NPASS Natural Product

Natural Product: NPC43319

Natural Product ID:	NPC43319
Common Name:	Sigmoidin F
IUPAC Name:	(2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
Synonyms:	Sigmoidin F
Molecular Formula:	C25H26O6
Standard InCHIKey:	WPVMLODCRMLWMB-HXUWFJFHSA-N
Standard InCHI:	InChI=1S/C25H26O6/c1-13(2)5-6-16-17(9-14-7-8-25(3,4)31-24(14)23(16)29)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3/t20-/m1/s1
Canonical SMILES:	CC(=CCc1c(cc2c(c1O)OC(C=C2)(C)C)[C@H]1CC(=O)c2c(O1)cc(cc2O)O)C
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
NPO8526	Erythrina abyssinica	Species	Fabaceae	Eukaryota	Stem barks			PMID[17489632]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	14200	nM	16792413

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 NPC43319 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	339
0.1-0.2	1201
0.2-0.3	2325
0.3-0.4	5602
0.4-0.5	7109
0.5-0.6	2817
0.6-0.7	3288
0.7-0.8	4239
0.8-0.85	2029
0.85-0.9	1512
0.9-0.95	402
0.95-1	26

Similarity Score	Similarity Level	Natural Product ID
0.9936	High Similarity	NPC218226
0.9872	High Similarity	NPC186686
0.9747	High Similarity	NPC272502
0.9686	High Similarity	NPC474024
0.9684	High Similarity	NPC303174
0.9684	High Similarity	NPC293319
0.9679	High Similarity	NPC36217
0.9679	High Similarity	NPC119209
0.9679	High Similarity	NPC192686
0.9679	High Similarity	NPC118256
0.9623	High Similarity	NPC37870
0.9618	High Similarity	NPC474038
0.9615	High Similarity	NPC85121
0.956	High Similarity	NPC239752
0.956	High Similarity	NPC472450
0.956	High Similarity	NPC275780
0.9557	High Similarity	NPC474150
0.9557	High Similarity	NPC474162
0.9557	High Similarity	NPC201800
0.9554	High Similarity	NPC471973
0.9554	High Similarity	NPC474960
0.9554	High Similarity	NPC475784
0.9551	High Similarity	NPC27337
0.9551	High Similarity	NPC473272
0.9551	High Similarity	NPC284820
0.95	High Similarity	NPC39091
0.9497	High Similarity	NPC472625
0.9497	High Similarity	NPC189473
0.9497	High Similarity	NPC23298
0.9497	High Similarity	NPC207690
0.9494	High Similarity	NPC472632
0.9494	High Similarity	NPC471210
0.9494	High Similarity	NPC26326
0.949	High Similarity	NPC210459
0.9487	High Similarity	NPC291878
0.9487	High Similarity	NPC195796
0.9487	High Similarity	NPC24640
0.9487	High Similarity	NPC35038
0.9487	High Similarity	NPC278778
0.9441	High Similarity	NPC6588
0.9441	High Similarity	NPC117854
0.9441	High Similarity	NPC477154
0.9437	High Similarity	NPC62261
0.9434	High Similarity	NPC229632
0.9434	High Similarity	NPC472964
0.9434	High Similarity	NPC474033
0.9434	High Similarity	NPC474034
0.943	High Similarity	NPC472624
0.943	High Similarity	NPC174953
0.943	High Similarity	NPC299436
0.943	High Similarity	NPC472902
0.943	High Similarity	NPC321399
0.9427	High Similarity	NPC472598
0.9427	High Similarity	NPC52889
0.9427	High Similarity	NPC474055
0.9427	High Similarity	NPC136674
0.9427	High Similarity	NPC291508
0.9427	High Similarity	NPC471209
0.9423	High Similarity	NPC200761
0.9423	High Similarity	NPC470327
0.9423	High Similarity	NPC67396
0.9423	High Similarity	NPC477503
0.9423	High Similarity	NPC45849
0.9387	High Similarity	NPC4200
0.9383	High Similarity	NPC288813
0.9383	High Similarity	NPC476637
0.9379	High Similarity	NPC170245
0.9379	High Similarity	NPC472449
0.9375	High Similarity	NPC236521
0.9375	High Similarity	NPC152659
0.9375	High Similarity	NPC270837
0.9375	High Similarity	NPC248638
0.9375	High Similarity	NPC197168
0.9375	High Similarity	NPC236132
0.9371	High Similarity	NPC471212
0.9371	High Similarity	NPC472634
0.9371	High Similarity	NPC61010
0.9371	High Similarity	NPC471211
0.9371	High Similarity	NPC134783
0.9367	High Similarity	NPC473990
0.9367	High Similarity	NPC74178
0.9367	High Similarity	NPC204879
0.9367	High Similarity	NPC53545
0.9367	High Similarity	NPC184755
