NPASS Natural Product

Natural Product: NPC260582

Natural Product ID:	NPC260582
Common Name:	(Z)-2-(3,4-Dihydroxybenzylidene)-6,7-Dihydroxybenzofuran-3(2H)-One
IUPAC Name:	(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one
Synonyms:
Molecular Formula:	C15H10O6
Standard InCHIKey:	PNIFOHGQPKXLJE-SDQBBNPISA-N
Standard InCHI:	InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6-
Canonical SMILES:	O=C1/C(=C/c2ccc(c(c2)O)O)/Oc2c1ccc(c2O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO10786	Trichocereus werdermannianus	Species	Cactaceae	Eukaryota		UNPD*
NPO7250	Ventilago vitiensis	Species	Rhamnaceae	Eukaryota		UNPD*
NPO26465	Coreopsis tinctoria	Species	Asteraceae	Eukaryota		PMID[25516207]
NPO29396	Bidens bipinnata	Species	Asteraceae	Eukaryota	Whole Plants	PMID[25282892]
NPO16682	Cirsium chinense	Species	Asteraceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	18.5	%	24878198
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	IC50	=	2700	nM	24878198

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 NPC260582 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	341
0.1-0.2	1429
0.2-0.3	3489
0.3-0.4	7589
0.4-0.5	4696
0.5-0.6	2627
0.6-0.7	3928
0.7-0.8	4105
0.8-0.85	1711
0.85-0.9	698
0.9-0.95	269
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.979	High Similarity	NPC140840
0.979	High Similarity	NPC86847
0.9726	High Similarity	NPC304954
0.9722	High Similarity	NPC19545
0.9533	High Similarity	NPC195832
0.953	High Similarity	NPC472461
0.9517	High Similarity	NPC168803
0.9452	High Similarity	NPC196277
0.9452	High Similarity	NPC43669
0.9452	High Similarity	NPC272721
0.94	High Similarity	NPC265511
0.9396	High Similarity	NPC189130
0.9392	High Similarity	NPC225731
0.9384	High Similarity	NPC74881
0.9384	High Similarity	NPC77378
0.9384	High Similarity	NPC51443
0.9346	High Similarity	NPC272722
0.9329	High Similarity	NPC82325
0.9329	High Similarity	NPC27208
0.9329	High Similarity	NPC279989
0.9329	High Similarity	NPC55205
0.9324	High Similarity	NPC45873
0.9324	High Similarity	NPC29231
0.9315	High Similarity	NPC179271
0.9315	High Similarity	NPC20791
0.9286	High Similarity	NPC1706
0.9286	High Similarity	NPC39305
0.9286	High Similarity	NPC59295
0.9286	High Similarity	NPC263092
0.9286	High Similarity	NPC1755
0.9272	High Similarity	NPC474638
0.9272	High Similarity	NPC43243
0.9272	High Similarity	NPC266960
0.9272	High Similarity	NPC245546
0.9267	High Similarity	NPC236223
0.9267	High Similarity	NPC179126
0.9267	High Similarity	NPC78326
0.9267	High Similarity	NPC270620
0.9262	High Similarity	NPC252933
0.9262	High Similarity	NPC54394
