NPASS Natural Product

Natural Product: NPC124714

Natural Product ID:	NPC124714
Common Name:	7-Hydroxy-5,6-Dimethoxy-3-(4-Methoxyphenyl)Chromen-4-One
IUPAC Name:	7-hydroxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
Synonyms:
Molecular Formula:	C18H16O6
Standard InCHIKey:	CHDLFAIVPUPGAT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)12-9-24-14-8-13(19)17(22-2)18(23-3)15(14)16(12)20/h4-9,19H,1-3H3
Canonical SMILES:	COc1ccc(cc1)c1coc2c(c1=O)c(OC)c(c(c2)O)OC
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
NPO2687	Baphia bancoensis	Species	Fabaceae	Eukaryota	roots			PMID[19007285]

Biological Activity

Activity Type	# Activity
MIC	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	97500	nM	18198840
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	195000	nM	18198840
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	390000	nM	18198840
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	97500	nM	18973387

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 NPC124714 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	287
0.1-0.2	1208
0.2-0.3	2493
0.3-0.4	6240
0.4-0.5	6781
0.5-0.6	2423
0.6-0.7	3433
0.7-0.8	4306
0.8-0.85	1984
0.85-0.9	1098
0.9-0.95	510
0.95-1	126

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC100971
0.9932	High Similarity	NPC181209
0.9932	High Similarity	NPC35763
0.9932	High Similarity	NPC216769
0.9932	High Similarity	NPC100263
0.9932	High Similarity	NPC291802
0.9932	High Similarity	NPC131266
0.9932	High Similarity	NPC245382
0.9932	High Similarity	NPC121522
0.9932	High Similarity	NPC269451
0.9932	High Similarity	NPC209487
0.9864	High Similarity	NPC250557
0.9863	High Similarity	NPC262623
0.9863	High Similarity	NPC45291
0.9863	High Similarity	NPC19980
0.9797	High Similarity	NPC39184
0.9797	High Similarity	NPC130589
0.9797	High Similarity	NPC134287
0.9795	High Similarity	NPC10467
0.9795	High Similarity	NPC156953
0.9795	High Similarity	NPC239363
0.9726	High Similarity	NPC264289
0.9726	High Similarity	NPC142876
0.9726	High Similarity	NPC333691
0.9726	High Similarity	NPC139293
0.9726	High Similarity	NPC102003
0.9726	High Similarity	NPC200060
0.9726	High Similarity	NPC264550
0.9726	High Similarity	NPC92722
0.9726	High Similarity	NPC40290
0.9726	High Similarity	NPC195763
0.9726	High Similarity	NPC69430
0.9667	High Similarity	NPC78103
0.9664	High Similarity	NPC256612
0.9664	High Similarity	NPC20830
0.9664	High Similarity	NPC213622
0.9658	High Similarity	NPC203747
0.9658	High Similarity	NPC194653
0.9658	High Similarity	NPC254702
0.9658	High Similarity	NPC80710
0.9658	High Similarity	NPC15329
0.9658	High Similarity	NPC218490
0.9658	High Similarity	NPC139364
0.9658	High Similarity	NPC287395
0.9658	High Similarity	NPC131451
0.9658	High Similarity	NPC183655
0.96	High Similarity	NPC472916
0.9597	High Similarity	NPC274327
0.9597	High Similarity	NPC183878
0.9597	High Similarity	NPC145379
0.9597	High Similarity	NPC160951
0.9597	High Similarity	NPC255350
0.9597	High Similarity	NPC176775
0.9597	High Similarity	NPC280937
0.9597	High Similarity	NPC47781
0.9597	High Similarity	NPC22519
0.9597	High Similarity	NPC231018
0.9597	High Similarity	NPC69394
0.9595	High Similarity	NPC256406
0.9589	High Similarity	NPC93034
0.9589	High Similarity	NPC188074
0.9589	High Similarity	NPC119660
0.9589	High Similarity	NPC125449
0.9539	High Similarity	NPC476980
0.9536	High Similarity	NPC222814
0.9536	High Similarity	NPC96167
0.9536	High Similarity	NPC156057
0.9536	High Similarity	NPC162869
0.9536	High Similarity	NPC99597
0.9536	High Similarity	NPC474836
0.9536	High Similarity	NPC48208
0.9536	High Similarity	NPC474208
0.9536	High Similarity	NPC472913
0.9536	High Similarity	NPC470402
0.9536	High Similarity	NPC472914
0.9536	High Similarity	NPC210084
0.9536	High Similarity	NPC475267
0.9536	High Similarity	NPC245758
0.9536	High Similarity	NPC472910
0.9536	High Similarity	NPC472911