0.9367	High Similarity	NPC117418
0.9363	High Similarity	NPC470328
0.9363	High Similarity	NPC472626
0.9363	High Similarity	NPC209614
0.9363	High Similarity	NPC471985
0.9359	High Similarity	NPC192083
0.9359	High Similarity	NPC74924
0.9359	High Similarity	NPC18727
0.9359	High Similarity	NPC213896
0.9321	High Similarity	NPC150131
0.9317	High Similarity	NPC25361
0.9317	High Similarity	NPC326520
0.9317	High Similarity	NPC475888
0.9313	High Similarity	NPC294965
0.9313	High Similarity	NPC472635
0.9313	High Similarity	NPC83922
0.9313	High Similarity	NPC472448
0.9313	High Similarity	NPC25152
0.9313	High Similarity	NPC476247
0.9313	High Similarity	NPC211107
0.9313	High Similarity	NPC329760
0.9308	High Similarity	NPC287328
0.9308	High Similarity	NPC472630
0.9308	High Similarity	NPC282009
0.9308	High Similarity	NPC139036
0.9308	High Similarity	NPC204290
0.9308	High Similarity	NPC228785
0.9308	High Similarity	NPC472631
0.9308	High Similarity	NPC328102
0.9308	High Similarity	NPC14353
0.9308	High Similarity	NPC56085
0.9304	High Similarity	NPC472963
0.9304	High Similarity	NPC218313
0.9304	High Similarity	NPC474681
0.9304	High Similarity	NPC223787
0.9299	High Similarity	NPC234255
0.9299	High Similarity	NPC226025
0.9299	High Similarity	NPC321779
0.9295	High Similarity	NPC471982
0.9295	High Similarity	NPC219582
0.9295	High Similarity	NPC106976
0.9295	High Similarity	NPC302950
0.9295	High Similarity	NPC236637
0.9264	High Similarity	NPC188079
0.9264	High Similarity	NPC165456
0.9264	High Similarity	NPC300307
0.9259	High Similarity	NPC120593
0.9259	High Similarity	NPC477517
0.9259	High Similarity	NPC471213
0.9255	High Similarity	NPC124038
0.9255	High Similarity	NPC474240
0.9255	High Similarity	NPC7483
0.9255	High Similarity	NPC475985
0.9255	High Similarity	NPC12461
0.9255	High Similarity	NPC220313
0.9255	High Similarity	NPC476295
0.925	High Similarity	NPC471499
0.925	High Similarity	NPC234644
0.925	High Similarity	NPC142252
0.925	High Similarity	NPC57715
0.925	High Similarity	NPC29876
0.925	High Similarity	NPC167678
0.925	High Similarity	NPC474186
0.925	High Similarity	NPC40491
0.925	High Similarity	NPC289771
0.925	High Similarity	NPC66288
0.925	High Similarity	NPC278052
0.925	High Similarity	NPC474187
0.925	High Similarity	NPC173137
0.9245	High Similarity	NPC476242
0.9245	High Similarity	NPC235448
0.9245	High Similarity	NPC100123
0.9245	High Similarity	NPC474290
0.9245	High Similarity	NPC95936
0.9245	High Similarity	NPC22192
0.9245	High Similarity	NPC280680
0.9245	High Similarity	NPC250214
0.9241	High Similarity	NPC170026
0.9241	High Similarity	NPC6633
0.9241	High Similarity	NPC133970
0.9241	High Similarity	NPC5322
0.9241	High Similarity	NPC472455
0.9241	High Similarity	NPC472907
0.9241	High Similarity	NPC282307
0.9236	High Similarity	NPC170492
0.9236	High Similarity	NPC93552
0.9236	High Similarity	NPC298692
0.9236	High Similarity	NPC472905
0.9207	High Similarity	NPC101107
0.9207	High Similarity	NPC472276
0.9202	High Similarity	NPC476306
0.9202	High Similarity	NPC126204
0.9198	High Similarity	NPC156432
0.9198	High Similarity	NPC300053
0.9198	High Similarity	NPC472277
0.9198	High Similarity	NPC108433
0.9198	High Similarity	NPC224280
0.9193	High Similarity	NPC261470
0.9193	High Similarity	NPC472402
0.9193	High Similarity	NPC194427
0.9193	High Similarity	NPC206605
0.9193	High Similarity	NPC78332
0.9187	High Similarity	NPC200746
0.9187	High Similarity	NPC476280
0.9187	High Similarity	NPC188433
0.9187	High Similarity	NPC320359
0.9187	High Similarity	NPC476283
0.9187	High Similarity	NPC470183
0.9187	High Similarity	NPC475886
0.9187	High Similarity	NPC119224
0.9187	High Similarity	NPC470810
0.9187	High Similarity	NPC474287
0.9187	High Similarity	NPC470326
0.9187	High Similarity	NPC297212
0.9187	High Similarity	NPC476980
0.9182	High Similarity	NPC475267