0.9262	High Similarity	NPC260895
0.9262	High Similarity	NPC200740
0.9262	High Similarity	NPC251110
0.9262	High Similarity	NPC31363
0.9262	High Similarity	NPC125062
0.9257	High Similarity	NPC259713
0.9257	High Similarity	NPC296197
0.9257	High Similarity	NPC216318
0.9257	High Similarity	NPC195351
0.9257	High Similarity	NPC17286
0.9247	High Similarity	NPC70136
0.9226	High Similarity	NPC36320
0.9221	High Similarity	NPC238995
0.9211	High Similarity	NPC110070
0.9211	High Similarity	NPC203891
0.9211	High Similarity	NPC163524
0.9211	High Similarity	NPC101830
0.9211	High Similarity	NPC305663
0.9211	High Similarity	NPC176665
0.9211	High Similarity	NPC287979
0.9205	High Similarity	NPC201451
0.9205	High Similarity	NPC44079
0.9205	High Similarity	NPC26227
0.92	High Similarity	NPC477231
0.92	High Similarity	NPC60972
0.92	High Similarity	NPC123886
0.92	High Similarity	NPC257648
0.92	High Similarity	NPC39732
0.9195	High Similarity	NPC248102
0.9195	High Similarity	NPC286342
0.9195	High Similarity	NPC149127
0.9195	High Similarity	NPC61620
0.9195	High Similarity	NPC77858
0.9195	High Similarity	NPC188871
0.9189	High Similarity	NPC12367
0.9189	High Similarity	NPC118726
0.9184	High Similarity	NPC169749
0.9178	High Similarity	NPC59551
0.9178	High Similarity	NPC142165
0.9178	High Similarity	NPC279121
0.9161	High Similarity	NPC254841
0.915	High Similarity	NPC261004
0.915	High Similarity	NPC288669
0.915	High Similarity	NPC9609
0.915	High Similarity	NPC105242
0.915	High Similarity	NPC18607
0.915	High Similarity	NPC152166
0.915	High Similarity	NPC19687
0.915	High Similarity	NPC300943
0.915	High Similarity	NPC176300
0.915	High Similarity	NPC115798
0.915	High Similarity	NPC204854
0.915	High Similarity	NPC55738
0.915	High Similarity	NPC193842
0.915	High Similarity	NPC7846
0.915	High Similarity	NPC130894
0.915	High Similarity	NPC4481
0.915	High Similarity	NPC191459
0.915	High Similarity	NPC253634
0.915	High Similarity	NPC143828
0.915	High Similarity	NPC18772
0.915	High Similarity	NPC16935
0.915	High Similarity	NPC25495
0.915	High Similarity	NPC22472
0.9145	High Similarity	NPC49824
0.9145	High Similarity	NPC247017
0.9145	High Similarity	NPC292107
0.9145	High Similarity	NPC98661
0.9139	High Similarity	NPC33051
0.9139	High Similarity	NPC246328
0.9139	High Similarity	NPC27532
0.9139	High Similarity	NPC88645
0.9139	High Similarity	NPC141212
0.9139	High Similarity	NPC58382
0.9139	High Similarity	NPC167091
0.9139	High Similarity	NPC256346
0.9139	High Similarity	NPC325028
0.9139	High Similarity	NPC271779
0.9139	High Similarity	NPC162351
0.9139	High Similarity	NPC227337
0.9139	High Similarity	NPC273462
