NPASS Natural Product

Natural Product: NPC204290

Natural Product ID:	NPC204290
Common Name:	Morusignin J
IUPAC Name:	6,8,11-trihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-c]xanthen-7-one
Synonyms:	Morusignin J
Molecular Formula:	C23H22O6
Standard InCHIKey:	UTJUCKQNRWMQHF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H22O6/c1-11(2)5-6-12-18(26)17-19(27)16-14(24)7-8-15(25)22(16)28-21(17)13-9-10-23(3,4)29-20(12)13/h5,7-10,24-26H,6H2,1-4H3
Canonical SMILES:	CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c(o2)c(O)ccc1O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO32914	garcinia propinqua	Species	Clusiaceae	Eukaryota	Twigs	PMID[22963193]
NPO22337	Garcinia dulcis	Species	Clusiaceae	Eukaryota		TCMID*
NPO2955	Morus insignis	Species	Moraceae	Eukaryota		TCMID*
NPO28265	Morus alba	Species	Moraceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128	ug/ml	22963193
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128	ug/ml	22963193

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 NPC204290 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	340
0.1-0.2	1276
0.2-0.3	2744
0.3-0.4	6929
0.4-0.5	5995
0.5-0.6	2481
0.6-0.7	3497
0.7-0.8	4052
0.8-0.85	1713
0.85-0.9	1139
0.9-0.95	646
0.95-1	77