0.9533	High Similarity	NPC227325
0.9533	High Similarity	NPC208197
0.9533	High Similarity	NPC128863
0.9533	High Similarity	NPC2928
0.9533	High Similarity	NPC201136
0.9533	High Similarity	NPC146165
0.9533	High Similarity	NPC196439
0.9533	High Similarity	NPC167815
0.9533	High Similarity	NPC183597
0.9533	High Similarity	NPC92659
0.9533	High Similarity	NPC2476
0.9533	High Similarity	NPC138360
0.9533	High Similarity	NPC280339
0.9533	High Similarity	NPC4455
0.9533	High Similarity	NPC163780
0.9533	High Similarity	NPC50715
0.953	High Similarity	NPC241498
0.953	High Similarity	NPC239128
0.953	High Similarity	NPC198826
0.953	High Similarity	NPC256283
0.953	High Similarity	NPC120163
0.953	High Similarity	NPC187498
0.953	High Similarity	NPC100887
0.953	High Similarity	NPC71334
0.953	High Similarity	NPC212678
0.953	High Similarity	NPC57030
0.953	High Similarity	NPC222830
0.953	High Similarity	NPC156222
0.953	High Similarity	NPC39732
0.953	High Similarity	NPC188203
0.953	High Similarity	NPC275722
0.953	High Similarity	NPC293183
0.953	High Similarity	NPC301323
0.953	High Similarity	NPC83508
0.953	High Similarity	NPC275836
0.953	High Similarity	NPC162313
0.953	High Similarity	NPC131624
0.953	High Similarity	NPC60972
0.953	High Similarity	NPC25270
0.9521	High Similarity	NPC226987
0.9521	High Similarity	NPC165389
0.9521	High Similarity	NPC216314
0.9521	High Similarity	NPC12377
0.9521	High Similarity	NPC143903
0.9521	High Similarity	NPC120924
0.9521	High Similarity	NPC195919
0.9477	High Similarity	NPC295009
0.9477	High Similarity	NPC258331
0.9477	High Similarity	NPC260640
0.947	High Similarity	NPC235165
0.947	High Similarity	NPC49824
0.947	High Similarity	NPC255106
0.9467	High Similarity	NPC250822
0.9467	High Similarity	NPC75279
0.9467	High Similarity	NPC292214
0.9467	High Similarity	NPC271779
0.9467	High Similarity	NPC167091
0.9467	High Similarity	NPC472915
0.9467	High Similarity	NPC276409
0.9467	High Similarity	NPC88645
0.9467	High Similarity	NPC206238
0.9463	High Similarity	NPC226973
0.9463	High Similarity	NPC308451
0.9463	High Similarity	NPC208043
0.9459	High Similarity	NPC38545
0.9459	High Similarity	NPC171916
0.9416	High Similarity	NPC472448
0.9416	High Similarity	NPC81679
0.9416	High Similarity	NPC261470
0.9416	High Similarity	NPC83922
0.9412	High Similarity	NPC225624
0.9412	High Similarity	NPC285973
0.9408	High Similarity	NPC299520
0.9408	High Similarity	NPC101830
0.9408	High Similarity	NPC476981
0.9408	High Similarity	NPC189179
0.9408	High Similarity	NPC75215
0.9408	High Similarity	NPC110070
0.9408	High Similarity	NPC36852
0.9408	High Similarity	NPC78225
0.9408	High Similarity	NPC93376
0.9408	High Similarity	NPC181960
0.9408	High Similarity	NPC469584
0.9408	High Similarity	NPC129684
0.9408	High Similarity	NPC262286
0.9408	High Similarity	NPC224137
0.9408	High Similarity	NPC227192
0.9408	High Similarity	NPC203891
0.9404	High Similarity	NPC201451
0.9404	High Similarity	NPC37392
0.9404	High Similarity	NPC44079
0.9404	High Similarity	NPC26227
0.9404	High Similarity	NPC472909
0.94	High Similarity	NPC477231
0.94	High Similarity	NPC120537
0.94	High Similarity	NPC39007
0.94	High Similarity	NPC324233
0.94	High Similarity	NPC101996
0.94	High Similarity	NPC323626
0.94	High Similarity	NPC180234
0.94	High Similarity	NPC257648
0.94	High Similarity	NPC161277
0.94	High Similarity	NPC199100
0.94	High Similarity	NPC142540
0.9396	High Similarity	NPC45873
0.9396	High Similarity	NPC85131
0.9396	High Similarity	NPC184136
0.9396	High Similarity	NPC472279
0.9396	High Similarity	NPC306821
0.9392	High Similarity	NPC166036
0.9392	High Similarity	NPC203077
0.9392	High Similarity	NPC238279
0.9384	High Similarity	NPC242893
0.9384	High Similarity	NPC182842
0.9384	High Similarity	NPC142165
0.9384	High Similarity	NPC207732
0.9384	High Similarity	NPC38065
0.9351	High Similarity	NPC167678
0.9351	High Similarity	NPC266314
0.9351	High Similarity	NPC259456

