NPASS Natural Product

Natural Product: NPC181960

Natural Product ID:	NPC181960
Common Name:	(S)-7-Hydroxy-3-(2,4,5-Trimethoxyphenyl)Chroman-4-One
IUPAC Name:	(3S)-7-hydroxy-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C18H18O6
Standard InCHIKey:	NBWNNMPJMTYRRO-CYBMUJFWSA-N
Standard InCHI:	InChI=1S/C18H18O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-8,13,19H,9H2,1-3H3/t13-/m1/s1
Canonical SMILES:	COc1cc(OC)c(cc1[C@H]1COc2c(C1=O)ccc(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
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	heartwood			PMID[23743282]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100000	nM	18500841

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 NPC181960 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	306
0.1-0.2	1186
0.2-0.3	2253
0.3-0.4	5722
0.4-0.5	7246
0.5-0.6	2494
0.6-0.7	3215
0.7-0.8	4497
0.8-0.85	1880
0.85-0.9	1416
0.9-0.95	629
0.95-1	45

Similarity Score	Similarity Level	Natural Product ID
0.9866	High Similarity	NPC31018
0.9866	High Similarity	NPC255807
0.9866	High Similarity	NPC472909
0.9799	High Similarity	NPC472915
0.9735	High Similarity	NPC472910
0.9735	High Similarity	NPC472913
0.9735	High Similarity	NPC472911
0.9735	High Similarity	NPC472914
0.9735	High Similarity	NPC129684
0.9735	High Similarity	NPC222814
0.9735	High Similarity	NPC96167
0.9735	High Similarity	NPC469584
0.9735	High Similarity	NPC299520
0.9735	High Similarity	NPC245758
0.9733	High Similarity	NPC37392
0.9669	High Similarity	NPC472916
0.9667	High Similarity	NPC280937
0.9664	High Similarity	NPC117579
0.9664	High Similarity	NPC149614
0.9605	High Similarity	NPC210084
0.9605	High Similarity	NPC48208
0.9605	High Similarity	NPC474208
0.9605	High Similarity	NPC475267
0.9605	High Similarity	NPC99597
0.9605	High Similarity	NPC474836
0.9605	High Similarity	NPC162869
0.9605	High Similarity	NPC156057
0.9603	High Similarity	NPC2928
0.9597	High Similarity	NPC179183
0.9545	High Similarity	NPC266314
0.9545	High Similarity	NPC474187
0.9542	High Similarity	NPC152904
0.9539	High Similarity	NPC255106
0.9539	High Similarity	NPC235165
0.9536	High Similarity	NPC292214
0.9536	High Similarity	NPC88645
0.9536	High Similarity	NPC271779
0.9536	High Similarity	NPC206238
0.9536	High Similarity	NPC167091
0.9536	High Similarity	NPC469550
0.9533	High Similarity	NPC226973
0.9533	High Similarity	NPC208043
0.9533	High Similarity	NPC262623
0.9533	High Similarity	NPC308451
0.953	High Similarity	NPC238366
0.9487	High Similarity	NPC234052
0.9481	High Similarity	NPC475886
0.9481	High Similarity	NPC474287
0.9477	High Similarity	NPC78225
0.9477	High Similarity	NPC217677
0.9477	High Similarity	NPC241904
0.9477	High Similarity	NPC262286
0.9477	High Similarity	NPC476981
0.9477	High Similarity	NPC36852
0.9477	High Similarity	NPC300727
0.9477	High Similarity	NPC165977
0.9474	High Similarity	NPC256612
0.9474	High Similarity	NPC213622
0.9474	High Similarity	NPC20830
0.947	High Similarity	NPC180234
0.947	High Similarity	NPC260979
0.947	High Similarity	NPC472912
0.947	High Similarity	NPC477231
0.947	High Similarity	NPC101996
0.947	High Similarity	NPC257648
0.947	High Similarity	NPC199100
0.947	High Similarity	NPC39007
0.947	High Similarity	NPC120537
0.947	High Similarity	NPC161277
0.9467	High Similarity	NPC306821
0.9467	High Similarity	NPC338131
0.9467	High Similarity	NPC239363
0.9467	High Similarity	NPC156953
0.9463	High Similarity	NPC63256
0.9463	High Similarity	NPC10304
0.9427	High Similarity	NPC128293
0.9427	High Similarity	NPC120593
0.9423	High Similarity	NPC273959
0.9419	High Similarity	NPC474186
0.9419	High Similarity	NPC474351
0.9419	High Similarity	NPC475883
0.9419	High Similarity	NPC308992
0.9419	High Similarity	NPC472275
0.9416	High Similarity	NPC95936
0.9416	High Similarity	NPC476242