Similarity Score	Similarity Level	Natural Product ID
0.9934	High Similarity	NPC29876
0.9934	High Similarity	NPC167678
0.9869	High Similarity	NPC472448
0.9869	High Similarity	NPC83922
0.9805	High Similarity	NPC23298
0.9805	High Similarity	NPC189473
0.9804	High Similarity	NPC259456
0.9801	High Similarity	NPC191146
0.9801	High Similarity	NPC68093
0.9742	High Similarity	NPC275780
0.9742	High Similarity	NPC472450
0.9742	High Similarity	NPC239752
0.9739	High Similarity	NPC476980
0.9737	High Similarity	NPC474681
0.9737	High Similarity	NPC78225
0.9737	High Similarity	NPC218313
0.9679	High Similarity	NPC39091
0.9679	High Similarity	NPC37870
0.9679	High Similarity	NPC472449
0.9677	High Similarity	NPC306321
0.9677	High Similarity	NPC303460
0.9673	High Similarity	NPC204879
0.9671	High Similarity	NPC138243
0.9671	High Similarity	NPC5322
0.9671	High Similarity	NPC6633
0.9671	High Similarity	NPC471985
0.9671	High Similarity	NPC276444
0.9671	High Similarity	NPC133970
0.9613	High Similarity	NPC25152
0.9613	High Similarity	NPC329760
0.9613	High Similarity	NPC229632
0.9613	High Similarity	NPC474150
0.9613	High Similarity	NPC474162
0.9613	High Similarity	NPC261470
0.961	High Similarity	NPC119209
0.961	High Similarity	NPC471973
0.961	High Similarity	NPC139036
0.961	High Similarity	NPC192686
0.961	High Similarity	NPC118256
0.9608	High Similarity	NPC36852
0.9608	High Similarity	NPC262286
0.9608	High Similarity	NPC476630
0.9608	High Similarity	NPC476981
0.9608	High Similarity	NPC218871
0.9605	High Similarity	NPC472280
0.9605	High Similarity	NPC200246
0.9551	High Similarity	NPC236521
0.9551	High Similarity	NPC207690
0.9551	High Similarity	NPC152659
0.9551	High Similarity	NPC248638
0.9548	High Similarity	NPC266314
0.9548	High Similarity	NPC234644
0.9548	High Similarity	NPC61010
0.9548	High Similarity	NPC258331
0.9548	High Similarity	NPC474038
0.9545	High Similarity	NPC250214
0.9545	High Similarity	NPC100123
0.9545	High Similarity	NPC95936
0.9545	High Similarity	NPC474290
0.9542	High Similarity	NPC472455
0.9542	High Similarity	NPC470600
0.9539	High Similarity	NPC33051
0.9539	High Similarity	NPC47781
0.9539	High Similarity	NPC22519
0.9539	High Similarity	NPC49402
0.9539	High Similarity	NPC176775
0.9539	High Similarity	NPC273462
0.9539	High Similarity	NPC70433
0.9539	High Similarity	NPC255350
0.9539	High Similarity	NPC227337
0.9539	High Similarity	NPC274327
0.9539	High Similarity	NPC183878
0.9539	High Similarity	NPC145379
0.9539	High Similarity	NPC69394
0.9539	High Similarity	NPC231018
0.9539	High Similarity	NPC160951
0.9539	High Similarity	NPC170492
0.949	High Similarity	NPC50960
0.9484	High Similarity	NPC56085
0.9484	High Similarity	NPC14353
0.9484	High Similarity	NPC475784
0.9484	High Similarity	NPC246478
0.9484	High Similarity	NPC320359
0.9484	High Similarity	NPC228785
0.9484	High Similarity	NPC200746
0.9484	High Similarity	NPC188433
0.9481	High Similarity	NPC472914
0.9481	High Similarity	NPC162869
0.9481	High Similarity	NPC136674
0.9481	High Similarity	NPC472911
0.9481	High Similarity	NPC284820
0.9481	High Similarity	NPC156057
0.9481	High Similarity	NPC223787
0.9481	High Similarity	NPC52889
0.9481	High Similarity	NPC245758
0.9481	High Similarity	NPC27337
0.9481	High Similarity	NPC475267
0.9481	High Similarity	NPC474836
0.9481	High Similarity	NPC222814