0.9139	High Similarity	NPC49402
0.9139	High Similarity	NPC70433
0.9139	High Similarity	NPC206238
0.9139	High Similarity	NPC292214
0.9133	High Similarity	NPC133953
0.9133	High Similarity	NPC50403
0.9133	High Similarity	NPC236769
0.9133	High Similarity	NPC28274
0.9128	High Similarity	NPC159103
0.9128	High Similarity	NPC52005
0.9128	High Similarity	NPC87125
0.9128	High Similarity	NPC183950
0.9128	High Similarity	NPC137062
0.9128	High Similarity	NPC287101
0.9128	High Similarity	NPC270465
0.9128	High Similarity	NPC223579
0.9122	High Similarity	NPC117463
0.9122	High Similarity	NPC125449
0.9122	High Similarity	NPC239312
0.9122	High Similarity	NPC188074
0.9122	High Similarity	NPC130230
0.9122	High Similarity	NPC275772
0.9122	High Similarity	NPC95864
0.911	High Similarity	NPC175013
0.911	High Similarity	NPC287722
0.911	High Similarity	NPC254659
0.9103	High Similarity	NPC45449
0.9091	High Similarity	NPC269906
0.9085	High Similarity	NPC29841
0.9085	High Similarity	NPC52530
0.9085	High Similarity	NPC235215
0.9085	High Similarity	NPC472438
0.9085	High Similarity	NPC67876
0.9085	High Similarity	NPC7973
0.9085	High Similarity	NPC471515
0.9085	High Similarity	NPC224137
0.9085	High Similarity	NPC78302
0.9085	High Similarity	NPC227192
0.9085	High Similarity	NPC471479
0.9085	High Similarity	NPC189179
0.9085	High Similarity	NPC75215
0.9085	High Similarity	NPC93376
0.9079	High Similarity	NPC152951
0.9079	High Similarity	NPC189960
0.9079	High Similarity	NPC32557
0.9079	High Similarity	NPC168247
0.9079	High Similarity	NPC57674
0.9079	High Similarity	NPC256612
0.9079	High Similarity	NPC472280
0.9079	High Similarity	NPC20830
0.9079	High Similarity	NPC214138
0.9079	High Similarity	NPC2928
0.9079	High Similarity	NPC117992
0.9079	High Similarity	NPC230149
0.9073	High Similarity	NPC61506
0.9073	High Similarity	NPC188203
0.9073	High Similarity	NPC39007
0.9073	High Similarity	NPC36835
0.9073	High Similarity	NPC240476
0.9073	High Similarity	NPC246162
0.9073	High Similarity	NPC101996
0.9073	High Similarity	NPC9743
0.9073	High Similarity	NPC198826
0.9073	High Similarity	NPC239128
0.9073	High Similarity	NPC125300
0.9073	High Similarity	NPC156222
0.9073	High Similarity	NPC199100
0.9073	High Similarity	NPC83508
0.9073	High Similarity	NPC57030
0.9073	High Similarity	NPC100887
0.9073	High Similarity	NPC260491
0.9073	High Similarity	NPC301323
0.9073	High Similarity	NPC161277
0.9073	High Similarity	NPC212678
0.9073	High Similarity	NPC241498
0.9073	High Similarity	NPC275836
0.9073	High Similarity	NPC25270
0.9073	High Similarity	NPC222830
0.9073	High Similarity	NPC301123