0.9416	High Similarity	NPC250214
0.9416	High Similarity	NPC55738
0.9412	High Similarity	NPC303255
0.9412	High Similarity	NPC274730
0.9412	High Similarity	NPC191146
0.9412	High Similarity	NPC68093
0.9412	High Similarity	NPC138243
0.9408	High Similarity	NPC231018
0.9408	High Similarity	NPC47781
0.9408	High Similarity	NPC18727
0.9408	High Similarity	NPC176775
0.9408	High Similarity	NPC160951
0.9408	High Similarity	NPC274327
0.9408	High Similarity	NPC22519
0.9408	High Similarity	NPC69394
0.9408	High Similarity	NPC183878
0.9408	High Similarity	NPC145379
0.9408	High Similarity	NPC86485
0.9408	High Similarity	NPC255350
0.9408	High Similarity	NPC124714
0.9404	High Similarity	NPC171010
0.9404	High Similarity	NPC251110
0.9404	High Similarity	NPC31363
0.94	High Similarity	NPC328119
0.9396	High Similarity	NPC470511
0.9396	High Similarity	NPC119660
0.9396	High Similarity	NPC46941
0.9396	High Similarity	NPC93034
0.9363	High Similarity	NPC224280
0.9363	High Similarity	NPC25361
0.9359	High Similarity	NPC474162
0.9359	High Similarity	NPC472448
0.9359	High Similarity	NPC83922
0.9359	High Similarity	NPC229632
0.9359	High Similarity	NPC469575
0.9359	High Similarity	NPC474150
0.9355	High Similarity	NPC476980
0.9355	High Similarity	NPC228785
0.9355	High Similarity	NPC14353
0.9355	High Similarity	NPC56085
0.9355	High Similarity	NPC263449
0.9351	High Similarity	NPC108456
0.9351	High Similarity	NPC291508
0.9351	High Similarity	NPC470402
0.9351	High Similarity	NPC67876
0.9351	High Similarity	NPC223787
0.9346	High Similarity	NPC201136
0.9346	High Similarity	NPC208197
0.9346	High Similarity	NPC146165
0.9346	High Similarity	NPC4455
0.9346	High Similarity	NPC32557
0.9346	High Similarity	NPC152951
0.9346	High Similarity	NPC196439
0.9346	High Similarity	NPC138360
0.9346	High Similarity	NPC280339
0.9346	High Similarity	NPC57674
0.9346	High Similarity	NPC230149
0.9346	High Similarity	NPC113906
0.9346	High Similarity	NPC92659
0.9346	High Similarity	NPC183597
0.9346	High Similarity	NPC189960
0.9346	High Similarity	NPC167815
0.9346	High Similarity	NPC227325
0.9346	High Similarity	NPC226025
0.9346	High Similarity	NPC117992
0.9346	High Similarity	NPC163780
0.9346	High Similarity	NPC168247
0.9346	High Similarity	NPC50715
0.9346	High Similarity	NPC2476
0.9346	High Similarity	NPC128863
0.9342	High Similarity	NPC187498
0.9342	High Similarity	NPC181209
0.9342	High Similarity	NPC241498
0.9342	High Similarity	NPC293183
0.9342	High Similarity	NPC39732
0.9342	High Similarity	NPC256283
0.9342	High Similarity	NPC162313
0.9342	High Similarity	NPC302950
0.9342	High Similarity	NPC120163
0.9342	High Similarity	NPC188203
0.9342	High Similarity	NPC291802
0.9342	High Similarity	NPC269451
0.9342	High Similarity	NPC83508
0.9342	High Similarity	NPC216769
0.9342	High Similarity	NPC275722
0.9342	High Similarity	NPC209487
0.9342	High Similarity	NPC236637
0.9342	High Similarity	NPC100263
0.9342	High Similarity	NPC301123
0.9342	High Similarity	NPC275836
0.9342	High Similarity	NPC198826
0.9342	High Similarity	NPC239128
0.9342	High Similarity	NPC121522
0.9342	High Similarity	NPC212678
0.9342	High Similarity	NPC100971
0.9342	High Similarity	NPC57030
0.9342	High Similarity	NPC60972
0.9342	High Similarity	NPC131266
0.9342	High Similarity	NPC35763
0.9342	High Similarity	NPC25270
0.9342	High Similarity	NPC245382
0.9342	High Similarity	NPC100887
0.9342	High Similarity	NPC156222
0.9342	High Similarity	NPC301323
0.9342	High Similarity	NPC219582
0.9342	High Similarity	NPC222830
0.9342	High Similarity	NPC131624
0.9342	High Similarity	NPC71334
0.9338	High Similarity	NPC29231
0.9338	High Similarity	NPC248102
0.9338	High Similarity	NPC62042
0.9338	High Similarity	NPC61620
0.9333	High Similarity	NPC195202
0.9329	High Similarity	NPC231013
0.9329	High Similarity	NPC299011