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC43319 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	343
0.1-0.2	879
0.2-0.3	1582
0.3-0.4	2613
0.4-0.5	1922
0.5-0.6	1062
0.6-0.7	524
0.7-0.8	184
0.8-0.85	27
0.85-0.9	23
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9359	High Similarity	NPD2393	Clinical (unspecified phase)
0.9295	High Similarity	NPD1934	Approved
0.8994	High Similarity	NPD2801	Approved
0.8963	High Similarity	NPD6168	Clinical (unspecified phase)
0.8963	High Similarity	NPD6167	Clinical (unspecified phase)
0.8963	High Similarity	NPD6166	Phase 2
0.8805	High Similarity	NPD4380	Phase 2
0.8802	High Similarity	NPD5844	Phase 1
0.8802	High Similarity	NPD7054	Approved
0.8782	High Similarity	NPD1511	Approved
0.878	High Similarity	NPD6959	Discontinued
0.875	High Similarity	NPD7472	Approved
0.875	High Similarity	NPD7074	Phase 3
0.8727	High Similarity	NPD6232	Discontinued
0.872	High Similarity	NPD5494	Approved
0.8683	High Similarity	NPD7473	Discontinued
0.8671	High Similarity	NPD1512	Approved
0.865	High Similarity	NPD3882	Suspended
0.8631	High Similarity	NPD3818	Discontinued
0.8608	High Similarity	NPD4378	Clinical (unspecified phase)
0.8589	High Similarity	NPD3817	Phase 2
0.8588	High Similarity	NPD6797	Phase 2
0.8538	High Similarity	NPD7251	Discontinued
0.8537	High Similarity	NPD4868	Clinical (unspecified phase)
0.8528	High Similarity	NPD7819	Suspended
0.8488	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8488	Intermediate Similarity	NPD7808	Phase 3
0.8485	Intermediate Similarity	NPD7075	Discontinued
0.8485	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8415	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8375	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8363	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD1549	Phase 2
0.8303	Intermediate Similarity	NPD1465	Phase 2
0.8242	Intermediate Similarity	NPD6801	Discontinued
0.8218	Intermediate Similarity	NPD6559	Discontinued
0.8217	Intermediate Similarity	NPD2796	Approved
0.8182	Intermediate Similarity	NPD7411	Suspended
0.8153	Intermediate Similarity	NPD1510	Phase 2
0.8148	Intermediate Similarity	NPD2532	Approved
0.8148	Intermediate Similarity	NPD2534	Approved
0.8148	Intermediate Similarity	NPD2533	Approved
0.8121	Intermediate Similarity	NPD6599	Discontinued
0.8101	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8057	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD1607	Approved
0.8012	Intermediate Similarity	NPD3750	Approved
0.8011	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD6799	Approved
0.7941	Intermediate Similarity	NPD3749	Approved
0.7929	Intermediate Similarity	NPD5402	Approved
0.7907	Intermediate Similarity	NPD1247	Approved
0.7898	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD1240	Approved
0.7898	Intermediate Similarity	NPD1613	Approved
0.7895	Intermediate Similarity	NPD6234	Discontinued
0.7895	Intermediate Similarity	NPD919	Approved
0.7882	Intermediate Similarity	NPD7768	Phase 2
0.7875	Intermediate Similarity	NPD6100	Approved
0.7875	Intermediate Similarity	NPD6099	Approved
0.7866	Intermediate Similarity	NPD7390	Discontinued
0.7844	Intermediate Similarity	NPD3226	Approved
0.7833	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD5403	Approved
0.7826	Intermediate Similarity	NPD2346	Discontinued
0.7821	Intermediate Similarity	NPD8312	Approved
0.7821	Intermediate Similarity	NPD8313	Approved