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC124714 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	316
0.1-0.2	880
0.2-0.3	1563
0.3-0.4	2631
0.4-0.5	1945
0.5-0.6	1118
0.6-0.7	510
0.7-0.8	147
0.8-0.85	27
0.85-0.9	20
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9597	High Similarity	NPD2801	Approved
0.9272	High Similarity	NPD1934	Approved
0.9091	High Similarity	NPD3882	Suspended
0.9085	High Similarity	NPD2393	Clinical (unspecified phase)
0.8993	High Similarity	NPD1511	Approved
0.8938	High Similarity	NPD3818	Discontinued
0.8874	High Similarity	NPD1512	Approved
0.8836	High Similarity	NPD1510	Phase 2
0.8812	High Similarity	NPD6168	Clinical (unspecified phase)
0.8812	High Similarity	NPD6167	Clinical (unspecified phase)
0.8812	High Similarity	NPD6166	Phase 2
0.8782	High Similarity	NPD3817	Phase 2
0.8766	High Similarity	NPD4380	Phase 2
0.8679	High Similarity	NPD5494	Approved
0.8667	High Similarity	NPD4338	Clinical (unspecified phase)
0.865	High Similarity	NPD7054	Approved
0.8608	High Similarity	NPD4868	Clinical (unspecified phase)
0.8598	High Similarity	NPD7472	Approved
0.8598	High Similarity	NPD7074	Phase 3
0.8571	High Similarity	NPD6232	Discontinued
0.8562	High Similarity	NPD943	Approved
0.8562	High Similarity	NPD1240	Approved
0.8562	High Similarity	NPD4378	Clinical (unspecified phase)
0.8528	High Similarity	NPD7473	Discontinued
0.8446	Intermediate Similarity	NPD1607	Approved
0.8438	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8434	Intermediate Similarity	NPD6797	Phase 2
0.8411	Intermediate Similarity	NPD1549	Phase 2
0.84	Intermediate Similarity	NPD2796	Approved
0.8383	Intermediate Similarity	NPD7251	Discontinued
0.8344	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD7808	Phase 3
0.8323	Intermediate Similarity	NPD7075	Discontinued
0.8313	Intermediate Similarity	NPD5402	Approved
0.8282	Intermediate Similarity	NPD1247	Approved
0.8278	Intermediate Similarity	NPD2935	Discontinued
0.8258	Intermediate Similarity	NPD6799	Approved
0.825	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8205	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8204	Intermediate Similarity	NPD5844	Phase 1
0.8187	Intermediate Similarity	NPD6801	Discontinued
0.8137	Intermediate Similarity	NPD1465	Phase 2
0.8137	Intermediate Similarity	NPD7819	Suspended
0.8133	Intermediate Similarity	NPD230	Phase 1
0.8108	Intermediate Similarity	NPD3027	Phase 3
0.8107	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8101	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD6599	Discontinued
0.8052	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD7411	Suspended
0.7988	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7973	Intermediate Similarity	NPD9494	Approved
0.7964	Intermediate Similarity	NPD3926	Phase 2
0.7949	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD919	Approved
0.7875	Intermediate Similarity	NPD5403	Approved
0.7862	Intermediate Similarity	NPD2532	Approved
0.7862	Intermediate Similarity	NPD2534	Approved
0.7862	Intermediate Similarity	NPD2533	Approved
0.7849	Intermediate Similarity	NPD6559	Discontinued
0.7844	Intermediate Similarity	NPD6959	Discontinued
0.7834	Intermediate Similarity	NPD3750	Approved
0.7829	Intermediate Similarity	NPD1613	Approved
0.7829	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD6190	Approved
0.7778	Intermediate Similarity	NPD447	Suspended