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC181960 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	319
0.1-0.2	887
0.2-0.3	1526
0.3-0.4	2522
0.4-0.5	1959
0.5-0.6	1126
0.6-0.7	584
0.7-0.8	180
0.8-0.85	28
0.85-0.9	25
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9408	High Similarity	NPD2801	Approved
0.9342	High Similarity	NPD1934	Approved
0.9231	High Similarity	NPD5494	Approved
0.9156	High Similarity	NPD2393	Clinical (unspecified phase)
0.9038	High Similarity	NPD3882	Suspended
0.8882	High Similarity	NPD6167	Clinical (unspecified phase)
0.8882	High Similarity	NPD6168	Clinical (unspecified phase)
0.8882	High Similarity	NPD6166	Phase 2
0.8816	High Similarity	NPD1511	Approved
0.8773	High Similarity	NPD3818	Discontinued
0.8734	High Similarity	NPD3817	Phase 2
0.8733	High Similarity	NPD1549	Phase 2
0.8701	High Similarity	NPD1512	Approved
0.8679	High Similarity	NPD4868	Clinical (unspecified phase)
0.8667	High Similarity	NPD1550	Clinical (unspecified phase)
0.8667	High Similarity	NPD7074	Phase 3
0.8667	High Similarity	NPD1552	Clinical (unspecified phase)
0.8636	High Similarity	NPD4378	Clinical (unspecified phase)
0.8623	High Similarity	NPD4338	Clinical (unspecified phase)
0.8606	High Similarity	NPD7054	Approved
0.8606	High Similarity	NPD5844	Phase 1
0.8599	High Similarity	NPD4380	Phase 2
0.8598	High Similarity	NPD7473	Discontinued
0.8554	High Similarity	NPD7472	Approved
0.8553	High Similarity	NPD7819	Suspended
0.8533	High Similarity	NPD1510	Phase 2
0.8528	High Similarity	NPD6232	Discontinued
0.8509	High Similarity	NPD7075	Discontinued
0.8509	High Similarity	NPD4381	Clinical (unspecified phase)
0.85	High Similarity	NPD8443	Clinical (unspecified phase)
0.8477	Intermediate Similarity	NPD2796	Approved
0.8438	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD7808	Phase 3
0.8393	Intermediate Similarity	NPD6797	Phase 2
0.8389	Intermediate Similarity	NPD1240	Approved
0.8354	Intermediate Similarity	NPD1247	Approved
0.8343	Intermediate Similarity	NPD7251	Discontinued
0.8333	Intermediate Similarity	NPD6799	Approved
0.8323	Intermediate Similarity	NPD1465	Phase 2
0.8313	Intermediate Similarity	NPD7411	Suspended
0.828	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8278	Intermediate Similarity	NPD1607	Approved
0.8272	Intermediate Similarity	NPD5402	Approved
0.8253	Intermediate Similarity	NPD3926	Phase 2
0.825	Intermediate Similarity	NPD6599	Discontinued
0.8242	Intermediate Similarity	NPD6959	Discontinued
0.8176	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8148	Intermediate Similarity	NPD6801	Discontinued
0.8146	Intermediate Similarity	NPD943	Approved
0.8129	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD2935	Discontinued
0.8095	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD3749	Approved
0.8059	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD3750	Approved
0.8023	Intermediate Similarity	NPD6559	Discontinued
0.8012	Intermediate Similarity	NPD919	Approved
0.8	Intermediate Similarity	NPD7768	Phase 2
0.7974	Intermediate Similarity	NPD447	Suspended
0.7962	Intermediate Similarity	NPD2800	Approved
0.795	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD2532	Approved
0.7937	Intermediate Similarity	NPD2533	Approved
0.7937	Intermediate Similarity	NPD2534	Approved
0.7912	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7908	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7908	Intermediate Similarity	NPD1613	Approved
