NPASS Natural Product

Natural Product: NPC272722

Natural Product ID:	NPC272722
Common Name:	Lespeflorin F1
IUPAC Name:	2-(4-hydroxy-2,3-dimethoxyphenyl)-7-methoxy-1-benzofuran-6-ol
Synonyms:	Lespeflorin F1
Molecular Formula:	C17H16O6
Standard InCHIKey:	JPIDUHLSGGDKPQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H16O6/c1-20-15-10(5-7-12(19)17(15)22-3)13-8-9-4-6-11(18)16(21-2)14(9)23-13/h4-8,18-19H,1-3H3
Canonical SMILES:	COc1c(O)ccc(c1OC)c1oc2c(c1)ccc(c2OC)O
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
NPO13293	Lespedeza floribunda	Species	Fabaceae	Eukaryota	roots			PMID[19132934]

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	=	10800	nM	PubChem BioAssay data set

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 NPC272722 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	332
0.1-0.2	1247
0.2-0.3	2858
0.3-0.4	6847
0.4-0.5	5977
0.5-0.6	2570
0.6-0.7	3670
0.7-0.8	4373
0.8-0.85	1766
0.85-0.9	1009
0.9-0.95	222
0.95-1	18

Similarity Score	Similarity Level	Natural Product ID
0.9871	High Similarity	NPC36320
0.9744	High Similarity	NPC45449
0.9679	High Similarity	NPC263092
0.9679	High Similarity	NPC39305
0.9679	High Similarity	NPC1706
0.9679	High Similarity	NPC59295
0.9679	High Similarity	NPC1755
0.9673	High Similarity	NPC472461
0.9615	High Similarity	NPC312056
0.9615	High Similarity	NPC84515
0.9615	High Similarity	NPC238995
0.9551	High Similarity	NPC188486
0.9548	High Similarity	NPC196879
0.9548	High Similarity	NPC195832
0.9548	High Similarity	NPC16935
0.9503	High Similarity	NPC476640
0.9503	High Similarity	NPC82217
0.9503	High Similarity	NPC216842
0.9477	High Similarity	NPC304954
0.9444	High Similarity	NPC287243
0.9441	High Similarity	NPC230619
0.9441	High Similarity	NPC54098
0.9437	High Similarity	NPC247136
0.943	High Similarity	NPC133065
0.9419	High Similarity	NPC265511
0.9419	High Similarity	NPC45131
0.9387	High Similarity	NPC8127
0.9387	High Similarity	NPC49667
0.9379	High Similarity	NPC476641
0.9375	High Similarity	NPC247973
0.9371	High Similarity	NPC39306
0.9355	High Similarity	NPC268008
0.9346	High Similarity	NPC260582
0.929	High Similarity	NPC189130
0.929	High Similarity	NPC78326
0.929	High Similarity	NPC270620
0.929	High Similarity	NPC179126
0.929	High Similarity	NPC236223
0.9264	High Similarity	NPC65885
0.9259	High Similarity	NPC131866
0.9255	High Similarity	NPC470704
0.9236	High Similarity	NPC110070
0.9236	High Similarity	NPC203891
0.9236	High Similarity	NPC101830
0.9236	High Similarity	NPC471515
0.9236	High Similarity	NPC471479
0.9236	High Similarity	NPC67876
0.9226	High Similarity	NPC279989
0.9226	High Similarity	NPC60972
0.9226	High Similarity	NPC125300
0.9226	High Similarity	NPC82325
0.9226	High Similarity	NPC55205
0.9226	High Similarity	NPC39732
0.9216	High Similarity	NPC19545
0.9202	High Similarity	NPC174700
0.9193	High Similarity	NPC277480
0.9187	High Similarity	NPC472582
0.9177	High Similarity	NPC130894
0.9177	High Similarity	NPC300943
0.9177	High Similarity	NPC9609
0.9177	High Similarity	NPC193842
0.9177	High Similarity	NPC18772
0.9177	High Similarity	NPC176300
0.9177	High Similarity	NPC253634
0.9177	High Similarity	NPC105242
0.9177	High Similarity	NPC115798
0.9177	High Similarity	NPC22472
0.9177	High Similarity	NPC55738
0.9177	High Similarity	NPC143828
0.9177	High Similarity	NPC18607
0.9177	High Similarity	NPC19687
0.9177	High Similarity	NPC7846
0.9177	High Similarity	NPC4481
0.9177	High Similarity	NPC152166
0.9177	High Similarity	NPC204854
0.9177	High Similarity	NPC25495
0.9177	High Similarity	NPC191459
0.9177	High Similarity	NPC288669
0.9177	High Similarity	NPC261004
0.9172	High Similarity	NPC43243
0.9172	High Similarity	NPC245546
0.9172	High Similarity	NPC292107
0.9172	High Similarity	NPC266960
0.9172	High Similarity	NPC474638
0.9172	High Similarity	NPC471500