0.9481	High Similarity	NPC472910
0.9481	High Similarity	NPC474208
0.9481	High Similarity	NPC96167
0.9481	High Similarity	NPC472913
0.9481	High Similarity	NPC48208
0.9481	High Similarity	NPC473272
0.9477	High Similarity	NPC117992
0.9477	High Similarity	NPC152951
0.9477	High Similarity	NPC256612
0.9477	High Similarity	NPC163780
0.9477	High Similarity	NPC113906
0.9477	High Similarity	NPC230149
0.9477	High Similarity	NPC50715
0.9477	High Similarity	NPC227325
0.9477	High Similarity	NPC196439
0.9477	High Similarity	NPC234255
0.9477	High Similarity	NPC201136
0.9477	High Similarity	NPC2476
0.9477	High Similarity	NPC167815
0.9477	High Similarity	NPC213622
0.9477	High Similarity	NPC57674
0.9477	High Similarity	NPC146165
0.9477	High Similarity	NPC256925
0.9477	High Similarity	NPC4455
0.9477	High Similarity	NPC138360
0.9477	High Similarity	NPC280339
0.9477	High Similarity	NPC92659
0.9477	High Similarity	NPC168247
0.9477	High Similarity	NPC20830
0.9477	High Similarity	NPC183597
0.9477	High Similarity	NPC128863
0.9474	High Similarity	NPC120163
0.9474	High Similarity	NPC275836
0.9474	High Similarity	NPC301323
0.9474	High Similarity	NPC471982
0.9474	High Similarity	NPC198826
0.9474	High Similarity	NPC293183
0.9474	High Similarity	NPC162313
0.9474	High Similarity	NPC212678
0.9474	High Similarity	NPC131624
0.9474	High Similarity	NPC120537
0.9474	High Similarity	NPC83508
0.9474	High Similarity	NPC25270
0.9474	High Similarity	NPC239128
0.9474	High Similarity	NPC222830
0.9474	High Similarity	NPC156222
0.9474	High Similarity	NPC256283
0.9474	High Similarity	NPC237994
0.9474	High Similarity	NPC57030
0.9474	High Similarity	NPC71334
0.9474	High Similarity	NPC249570
0.9474	High Similarity	NPC241498
0.9474	High Similarity	NPC199100
0.9474	High Similarity	NPC187498
0.9474	High Similarity	NPC188203
0.9474	High Similarity	NPC100887
0.9474	High Similarity	NPC275722
0.9474	High Similarity	NPC180234
0.947	High Similarity	NPC3825
0.947	High Similarity	NPC88804
0.947	High Similarity	NPC61620
0.943	High Similarity	NPC120593
0.9427	High Similarity	NPC41301
0.9427	High Similarity	NPC220313
0.9427	High Similarity	NPC186686
0.9427	High Similarity	NPC146134
0.9427	High Similarity	NPC472625
0.9423	High Similarity	NPC134783
0.9423	High Similarity	NPC471210
0.9423	High Similarity	NPC26326
0.9423	High Similarity	NPC40491
0.9423	High Similarity	NPC40037
0.9423	High Similarity	NPC57715
0.9423	High Similarity	NPC472632
0.9423	High Similarity	NPC278052
0.9423	High Similarity	NPC198829
0.9419	High Similarity	NPC185258
0.9419	High Similarity	NPC184755
0.9419	High Similarity	NPC476242
0.9419	High Similarity	NPC152904
0.9419	High Similarity	NPC74178
0.9419	High Similarity	NPC172770
0.9416	High Similarity	NPC235165
0.9416	High Similarity	NPC274730
0.9416	High Similarity	NPC195796
0.9416	High Similarity	NPC472916
0.9416	High Similarity	NPC255106
0.9416	High Similarity	NPC291878
0.9416	High Similarity	NPC142339
0.9416	High Similarity	NPC49824
0.9416	High Similarity	NPC35038
0.9416	High Similarity	NPC278778
0.9412	High Similarity	NPC88645
0.9412	High Similarity	NPC206238
0.9412	High Similarity	NPC292214
0.9412	High Similarity	NPC476631
0.9412	High Similarity	NPC271779
0.9412	High Similarity	NPC250822
0.9412	High Similarity	NPC75279
0.9412	High Similarity	NPC276409
0.9412	High Similarity	NPC167091