0.775	Intermediate Similarity	NPD5401	Approved
0.7742	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD6234	Discontinued
0.7716	Intermediate Similarity	NPD1653	Approved
0.7711	Intermediate Similarity	NPD7768	Phase 2
0.7706	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD1551	Phase 2
0.7688	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD3749	Approved
0.7658	Intermediate Similarity	NPD2800	Approved
0.7658	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD920	Approved
0.7636	Intermediate Similarity	NPD37	Approved
0.7613	Intermediate Similarity	NPD6651	Approved
0.761	Intermediate Similarity	NPD4628	Phase 3
0.7582	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD2798	Approved
0.7544	Intermediate Similarity	NPD5242	Approved
0.7543	Intermediate Similarity	NPD7685	Pre-registration
0.7532	Intermediate Similarity	NPD2344	Approved
0.7531	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7199	Phase 2
0.7517	Intermediate Similarity	NPD9269	Phase 2
0.7516	Intermediate Similarity	NPD3748	Approved
0.7514	Intermediate Similarity	NPD3751	Discontinued
0.75	Intermediate Similarity	NPD4966	Approved
0.75	Intermediate Similarity	NPD4967	Phase 2
0.75	Intermediate Similarity	NPD4965	Approved
0.7486	Intermediate Similarity	NPD5953	Discontinued
0.7471	Intermediate Similarity	NPD7286	Phase 2
0.7469	Intermediate Similarity	NPD7390	Discontinued
0.7468	Intermediate Similarity	NPD2313	Discontinued
0.7455	Intermediate Similarity	NPD3226	Approved
0.7442	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD1243	Approved
0.7436	Intermediate Similarity	NPD1933	Approved
0.7423	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD7228	Approved
0.7407	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD2799	Discontinued
0.7401	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7384	Intermediate Similarity	NPD3787	Discontinued
0.7366	Intermediate Similarity	NPD6777	Approved
0.7366	Intermediate Similarity	NPD6780	Approved
0.7366	Intermediate Similarity	NPD6776	Approved
0.7366	Intermediate Similarity	NPD6778	Approved
0.7366	Intermediate Similarity	NPD6781	Approved
0.7366	Intermediate Similarity	NPD6782	Approved
0.7366	Intermediate Similarity	NPD6779	Approved
0.7365	Intermediate Similarity	NPD6385	Approved
0.7365	Intermediate Similarity	NPD6386	Approved
0.7362	Intermediate Similarity	NPD4357	Discontinued
0.7358	Intermediate Similarity	NPD6100	Approved
0.7358	Intermediate Similarity	NPD6099	Approved
0.7347	Intermediate Similarity	NPD5536	Phase 2
0.7346	Intermediate Similarity	NPD2309	Approved
0.7337	Intermediate Similarity	NPD5353	Approved
0.7321	Intermediate Similarity	NPD6844	Discontinued
0.7312	Intermediate Similarity	NPD2346	Discontinued
0.7283	Intermediate Similarity	NPD5710	Approved
0.7283	Intermediate Similarity	NPD5711	Approved
0.7273	Intermediate Similarity	NPD3018	Phase 2
0.7259	Intermediate Similarity	NPD2899	Discontinued
0.7255	Intermediate Similarity	NPD1203	Approved
0.7255	Intermediate Similarity	NPD1470	Approved
0.7249	Intermediate Similarity	NPD7435	Discontinued
0.7248	Intermediate Similarity	NPD9268	Approved
0.7246	Intermediate Similarity	NPD7458	Discontinued
0.7238	Intermediate Similarity	NPD8434	Phase 2
0.7238	Intermediate Similarity	NPD8150	Discontinued
0.7226	Intermediate Similarity	NPD4908	Phase 1
0.7226	Intermediate Similarity	NPD6832	Phase 2
0.7222	Intermediate Similarity	NPD2654	Approved