0.9172	High Similarity	NPC49824
0.9167	High Similarity	NPC58382
0.9167	High Similarity	NPC162351
0.9161	High Similarity	NPC170169
0.9161	High Similarity	NPC200740
0.9161	High Similarity	NPC54394
0.9161	High Similarity	NPC236769
0.9161	High Similarity	NPC125062
0.9161	High Similarity	NPC260895
0.9161	High Similarity	NPC252933
0.915	High Similarity	NPC140840
0.915	High Similarity	NPC117463
0.915	High Similarity	NPC86847
0.915	High Similarity	NPC17816
0.9146	High Similarity	NPC310794
0.9146	High Similarity	NPC473834
0.9136	High Similarity	NPC186392
0.9136	High Similarity	NPC50394
0.9136	High Similarity	NPC241820
0.913	High Similarity	NPC291110
0.913	High Similarity	NPC37183
0.9119	High Similarity	NPC246478
0.9114	High Similarity	NPC7973
0.9114	High Similarity	NPC227192
0.9114	High Similarity	NPC129684
0.9114	High Similarity	NPC52530
0.9114	High Similarity	NPC163524
0.9114	High Similarity	NPC75215
0.9114	High Similarity	NPC305663
0.9114	High Similarity	NPC93376
0.9114	High Similarity	NPC78302
0.9114	High Similarity	NPC224137
0.9114	High Similarity	NPC287979
0.9114	High Similarity	NPC29841
0.9114	High Similarity	NPC189179
0.9114	High Similarity	NPC299520
0.9114	High Similarity	NPC472438
0.9114	High Similarity	NPC176665
0.9114	High Similarity	NPC235215
0.9108	High Similarity	NPC26227
0.9108	High Similarity	NPC44079
0.9108	High Similarity	NPC133392
0.9108	High Similarity	NPC20830
0.9108	High Similarity	NPC168247
0.9108	High Similarity	NPC117992
0.9108	High Similarity	NPC230149
0.9108	High Similarity	NPC189960
0.9108	High Similarity	NPC152951
0.9108	High Similarity	NPC256612
0.9108	High Similarity	NPC32557
0.9108	High Similarity	NPC57674
0.9108	High Similarity	NPC201451
0.9103	High Similarity	NPC207624
0.9103	High Similarity	NPC477231
0.9103	High Similarity	NPC123886
0.9103	High Similarity	NPC257648
0.9097	High Similarity	NPC149127
0.9097	High Similarity	NPC230713
0.9097	High Similarity	NPC286342
0.9097	High Similarity	NPC50728
0.9097	High Similarity	NPC29231
0.9097	High Similarity	NPC167576
0.9097	High Similarity	NPC188871
0.9097	High Similarity	NPC78335
0.9097	High Similarity	NPC166753
0.9096	High Similarity	NPC297807
0.9096	High Similarity	NPC98546
0.908	High Similarity	NPC202470
0.9074	High Similarity	NPC477517
0.9068	High Similarity	NPC124038
0.9062	High Similarity	NPC308992
0.9057	High Similarity	NPC152904
0.9051	High Similarity	NPC326037
0.9051	High Similarity	NPC98661
0.9051	High Similarity	NPC268161
0.9051	High Similarity	NPC100916
0.9051	High Similarity	NPC247017
0.9051	High Similarity	NPC178854
0.9051	High Similarity	NPC55619
0.9051	High Similarity	NPC472455
0.9051	High Similarity	NPC320825
0.9051	High Similarity	NPC474520
0.9051	High Similarity	NPC200388
0.9051	High Similarity	NPC472916
0.9051	High Similarity	NPC13858
0.9045	High Similarity	NPC227337
0.9045	High Similarity	NPC145379
0.9045	High Similarity	NPC255350
0.9045	High Similarity	NPC47781
0.9045	High Similarity	NPC160951
0.9045	High Similarity	NPC274327
0.9045	High Similarity	NPC141212
0.9045	High Similarity	NPC292214
0.9045	High Similarity	NPC271779
0.9045	High Similarity	NPC273462
0.9045	High Similarity	NPC167091
0.9045	High Similarity	NPC88645
0.9045	High Similarity	NPC69394
0.9045	High Similarity	NPC49402
0.9045	High Similarity	NPC86485
0.9045	High Similarity	NPC33051
0.9045	High Similarity	NPC70433
0.9045	High Similarity	NPC176775
0.9045	High Similarity	NPC206238
0.9045	High Similarity	NPC231018
0.9045	High Similarity	NPC183878
0.9045	High Similarity	NPC22519
0.9045	High Similarity	NPC18727
0.9038	High Similarity	NPC193976
0.9038	High Similarity	NPC106372
0.9038	High Similarity	NPC23668
0.9038	High Similarity	NPC76376
0.9038	High Similarity	NPC50403
0.9038	High Similarity	NPC133953
0.9038	High Similarity	NPC115324