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC204290 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	354
0.1-0.2	912
0.2-0.3	1609
0.3-0.4	2690
0.4-0.5	1893
0.5-0.6	1050
0.6-0.7	456
0.7-0.8	148
0.8-0.85	28
0.85-0.9	17
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9539	High Similarity	NPD2801	Approved
0.9286	High Similarity	NPD2393	Clinical (unspecified phase)
0.9221	High Similarity	NPD1934	Approved
0.9073	High Similarity	NPD1511	Approved
0.8954	High Similarity	NPD1512	Approved
0.8889	High Similarity	NPD6166	Phase 2
0.8889	High Similarity	NPD6168	Clinical (unspecified phase)
0.8889	High Similarity	NPD6167	Clinical (unspecified phase)
0.8875	High Similarity	NPD5494	Approved
0.8805	High Similarity	NPD3882	Suspended
0.8766	High Similarity	NPD4378	Clinical (unspecified phase)
0.8743	High Similarity	NPD4338	Clinical (unspecified phase)
0.8727	High Similarity	NPD7054	Approved
0.8726	High Similarity	NPD4380	Phase 2
0.8675	High Similarity	NPD7074	Phase 3
0.8675	High Similarity	NPD7472	Approved
0.8667	High Similarity	NPD3818	Discontinued
0.8645	High Similarity	NPD7410	Clinical (unspecified phase)
0.8625	High Similarity	NPD3817	Phase 2
0.8571	High Similarity	NPD4868	Clinical (unspecified phase)
0.8512	High Similarity	NPD6797	Phase 2
0.8462	Intermediate Similarity	NPD7251	Discontinued
0.8424	Intermediate Similarity	NPD6232	Discontinued
0.8412	Intermediate Similarity	NPD7808	Phase 3
0.8405	Intermediate Similarity	NPD7075	Discontinued
0.8405	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8393	Intermediate Similarity	NPD5844	Phase 1
0.8383	Intermediate Similarity	NPD7473	Discontinued
0.8333	Intermediate Similarity	NPD1465	Phase 2
0.8333	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8312	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8312	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8284	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8258	Intermediate Similarity	NPD1549	Phase 2
0.8253	Intermediate Similarity	NPD1247	Approved
0.8221	Intermediate Similarity	NPD7819	Suspended
0.821	Intermediate Similarity	NPD7411	Suspended
0.8182	Intermediate Similarity	NPD1510	Phase 2
0.8171	Intermediate Similarity	NPD5402	Approved
0.816	Intermediate Similarity	NPD6801	Discontinued
0.8158	Intermediate Similarity	NPD943	Approved
0.8144	Intermediate Similarity	NPD6959	Discontinued
0.8129	Intermediate Similarity	NPD2796	Approved
0.8081	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD1240	Approved
0.8013	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD2935	Discontinued
0.8	Intermediate Similarity	NPD6799	Approved
0.7975	Intermediate Similarity	NPD2800	Approved
0.7964	Intermediate Similarity	NPD3749	Approved
0.7947	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD1607	Approved
0.7931	Intermediate Similarity	NPD6559	Discontinued
0.7925	Intermediate Similarity	NPD3750	Approved
0.7917	Intermediate Similarity	NPD919	Approved
0.7895	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD3926	Phase 2
0.7821	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD6599	Discontinued
0.7806	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD1613	Approved
0.7799	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD7768	Phase 2
0.7756	Intermediate Similarity	NPD447	Suspended
0.7744	Intermediate Similarity	NPD5403	Approved
0.7735	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD2534	Approved
0.773	Intermediate Similarity	NPD2532	Approved
0.773	Intermediate Similarity	NPD2533	Approved
0.7677	Intermediate Similarity	NPD2313	Discontinued
0.7673	Intermediate Similarity	NPD6100	Approved
0.7673	Intermediate Similarity	NPD6099	Approved
0.7654	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD3226	Approved
0.7643	Intermediate Similarity	NPD230	Phase 1
0.764	Intermediate Similarity	NPD1243	Approved
0.764	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD920	Approved
0.7636	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7634	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD2346	Discontinued
0.7622	Intermediate Similarity	NPD5401	Approved
0.7613	Intermediate Similarity	NPD3027	Phase 3
0.761	Intermediate Similarity	NPD3748	Approved
0.761	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD2799	Discontinued
0.761	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD3751	Discontinued
0.759	Intermediate Similarity	NPD1653	Approved
0.7572	Intermediate Similarity	NPD3787	Discontinued
0.7561	Intermediate Similarity	NPD7390	Discontinued
0.7516	Intermediate Similarity	NPD2344	Approved
0.7515	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6234	Discontinued
0.7486	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6651	Approved
0.7472	Intermediate Similarity	NPD5953	Discontinued
0.7458	Intermediate Similarity	NPD7286	Phase 2
0.7455	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD1551	Phase 2
0.7452	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD6778	Approved
0.7447	Intermediate Similarity	NPD6780	Approved
0.7447	Intermediate Similarity	NPD6776	Approved
0.7447	Intermediate Similarity	NPD6782	Approved
0.7447	Intermediate Similarity	NPD6781	Approved
0.7447	Intermediate Similarity	NPD6777	Approved
0.7447	Intermediate Similarity	NPD6779	Approved