0.7812	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7807	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD4628	Phase 3
0.7785	Intermediate Similarity	NPD943	Approved
0.7784	Intermediate Similarity	NPD7228	Approved
0.7784	Intermediate Similarity	NPD3751	Discontinued
0.7759	Intermediate Similarity	NPD3787	Discontinued
0.7756	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD2800	Approved
0.7714	Intermediate Similarity	NPD3926	Phase 2
0.7713	Intermediate Similarity	NPD6779	Approved
0.7713	Intermediate Similarity	NPD6776	Approved
0.7713	Intermediate Similarity	NPD6780	Approved
0.7713	Intermediate Similarity	NPD6781	Approved
0.7713	Intermediate Similarity	NPD6782	Approved
0.7713	Intermediate Similarity	NPD6777	Approved
0.7713	Intermediate Similarity	NPD6778	Approved
0.7711	Intermediate Similarity	NPD5401	Approved
0.7711	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD3027	Phase 3
0.7707	Intermediate Similarity	NPD4625	Phase 3
0.7706	Intermediate Similarity	NPD37	Approved
0.7702	Intermediate Similarity	NPD3748	Approved
0.7701	Intermediate Similarity	NPD7199	Phase 2
0.7692	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD8150	Discontinued
0.7674	Intermediate Similarity	NPD4967	Phase 2
0.7674	Intermediate Similarity	NPD4966	Approved
0.7674	Intermediate Similarity	NPD4965	Approved
0.7657	Intermediate Similarity	NPD5710	Approved
0.7657	Intermediate Similarity	NPD5711	Approved
0.7654	Intermediate Similarity	NPD2935	Discontinued
0.7654	Intermediate Similarity	NPD1551	Phase 2
0.7633	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7592	Intermediate Similarity	NPD7435	Discontinued
0.7577	Intermediate Similarity	NPD8151	Discontinued
0.7576	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.754	Intermediate Similarity	NPD4360	Phase 2
0.754	Intermediate Similarity	NPD4363	Phase 3
0.7516	Intermediate Similarity	NPD230	Phase 1
0.7515	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD920	Approved
0.7514	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD7698	Approved
0.75	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7783	Phase 2
0.75	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7696	Phase 3
0.75	Intermediate Similarity	NPD7697	Approved
0.7471	Intermediate Similarity	NPD1653	Approved
0.7461	Intermediate Similarity	NPD7870	Phase 2
0.7461	Intermediate Similarity	NPD7871	Phase 2
0.7448	Intermediate Similarity	NPD6823	Phase 2
0.7447	Intermediate Similarity	NPD6534	Approved
0.7447	Intermediate Similarity	NPD6535	Approved
0.7438	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD7701	Phase 2
0.7421	Intermediate Similarity	NPD4908	Phase 1
0.741	Intermediate Similarity	NPD1243	Approved
0.741	Intermediate Similarity	NPD6674	Discontinued
0.741	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD447	Suspended
0.7405	Intermediate Similarity	NPD8434	Phase 2
0.7396	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7385	Intermediate Similarity	NPD7584	Approved
0.7381	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD2799	Discontinued
0.7368	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD5953	Discontinued
0.7362	Intermediate Similarity	NPD6651	Approved
0.736	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD7874	Approved
0.7348	Intermediate Similarity	NPD7286	Phase 2
0.7337	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD5406	Approved