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC272722 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	328
0.1-0.2	882
0.2-0.3	1603
0.3-0.4	2665
0.4-0.5	1963
0.5-0.6	1073
0.6-0.7	475
0.7-0.8	123
0.8-0.85	34
0.85-0.9	13
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9545	High Similarity	NPD3882	Suspended
0.9045	High Similarity	NPD2801	Approved
0.8981	High Similarity	NPD1934	Approved
0.8896	High Similarity	NPD6167	Clinical (unspecified phase)
0.8896	High Similarity	NPD6166	Phase 2
0.8896	High Similarity	NPD6168	Clinical (unspecified phase)
0.8839	High Similarity	NPD1512	Approved
0.8834	High Similarity	NPD3926	Phase 2
0.8805	High Similarity	NPD2393	Clinical (unspecified phase)
0.8788	High Similarity	NPD3818	Discontinued
0.875	High Similarity	NPD3817	Phase 2
0.8712	High Similarity	NPD1247	Approved
0.871	High Similarity	NPD1511	Approved
0.8589	High Similarity	NPD919	Approved
0.8535	High Similarity	NPD4378	Clinical (unspecified phase)
0.8471	Intermediate Similarity	NPD6799	Approved
0.8466	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8424	Intermediate Similarity	NPD5494	Approved
0.8421	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8415	Intermediate Similarity	NPD7075	Discontinued
0.8412	Intermediate Similarity	NPD6797	Phase 2
0.8363	Intermediate Similarity	NPD7251	Discontinued
0.8353	Intermediate Similarity	NPD7074	Phase 3
0.8344	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD6232	Discontinued
0.8314	Intermediate Similarity	NPD7808	Phase 3
0.8294	Intermediate Similarity	NPD7054	Approved
0.8284	Intermediate Similarity	NPD7473	Discontinued
0.8272	Intermediate Similarity	NPD6599	Discontinued
0.8256	Intermediate Similarity	NPD6559	Discontinued
0.8246	Intermediate Similarity	NPD7472	Approved
0.8205	Intermediate Similarity	NPD2344	Approved
0.8198	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8193	Intermediate Similarity	NPD3749	Approved
0.8171	Intermediate Similarity	NPD6801	Discontinued
0.817	Intermediate Similarity	NPD1240	Approved
0.817	Intermediate Similarity	NPD943	Approved
0.816	Intermediate Similarity	NPD4380	Phase 2
0.8153	Intermediate Similarity	NPD1549	Phase 2
0.8121	Intermediate Similarity	NPD1465	Phase 2
0.8089	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD1510	Phase 2
0.8075	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD5402	Approved
0.8065	Intermediate Similarity	NPD1607	Approved
0.8025	Intermediate Similarity	NPD2796	Approved
0.8	Intermediate Similarity	NPD2309	Approved
0.7977	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD5844	Phase 1
0.7975	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD920	Approved
0.7904	Intermediate Similarity	NPD7819	Suspended
0.7892	Intermediate Similarity	NPD7411	Suspended
0.7875	Intermediate Similarity	NPD2800	Approved
0.7875	Intermediate Similarity	NPD1243	Approved
0.7866	Intermediate Similarity	NPD5403	Approved
0.7857	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7848	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD6959	Discontinued
0.7771	Intermediate Similarity	NPD447	Suspended
0.7771	Intermediate Similarity	NPD230	Phase 1
0.7744	Intermediate Similarity	NPD5401	Approved
0.7744	Intermediate Similarity	NPD2533	Approved