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC260582 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	355
0.1-0.2	939
0.2-0.3	1784
0.3-0.4	2714
0.4-0.5	1753
0.5-0.6	1032
0.6-0.7	430
0.7-0.8	107
0.8-0.85	34
0.85-0.9	9
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9662	High Similarity	NPD3882	Suspended
0.9315	High Similarity	NPD1512	Approved
0.9178	High Similarity	NPD1511	Approved
0.9013	High Similarity	NPD2801	Approved
0.8947	High Similarity	NPD1934	Approved
0.875	High Similarity	NPD3818	Discontinued
0.871	High Similarity	NPD3817	Phase 2
0.8645	High Similarity	NPD2393	Clinical (unspecified phase)
0.8625	High Similarity	NPD6167	Clinical (unspecified phase)
0.8625	High Similarity	NPD6168	Clinical (unspecified phase)
0.8625	High Similarity	NPD6166	Phase 2
0.8611	High Similarity	NPD943	Approved
0.8543	High Similarity	NPD6799	Approved
0.8485	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8456	Intermediate Similarity	NPD1549	Phase 2
0.8438	Intermediate Similarity	NPD1247	Approved
0.8428	Intermediate Similarity	NPD919	Approved
0.8389	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8389	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD1510	Phase 2
0.8366	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD7075	Discontinued
0.8364	Intermediate Similarity	NPD6797	Phase 2
0.8356	Intermediate Similarity	NPD1240	Approved
0.8333	Intermediate Similarity	NPD3926	Phase 2
0.8313	Intermediate Similarity	NPD7251	Discontinued
0.8302	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8291	Intermediate Similarity	NPD1465	Phase 2
0.8291	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8263	Intermediate Similarity	NPD7808	Phase 3
0.8261	Intermediate Similarity	NPD5494	Approved
0.8255	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8243	Intermediate Similarity	NPD1607	Approved
0.8242	Intermediate Similarity	NPD7054	Approved
0.8217	Intermediate Similarity	NPD6599	Discontinued
0.8193	Intermediate Similarity	NPD7472	Approved
0.8193	Intermediate Similarity	NPD7074	Phase 3
0.8125	Intermediate Similarity	NPD5402	Approved
0.8113	Intermediate Similarity	NPD6801	Discontinued
0.8101	Intermediate Similarity	NPD4380	Phase 2
0.8054	Intermediate Similarity	NPD447	Suspended
0.8036	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD3749	Approved
0.8025	Intermediate Similarity	NPD5403	Approved
0.8013	Intermediate Similarity	NPD5401	Approved
0.8013	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD2796	Approved
0.7961	Intermediate Similarity	NPD1551	Phase 2
0.7959	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD6232	Discontinued
0.7933	Intermediate Similarity	NPD230	Phase 1
0.7922	Intermediate Similarity	NPD2800	Approved
0.7908	Intermediate Similarity	NPD2344	Approved
0.7904	Intermediate Similarity	NPD7473	Discontinued
0.7891	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7871	Intermediate Similarity	NPD3750	Approved
0.784	Intermediate Similarity	NPD7819	Suspended
0.7811	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD1243	Approved
0.7799	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD9494	Approved
0.7755	Intermediate Similarity	NPD1203	Approved
0.7748	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7748	Intermediate Similarity	NPD1613	Approved
0.7716	Intermediate Similarity	NPD7411	Suspended
0.7707	Intermediate Similarity	NPD2309	Approved
0.7688	Intermediate Similarity	NPD920	Approved
0.7683	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD6559	Discontinued
0.7673	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD3751	Discontinued
0.7602	Intermediate Similarity	NPD5844	Phase 1
0.7595	Intermediate Similarity	NPD6190	Approved
0.7564	Intermediate Similarity	NPD1471	Phase 3
0.7562	Intermediate Similarity	NPD2534	Approved
0.7562	Intermediate Similarity	NPD2532	Approved
0.7562	Intermediate Similarity	NPD2533	Approved
0.7551	Intermediate Similarity	NPD9269	Phase 2
0.7548	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD3748	Approved
0.7532	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2935	Discontinued
0.7468	Intermediate Similarity	NPD1933	Approved
0.7456	Intermediate Similarity	NPD7199	Phase 2
0.7456	Intermediate Similarity	NPD6959	Discontinued
0.7436	Intermediate Similarity	NPD2799	Discontinued
0.7434	Intermediate Similarity	NPD3027	Phase 3
0.7432	Intermediate Similarity	NPD9717	Approved
0.7427	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD7768	Phase 2
0.7421	Intermediate Similarity	NPD4628	Phase 3
0.7412	Intermediate Similarity	NPD3787	Discontinued
0.7401	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD2313	Discontinued
0.7378	Intermediate Similarity	NPD3226	Approved