0.7439	Intermediate Similarity	NPD6190	Approved
0.743	Intermediate Similarity	NPD7685	Pre-registration
0.7421	Intermediate Similarity	NPD1933	Approved
0.7414	Intermediate Similarity	NPD7199	Phase 2
0.7401	Intermediate Similarity	NPD7228	Approved
0.7394	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD4625	Phase 3
0.7378	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD4628	Phase 3
0.7372	Intermediate Similarity	NPD9494	Approved
0.7366	Intermediate Similarity	NPD4363	Phase 3
0.7366	Intermediate Similarity	NPD4360	Phase 2
0.7348	Intermediate Similarity	NPD8313	Approved
0.7348	Intermediate Similarity	NPD8312	Approved
0.7338	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2309	Approved
0.733	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD7435	Discontinued
0.7325	Intermediate Similarity	NPD4908	Phase 1
0.7322	Intermediate Similarity	NPD8150	Discontinued
0.731	Intermediate Similarity	NPD37	Approved
0.731	Intermediate Similarity	NPD6844	Discontinued
0.7306	Intermediate Similarity	NPD7584	Approved
0.7305	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7287	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD4965	Approved
0.7283	Intermediate Similarity	NPD4967	Phase 2
0.7283	Intermediate Similarity	NPD4966	Approved
0.7273	Intermediate Similarity	NPD5711	Approved
0.7273	Intermediate Similarity	NPD5710	Approved
0.7245	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD7783	Phase 2
0.7244	Intermediate Similarity	NPD1203	Approved
0.724	Intermediate Similarity	NPD7696	Phase 3
0.724	Intermediate Similarity	NPD7698	Approved
0.724	Intermediate Similarity	NPD7697	Approved
0.7233	Intermediate Similarity	NPD3268	Approved
0.7228	Intermediate Similarity	NPD8434	Phase 2
0.7205	Intermediate Similarity	NPD5124	Phase 1
0.7205	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7870	Phase 2
0.7202	Intermediate Similarity	NPD7871	Phase 2
0.7198	Intermediate Similarity	NPD7549	Discontinued
0.7197	Intermediate Similarity	NPD2798	Approved
0.7188	Intermediate Similarity	NPD6823	Phase 2
0.7181	Intermediate Similarity	NPD6534	Approved
0.7181	Intermediate Similarity	NPD6535	Approved
0.7179	Intermediate Similarity	NPD7701	Phase 2
0.7178	Intermediate Similarity	NPD4308	Phase 3
0.7178	Intermediate Similarity	NPD7033	Discontinued
0.7161	Intermediate Similarity	NPD9269	Phase 2
0.7152	Intermediate Similarity	NPD2424	Discontinued
0.7151	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD8151	Discontinued
0.7135	Intermediate Similarity	NPD5242	Approved
0.7134	Intermediate Similarity	NPD2797	Approved
0.7115	Intermediate Similarity	NPD4749	Approved
0.7107	Intermediate Similarity	NPD7874	Approved
0.7107	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD422	Phase 1
0.7097	Intermediate Similarity	NPD1610	Phase 2
0.7097	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD2403	Approved
0.7079	Intermediate Similarity	NPD7229	Phase 3
0.7071	Intermediate Similarity	NPD7801	Approved
0.707	Intermediate Similarity	NPD3225	Approved
0.7068	Intermediate Similarity	NPD7699	Phase 2
0.7068	Intermediate Similarity	NPD7700	Phase 2
0.7059	Intermediate Similarity	NPD1548	Phase 1
0.7059	Intermediate Similarity	NPD4287	Approved
0.7053	Intermediate Similarity	NPD4361	Phase 2
0.7053	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD1608	Approved
0.7051	Intermediate Similarity	NPD9717	Approved
0.7044	Intermediate Similarity	NPD2861	Phase 2
0.7035	Intermediate Similarity	NPD7458	Discontinued
0.7035	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD5405	Approved
0.703	Intermediate Similarity	NPD5404	Approved
0.703	Intermediate Similarity	NPD5406	Approved
0.703	Intermediate Similarity	NPD5408	Approved
0.7029	Intermediate Similarity	NPD4288	Approved
0.7029	Intermediate Similarity	NPD5353	Approved
0.7025	Intermediate Similarity	NPD1470	Approved
0.7	Intermediate Similarity	NPD6832	Phase 2
0.6995	Remote Similarity	NPD2899	Discontinued
0.6994	Remote Similarity	NPD6585	Discontinued
0.6994	Remote Similarity	NPD1899	Clinical (unspecified phase)

Structure

CID204290 OpenBabel06191715592D 29 32 0 0 0 0 0 0 0 0999 V2000 -1.7321 3.0000 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 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 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 2.0000 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 6.0622 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 0.8660 -1.5000 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 0.8660 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 2.5981 1.5000 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 3.4641 2.0000 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 2.5981 0.5000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 11 1 0 0 0 0 2 11 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 23 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 22 2 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 29 1 0 0 0 0 21 28 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71452951
ChEMBL	CHEMBL2147812
ZINC

Physicochemical Properties

Molecular Weight:	394.14
ALogP:	0.9864
MLogP:	3.33
XLogP:	2.521
# Rotatable Bonds:	9
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	29

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