0.7744	Intermediate Similarity	NPD2534	Approved
0.7744	Intermediate Similarity	NPD2532	Approved
0.773	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD7768	Phase 2
0.7702	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD2935	Discontinued
0.7683	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD7199	Phase 2
0.7628	Intermediate Similarity	NPD3027	Phase 3
0.7614	Intermediate Similarity	NPD3751	Discontinued
0.7613	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD3750	Approved
0.7595	Intermediate Similarity	NPD1613	Approved
0.7595	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD1551	Phase 2
0.7569	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6190	Approved
0.7546	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7541	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD1471	Phase 3
0.7527	Intermediate Similarity	NPD8434	Phase 2
0.7514	Intermediate Similarity	NPD6234	Discontinued
0.7514	Intermediate Similarity	NPD2163	Approved
0.75	Intermediate Similarity	NPD9494	Approved
0.75	Intermediate Similarity	NPD4628	Phase 3
0.75	Intermediate Similarity	NPD2403	Approved
0.7486	Intermediate Similarity	NPD3787	Discontinued
0.7468	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD2296	Approved
0.7407	Intermediate Similarity	NPD2799	Discontinued
0.7394	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD5953	Discontinued
0.7374	Intermediate Similarity	NPD7286	Phase 2
0.7368	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7366	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD3226	Approved
0.7329	Intermediate Similarity	NPD1933	Approved
0.7326	Intermediate Similarity	NPD37	Approved
0.7317	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD3748	Approved
0.7301	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD4965	Approved
0.7299	Intermediate Similarity	NPD4967	Phase 2
0.7299	Intermediate Similarity	NPD4966	Approved
0.7284	Intermediate Similarity	NPD6651	Approved
0.7262	Intermediate Similarity	NPD7390	Discontinued
0.7261	Intermediate Similarity	NPD1203	Approved
0.7258	Intermediate Similarity	NPD4287	Approved
0.7256	Intermediate Similarity	NPD6099	Approved
0.7256	Intermediate Similarity	NPD6100	Approved
0.725	Intermediate Similarity	NPD6798	Discontinued
0.725	Intermediate Similarity	NPD2313	Discontinued
0.7247	Intermediate Similarity	NPD5242	Approved
0.7225	Intermediate Similarity	NPD6280	Approved
0.7225	Intermediate Similarity	NPD6279	Approved
0.7222	Intermediate Similarity	NPD7228	Approved
0.7222	Intermediate Similarity	NPD6355	Discontinued
0.7212	Intermediate Similarity	NPD2346	Discontinued
0.7193	Intermediate Similarity	NPD1653	Approved
0.7191	Intermediate Similarity	NPD5710	Approved
0.7191	Intermediate Similarity	NPD5711	Approved
0.7191	Intermediate Similarity	NPD7229	Phase 3
0.7179	Intermediate Similarity	NPD9269	Phase 2
0.716	Intermediate Similarity	NPD4357	Discontinued
0.7158	Intermediate Similarity	NPD7685	Pre-registration
0.7143	Intermediate Similarity	NPD2354	Approved
0.7127	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD2654	Approved
0.7125	Intermediate Similarity	NPD6832	Phase 2
0.7125	Intermediate Similarity	NPD4908	Phase 1
0.7118	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7907	Approved
