0.7089	Intermediate Similarity	NPD4662	Approved
0.7086	Intermediate Similarity	NPD1933	Approved
0.7078	Intermediate Similarity	NPD2346	Discontinued
0.7075	Intermediate Similarity	NPD5647	Approved
0.7063	Intermediate Similarity	NPD1778	Approved
0.7063	Intermediate Similarity	NPD17	Approved
0.7055	Intermediate Similarity	NPD5761	Phase 2
0.7055	Intermediate Similarity	NPD5760	Phase 2
0.7047	Intermediate Similarity	NPD3027	Phase 3
0.7047	Intermediate Similarity	NPD4625	Phase 3
0.7035	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD9494	Approved
0.7027	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD2861	Phase 2
0.702	Intermediate Similarity	NPD4307	Phase 2
0.7019	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD7458	Discontinued
0.7012	Intermediate Similarity	NPD4288	Approved
0.7012	Intermediate Similarity	NPD2296	Approved
0.7006	Intermediate Similarity	NPD2354	Approved
0.7006	Intermediate Similarity	NPD7199	Phase 2
0.7	Intermediate Similarity	NPD3764	Approved
0.6994	Remote Similarity	NPD7577	Discontinued
0.6992	Remote Similarity	NPD940	Approved
0.6992	Remote Similarity	NPD846	Approved
0.6982	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.698	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.698	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD7229	Phase 3
0.6959	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD6233	Phase 2
0.6949	Remote Similarity	NPD4287	Approved
0.6939	Remote Similarity	NPD1876	Approved
0.6935	Remote Similarity	NPD7584	Approved
0.6934	Remote Similarity	NPD74	Approved
0.6934	Remote Similarity	NPD9266	Approved
0.6934	Remote Similarity	NPD2684	Approved
0.6932	Remote Similarity	NPD8434	Phase 2
0.6923	Remote Similarity	NPD1894	Discontinued
0.6923	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD7213	Phase 3
0.6918	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD1481	Phase 2
0.6918	Remote Similarity	NPD7212	Phase 2
0.6909	Remote Similarity	NPD5353	Approved

Structure

NPC470399 OpenBabel07101718312D 26 27 0 0 1 0 0 0 0 0999 V2000 -9.1603 -2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1603 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 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 -8.2942 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 -0.6340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.4282 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.4282 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4282 -0.1340 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 -7.4282 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1603 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 -0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 0.8660 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 6 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57379195
ChEMBL	CHEMBL2023362
ZINC

Physicochemical Properties

Molecular Weight:	362.21
ALogP:	-0.1906
MLogP:	3.22
XLogP:	3.164
# Rotatable Bonds:	16
Polar Surface Area:	79.29
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	26

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