0.7885	Intermediate Similarity	NPD1551	Phase 2
0.7885	Intermediate Similarity	NPD6099	Approved
0.7885	Intermediate Similarity	NPD6100	Approved
0.7881	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD230	Phase 1
0.7848	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD5403	Approved
0.7834	Intermediate Similarity	NPD2344	Approved
0.7821	Intermediate Similarity	NPD2799	Discontinued
0.7815	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7811	Intermediate Similarity	NPD7199	Phase 2
0.7809	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD4628	Phase 3
0.7791	Intermediate Similarity	NPD3751	Discontinued
0.7778	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD4908	Phase 1
0.7744	Intermediate Similarity	NPD3226	Approved
0.7742	Intermediate Similarity	NPD1933	Approved
0.774	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD920	Approved
0.7722	Intermediate Similarity	NPD2346	Discontinued
0.7722	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD5401	Approved
0.7712	Intermediate Similarity	NPD3027	Phase 3
0.7711	Intermediate Similarity	NPD37	Approved
0.7707	Intermediate Similarity	NPD3748	Approved
0.7707	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6234	Discontinued
0.7688	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD1653	Approved
0.7679	Intermediate Similarity	NPD4967	Phase 2
0.7679	Intermediate Similarity	NPD4966	Approved
0.7679	Intermediate Similarity	NPD4965	Approved
0.767	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7661	Intermediate Similarity	NPD3787	Discontinued
0.7657	Intermediate Similarity	NPD5953	Discontinued
0.7654	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD1610	Phase 2
0.7644	Intermediate Similarity	NPD7286	Phase 2
0.764	Intermediate Similarity	NPD2309	Approved
0.7616	Intermediate Similarity	NPD5242	Approved
0.7607	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD2861	Phase 2
0.7582	Intermediate Similarity	NPD9494	Approved
0.758	Intermediate Similarity	NPD6651	Approved
0.7548	Intermediate Similarity	NPD2313	Discontinued
0.7533	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6190	Approved
0.7528	Intermediate Similarity	NPD8312	Approved
0.7528	Intermediate Similarity	NPD8313	Approved
0.7516	Intermediate Similarity	NPD1243	Approved
0.7516	Intermediate Similarity	NPD2798	Approved
0.7515	Intermediate Similarity	NPD5353	Approved
0.7514	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD6844	Discontinued
0.75	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD8434	Phase 2
0.7486	Intermediate Similarity	NPD7228	Approved
0.7485	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD7549	Discontinued
0.7457	Intermediate Similarity	NPD5710	Approved
0.7457	Intermediate Similarity	NPD5711	Approved
0.7451	Intermediate Similarity	NPD1203	Approved
0.7446	Intermediate Similarity	NPD4360	Phase 2
0.7446	Intermediate Similarity	NPD4363	Phase 3
0.7439	Intermediate Similarity	NPD7390	Discontinued
0.7436	Intermediate Similarity	NPD3268	Approved
0.7434	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7433	Intermediate Similarity	NPD6779	Approved
0.7433	Intermediate Similarity	NPD6780	Approved
0.7433	Intermediate Similarity	NPD6781	Approved
0.7433	Intermediate Similarity	NPD6782	Approved
0.7433	Intermediate Similarity	NPD6776	Approved
0.7433	Intermediate Similarity	NPD6777	Approved