0.7358	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD6234	Discontinued
0.7326	Intermediate Similarity	NPD2403	Approved
0.7317	Intermediate Similarity	NPD1653	Approved
0.7314	Intermediate Similarity	NPD5953	Discontinued
0.7297	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD9268	Approved
0.7278	Intermediate Similarity	NPD6100	Approved
0.7278	Intermediate Similarity	NPD6099	Approved
0.7273	Intermediate Similarity	NPD411	Approved
0.7267	Intermediate Similarity	NPD2354	Approved
0.7248	Intermediate Similarity	NPD422	Phase 1
0.7248	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD2163	Approved
0.7233	Intermediate Similarity	NPD2346	Discontinued
0.7232	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD1548	Phase 1
0.72	Intermediate Similarity	NPD1608	Approved
0.72	Intermediate Similarity	NPD7286	Phase 2
0.7198	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD6651	Approved
0.7182	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD4357	Discontinued
0.7171	Intermediate Similarity	NPD1470	Approved
0.7167	Intermediate Similarity	NPD8434	Phase 2
0.7161	Intermediate Similarity	NPD3764	Approved
0.716	Intermediate Similarity	NPD2296	Approved
0.7143	Intermediate Similarity	NPD2654	Approved
0.7143	Intermediate Similarity	NPD6832	Phase 2
0.7143	Intermediate Similarity	NPD37	Approved
0.7135	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6355	Discontinued
0.7134	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD1610	Phase 2
0.7118	Intermediate Similarity	NPD4965	Approved
0.7118	Intermediate Similarity	NPD4967	Phase 2
0.7118	Intermediate Similarity	NPD4966	Approved
0.7099	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7088	Intermediate Similarity	NPD4287	Approved
0.7079	Intermediate Similarity	NPD7685	Pre-registration
0.7069	Intermediate Similarity	NPD5242	Approved
0.7051	Intermediate Similarity	NPD6798	Discontinued
0.7045	Intermediate Similarity	NPD7228	Approved
0.7027	Intermediate Similarity	NPD5536	Phase 2
0.702	Intermediate Similarity	NPD1201	Approved
0.7019	Intermediate Similarity	NPD2353	Approved
0.7019	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD2798	Approved
0.7011	Intermediate Similarity	NPD5710	Approved
0.7011	Intermediate Similarity	NPD5711	Approved
0.7	Intermediate Similarity	NPD17	Approved
0.7	Intermediate Similarity	NPD4308	Phase 3
0.6993	Remote Similarity	NPD3225	Approved
0.6988	Remote Similarity	NPD5049	Phase 3
0.6982	Remote Similarity	NPD6385	Approved
0.6982	Remote Similarity	NPD6386	Approved
0.698	Remote Similarity	NPD9545	Approved
0.697	Remote Similarity	NPD7390	Discontinued
0.6968	Remote Similarity	NPD3018	Phase 2
0.6966	Remote Similarity	NPD1729	Discontinued
0.6966	Remote Similarity	NPD228	Approved
0.6962	Remote Similarity	NPD1558	Phase 1
0.6962	Remote Similarity	NPD4060	Phase 1
0.6959	Remote Similarity	NPD4288	Approved
0.6959	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD9493	Approved
0.6959	Remote Similarity	NPD5353	Approved
0.6943	Remote Similarity	NPD3268	Approved
0.6943	Remote Similarity	NPD1296	Phase 2
0.6932	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4908	Phase 1
0.6919	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD8313	Approved
0.6906	Remote Similarity	NPD8312	Approved
0.6899	Remote Similarity	NPD6233	Phase 2
0.6894	Remote Similarity	NPD7033	Discontinued
0.6879	Remote Similarity	NPD7095	Approved
0.6871	Remote Similarity	NPD1241	Discontinued
0.6863	Remote Similarity	NPD1481	Phase 2
0.6848	Remote Similarity	NPD3887	Approved
0.6842	Remote Similarity	NPD6782	Approved
0.6842	Remote Similarity	NPD6777	Approved
0.6842	Remote Similarity	NPD6779	Approved
0.6842	Remote Similarity	NPD6776	Approved
0.6842	Remote Similarity	NPD6780	Approved
0.6842	Remote Similarity	NPD6778	Approved
0.6842	Remote Similarity	NPD6781	Approved
0.6839	Remote Similarity	NPD1164	Approved
0.6839	Remote Similarity	NPD2797	Approved
0.6836	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD3146	Approved
0.6826	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6823	Remote Similarity	NPD7435	Discontinued
0.6818	Remote Similarity	NPD2983	Phase 2
0.6818	Remote Similarity	NPD2982	Phase 2
0.6818	Remote Similarity	NPD7229	Phase 3

Structure

CID260582 OpenBabel06191716062D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -1.9400 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 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5281292
ChEMBL	CHEMBL3298066
ZINC

Physicochemical Properties

Molecular Weight:	286.05
ALogP:	-2.2381
MLogP:	2.45
XLogP:	1.795
# Rotatable Bonds:	5
Polar Surface Area:	107.22
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	21

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