0.7219	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7033	Discontinued
0.7181	Intermediate Similarity	NPD1548	Phase 1
0.7178	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD3972	Approved
0.7167	Intermediate Similarity	NPD8313	Approved
0.7167	Intermediate Similarity	NPD8312	Approved
0.7158	Intermediate Similarity	NPD7698	Approved
0.7158	Intermediate Similarity	NPD7696	Phase 3
0.7158	Intermediate Similarity	NPD7697	Approved
0.715	Intermediate Similarity	NPD8151	Discontinued
0.7134	Intermediate Similarity	NPD3268	Approved
0.7134	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD2983	Phase 2
0.7124	Intermediate Similarity	NPD2982	Phase 2
0.712	Intermediate Similarity	NPD7871	Phase 2
0.712	Intermediate Similarity	NPD7870	Phase 2
0.7111	Intermediate Similarity	NPD7549	Discontinued
0.7105	Intermediate Similarity	NPD6823	Phase 2
0.7105	Intermediate Similarity	NPD1201	Approved
0.7105	Intermediate Similarity	NPD1610	Phase 2
0.7099	Intermediate Similarity	NPD7266	Discontinued
0.7098	Intermediate Similarity	NPD7701	Phase 2
0.7097	Intermediate Similarity	NPD6534	Approved
0.7097	Intermediate Similarity	NPD6535	Approved
0.7097	Intermediate Similarity	NPD4360	Phase 2
0.7097	Intermediate Similarity	NPD4363	Phase 3
0.7089	Intermediate Similarity	NPD6233	Phase 2
0.7081	Intermediate Similarity	NPD4308	Phase 3
0.7067	Intermediate Similarity	NPD9545	Approved
0.7059	Intermediate Similarity	NPD9717	Approved
0.7059	Intermediate Similarity	NPD2981	Phase 2
0.7055	Intermediate Similarity	NPD228	Approved
0.7051	Intermediate Similarity	NPD2861	Phase 2
0.7047	Intermediate Similarity	NPD9493	Approved
0.7047	Intermediate Similarity	NPD7584	Approved
0.7037	Intermediate Similarity	NPD5408	Approved
0.7037	Intermediate Similarity	NPD5405	Approved
0.7037	Intermediate Similarity	NPD5404	Approved
0.7037	Intermediate Similarity	NPD5406	Approved
0.7032	Intermediate Similarity	NPD2797	Approved
0.7026	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7026	Intermediate Similarity	NPD7874	Approved
0.7025	Intermediate Similarity	NPD3764	Approved
0.7025	Intermediate Similarity	NPD6798	Discontinued
0.7006	Intermediate Similarity	NPD2403	Approved
0.7006	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD422	Phase 1
0.699	Remote Similarity	NPD7801	Approved

Structure

NPC124714 OpenBabel07101719152D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.0622 2.5000 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 0.8660 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 -3.4641 1.0000 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 -0.0000 -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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 0.8660 -1.5000 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 -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 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 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 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 0.0000 1.0000 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 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10782482
ChEMBL	CHEMBL457449
ZINC

Physicochemical Properties

Molecular Weight:	328.09
ALogP:	-1.2824
MLogP:	2.78
XLogP:	2.106
# Rotatable Bonds:	8
Polar Surface Area:	74.22
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	24

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