0.7333	Intermediate Similarity	NPD5408	Approved
0.7333	Intermediate Similarity	NPD5405	Approved
0.7333	Intermediate Similarity	NPD5404	Approved
0.733	Intermediate Similarity	NPD7699	Phase 2
0.733	Intermediate Similarity	NPD7700	Phase 2
0.7329	Intermediate Similarity	NPD2313	Discontinued
0.7326	Intermediate Similarity	NPD7458	Discontinued
0.7323	Intermediate Similarity	NPD7801	Approved
0.7322	Intermediate Similarity	NPD7240	Approved
0.7321	Intermediate Similarity	NPD6190	Approved
0.7306	Intermediate Similarity	NPD2494	Approved
0.7306	Intermediate Similarity	NPD2493	Approved
0.7301	Intermediate Similarity	NPD5124	Phase 1
0.7301	Intermediate Similarity	NPD1933	Approved
0.7301	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7289	Intermediate Similarity	NPD2344	Approved
0.7273	Intermediate Similarity	NPD7033	Discontinued
0.7263	Intermediate Similarity	NPD7229	Phase 3
0.7262	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD9494	Approved
0.7239	Intermediate Similarity	NPD4060	Phase 1
0.7222	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD3452	Approved
0.7216	Intermediate Similarity	NPD3450	Approved
0.7215	Intermediate Similarity	NPD4749	Approved
0.7215	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD8127	Discontinued
0.7202	Intermediate Similarity	NPD8285	Discontinued
0.7198	Intermediate Similarity	NPD7177	Discontinued
0.7197	Intermediate Similarity	NPD1201	Approved
0.7197	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD1610	Phase 2
0.7194	Intermediate Similarity	NPD4583	Approved
0.7194	Intermediate Similarity	NPD4582	Approved
0.7194	Intermediate Similarity	NPD8319	Approved
0.7194	Intermediate Similarity	NPD8320	Phase 1
0.7171	Intermediate Similarity	NPD7907	Approved
0.7169	Intermediate Similarity	NPD4308	Phase 3
0.716	Intermediate Similarity	NPD7003	Approved
0.7159	Intermediate Similarity	NPD8455	Phase 2
0.7157	Intermediate Similarity	NPD4665	Approved
0.7157	Intermediate Similarity	NPD4111	Phase 1
0.7151	Intermediate Similarity	NPD6273	Approved
0.7143	Intermediate Similarity	NPD4002	Approved
0.7143	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4004	Approved
0.7143	Intermediate Similarity	NPD2424	Discontinued
0.7135	Intermediate Similarity	NPD4361	Phase 2

Structure

NPC43319 OpenBabel07101719252D 31 34 0 0 1 0 0 0 0 0999 V2000 -1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 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 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 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 -6.9282 -2.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 2 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 -3.0000 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 -0.8660 -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 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 13 1 0 0 0 0 2 13 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 25 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 14 24 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 22 1 0 0 0 0 19 28 2 0 0 0 0 20 17 1 1 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	164215
ChEMBL	CHEMBL229222
ZINC

Physicochemical Properties

Molecular Weight:	422.17
ALogP:	0.9708
MLogP:	3.55
XLogP:	2.804
# Rotatable Bonds:	10
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	31

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