0.7433	Intermediate Similarity	NPD6778	Approved
0.7419	Intermediate Similarity	NPD6832	Phase 2
0.7405	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD8150	Discontinued
0.7371	Intermediate Similarity	NPD2403	Approved
0.7368	Intermediate Similarity	NPD1608	Approved
0.7356	Intermediate Similarity	NPD7229	Phase 3
0.7338	Intermediate Similarity	NPD2797	Approved
0.7337	Intermediate Similarity	NPD6385	Approved
0.7337	Intermediate Similarity	NPD6386	Approved
0.7337	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD7458	Discontinued
0.7321	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD4749	Approved
0.7316	Intermediate Similarity	NPD7435	Discontinued
0.7316	Intermediate Similarity	NPD7698	Approved
0.7316	Intermediate Similarity	NPD7697	Approved
0.7316	Intermediate Similarity	NPD7696	Phase 3
0.7289	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD7871	Phase 2
0.7277	Intermediate Similarity	NPD7870	Phase 2
0.7267	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD1548	Phase 1
0.7267	Intermediate Similarity	NPD7033	Discontinued
0.7261	Intermediate Similarity	NPD4625	Phase 3
0.7255	Intermediate Similarity	NPD9717	Approved
0.7229	Intermediate Similarity	NPD4357	Discontinued
0.7226	Intermediate Similarity	NPD1470	Approved
0.7219	Intermediate Similarity	NPD4361	Phase 2
0.7219	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD8151	Discontinued
0.7215	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD8127	Discontinued
0.72	Intermediate Similarity	NPD5536	Phase 2
0.7188	Intermediate Similarity	NPD6355	Discontinued
0.7181	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD6823	Phase 2
0.7171	Intermediate Similarity	NPD17	Approved
0.717	Intermediate Similarity	NPD6233	Phase 2
0.7166	Intermediate Similarity	NPD6534	Approved
0.7166	Intermediate Similarity	NPD6535	Approved
0.7165	Intermediate Similarity	NPD7701	Phase 2
0.716	Intermediate Similarity	NPD4308	Phase 3
0.7152	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4110	Phase 3
0.7151	Intermediate Similarity	NPD5760	Phase 2
0.7151	Intermediate Similarity	NPD5761	Phase 2
0.7143	Intermediate Similarity	NPD7801	Approved
0.7143	Intermediate Similarity	NPD3972	Approved
0.7143	Intermediate Similarity	NPD7783	Phase 2
0.7143	Intermediate Similarity	NPD9269	Phase 2
0.7143	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD4287	Approved
0.7134	Intermediate Similarity	NPD3018	Phase 2

Structure

NPC181960 OpenBabel07101718222D 24 26 0 0 1 0 0 0 0 0999 V2000 -0.0000 -3.0000 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 6.0622 -1.5000 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 5.1962 -3.0000 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 1.7321 -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 2 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 -2.5000 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 0.0000 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 6.9282 -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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 12 1 6 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71713959
ChEMBL	CHEMBL2397753
ZINC

Physicochemical Properties

Molecular Weight:	330.11
ALogP:	-1.1667
MLogP:	2.78
XLogP:	1.324
# 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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