0.7099	Intermediate Similarity	NPD6233	Phase 2
0.7095	Intermediate Similarity	NPD6808	Phase 2
0.7083	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD8312	Approved
0.7081	Intermediate Similarity	NPD8313	Approved
0.707	Intermediate Similarity	NPD9717	Approved
0.7069	Intermediate Similarity	NPD6386	Approved
0.7069	Intermediate Similarity	NPD6385	Approved
0.7055	Intermediate Similarity	NPD4060	Phase 1
0.7049	Intermediate Similarity	NPD1729	Discontinued
0.7045	Intermediate Similarity	NPD5353	Approved
0.7037	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD3764	Approved
0.7013	Intermediate Similarity	NPD5536	Phase 2
0.701	Intermediate Similarity	NPD4111	Phase 1
0.701	Intermediate Similarity	NPD6779	Approved
0.701	Intermediate Similarity	NPD6780	Approved
0.701	Intermediate Similarity	NPD4665	Approved
0.701	Intermediate Similarity	NPD6781	Approved
0.701	Intermediate Similarity	NPD6782	Approved
0.701	Intermediate Similarity	NPD6777	Approved
0.701	Intermediate Similarity	NPD6776	Approved
0.701	Intermediate Similarity	NPD6778	Approved
0.7006	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2798	Approved
0.699	Remote Similarity	NPD7435	Discontinued
0.6989	Remote Similarity	NPD5760	Phase 2
0.6989	Remote Similarity	NPD5761	Phase 2
0.6988	Remote Similarity	NPD7033	Discontinued
0.6985	Remote Similarity	NPD8151	Discontinued
0.6977	Remote Similarity	NPD5049	Phase 3
0.6974	Remote Similarity	NPD2494	Approved
0.6974	Remote Similarity	NPD2493	Approved
0.6973	Remote Similarity	NPD3658	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD8150	Discontinued
0.6962	Remote Similarity	NPD1608	Approved
0.6957	Remote Similarity	NPD3018	Phase 2
0.6941	Remote Similarity	NPD3887	Approved
0.6933	Remote Similarity	NPD3268	Approved
0.6933	Remote Similarity	NPD411	Approved
0.6927	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD9268	Approved
0.691	Remote Similarity	NPD5019	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD2353	Approved
0.6905	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD1610	Phase 2
0.6899	Remote Similarity	NPD422	Phase 1
0.6891	Remote Similarity	NPD4361	Phase 2
0.6891	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD3450	Approved
0.6888	Remote Similarity	NPD3452	Approved
0.6886	Remote Similarity	NPD4308	Phase 3

Structure

NPC272722 OpenBabel07101719522D 23 25 0 0 0 0 0 0 0 0999 V2000 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 3.3660 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 -4.9049 -0.1340 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 -5.7709 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 0.3660 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 -5.7709 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 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9049 1.8660 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 -6.6369 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9049 2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25242926
ChEMBL	CHEMBL564683
ZINC

Physicochemical Properties

Molecular Weight:	316.09
ALogP:	-1.2301
MLogP:	2.67
XLogP:	1.526
# Rotatable Bonds:	9
Polar Surface Area:	81.29
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs