NPASS Natural Product

Natural Product: NPC24394

Natural Product ID:	NPC24394
Common Name:	Licochalcone E
IUPAC Name:	(E)-3-[4-hydroxy-2-methoxy-5-[(2S)-3-methylbut-3-en-2-yl]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
Synonyms:	Licochalcone E
Molecular Formula:	C21H22O4
Standard InCHIKey:	SWPKMTGYQGHLJS-RNVIBTMRSA-N
Standard InCHI:	InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3/b10-7+/t14-/m0/s1
Canonical SMILES:	COc1cc(O)c(cc1/C=C/C(=O)c1ccc(cc1)O)[C@H](C(=C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	TM-MC*
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	TM-MC*
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	TM-MC*

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	=	20700	nM	21555221

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 NPC24394 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	231
0.1-0.2	1167
0.2-0.3	2055
0.3-0.4	4859
0.4-0.5	8268
0.5-0.6	2502
0.6-0.7	3847
0.7-0.8	5258
0.8-0.85	1646
0.85-0.9	779
0.9-0.95	250
0.95-1	27

Similarity Score	Similarity Level	Natural Product ID
0.9773	High Similarity	NPC23870
0.9769	High Similarity	NPC27643
0.9627	High Similarity	NPC477956
0.9624	High Similarity	NPC153979
0.9615	High Similarity	NPC112192
0.9615	High Similarity	NPC164236
0.9615	High Similarity	NPC189106
0.9615	High Similarity	NPC309717
0.9615	High Similarity	NPC66384
0.9615	High Similarity	NPC128348
0.9556	High Similarity	NPC11056
0.9552	High Similarity	NPC21350
0.9549	High Similarity	NPC66349
0.9549	High Similarity	NPC477244
0.9549	High Similarity	NPC477243
0.9549	High Similarity	NPC12165
0.9549	High Similarity	NPC41461
0.9549	High Similarity	NPC150399
0.9549	High Similarity	NPC25287
0.9549	High Similarity	NPC213603
0.9549	High Similarity	NPC1486
0.9549	High Similarity	NPC98115
0.9549	High Similarity	NPC186838
0.9549	High Similarity	NPC477242
0.9549	High Similarity	NPC168105
0.9549	High Similarity	NPC249606
0.9549	High Similarity	NPC274109
0.9481	High Similarity	NPC472366
0.9478	High Similarity	NPC472419
0.9478	High Similarity	NPC317119
0.9474	High Similarity	NPC156092
0.9474	High Similarity	NPC13575
0.9474	High Similarity	NPC131039
0.9462	High Similarity	NPC247779
0.942	High Similarity	NPC471523
0.942	High Similarity	NPC471524
0.942	High Similarity	NPC471473
0.9416	High Similarity	NPC297600
0.9412	High Similarity	NPC144118
0.9412	High Similarity	NPC80962
0.9412	High Similarity	NPC326109
0.9412	High Similarity	NPC215311
0.9412	High Similarity	NPC265178
0.9412	High Similarity	NPC213659
0.9412	High Similarity	NPC48624
0.9412	High Similarity	NPC204985
0.9412	High Similarity	NPC259166
0.9412	High Similarity	NPC219917
0.9412	High Similarity	NPC172250
0.9407	High Similarity	NPC472368
0.9398	High Similarity	NPC103842
0.9398	High Similarity	NPC286336
0.9353	High Similarity	NPC25844
0.9353	High Similarity	NPC477955
0.9343	High Similarity	NPC40118
0.9343	High Similarity	NPC268204
0.9343	High Similarity	NPC321980
0.9343	High Similarity	NPC52789
0.9343	High Similarity	NPC26051
0.9343	High Similarity	NPC469404
0.9343	High Similarity	NPC232021
0.9343	High Similarity	NPC55832
0.9343	High Similarity	NPC126534
0.9343	High Similarity	NPC470087
0.9343	High Similarity	NPC470089
0.9338	High Similarity	NPC470211
0.9338	High Similarity	NPC283429
0.9338	High Similarity	NPC295384
0.9323	High Similarity	NPC28753
0.9323	High Similarity	NPC263670
0.9323	High Similarity	NPC242294
0.9323	High Similarity	NPC294593
0.9323	High Similarity	NPC139813
0.9323	High Similarity	NPC312318
0.9323	High Similarity	NPC82225
0.9323	High Similarity	NPC204960
0.9323	High Similarity	NPC18877
0.9323	High Similarity	NPC56031
0.9323	High Similarity	NPC20560
0.9323	High Similarity	NPC192304
0.9323	High Similarity	NPC188646
0.9323	High Similarity	NPC159623
0.9323	High Similarity	NPC337373
0.9323	High Similarity	NPC175098
0.9323	High Similarity	NPC144051
0.9323	High Similarity	NPC472365
0.9281	High Similarity	NPC271288
0.9281	High Similarity	NPC476055
0.9281	High Similarity	NPC328623
0.927	High Similarity	NPC253822
0.927	High Similarity	NPC101366
0.9265	High Similarity	NPC471620
0.9265	High Similarity	NPC251681
0.9265	High Similarity	NPC243528
0.9259	High Similarity	NPC473391
0.9259	High Similarity	NPC476333
0.9259	High Similarity	NPC472364
0.9259	High Similarity	NPC472367
0.9248	High Similarity	NPC87231
0.9248	High Similarity	NPC205468
0.9248	High Similarity	NPC129132
0.9248	High Similarity	NPC212631
0.9248	High Similarity	NPC257756
0.922	High Similarity	NPC39195
0.922	High Similarity	NPC152233
0.9209	High Similarity	NPC166138
0.9209	High Similarity	NPC301751
0.9209	High Similarity	NPC18585
0.9209	High Similarity	NPC105213
0.9209	High Similarity	NPC117836
0.9209	High Similarity	NPC51887
0.9209	High Similarity	NPC245482
0.9209	High Similarity	NPC106985
0.9209	High Similarity	NPC476178
0.9209	High Similarity	NPC475705
0.9203	High Similarity	NPC282300
0.9203	High Similarity	NPC110969
0.9203	High Similarity	NPC49108
0.9197	High Similarity	NPC109232
0.9191	High Similarity	NPC303644
0.9191	High Similarity	NPC116632
0.9191	High Similarity	NPC209560
0.9191	High Similarity	NPC294409
0.9191	High Similarity	NPC181124
0.9191	High Similarity	NPC255801
0.9191	High Similarity	NPC162680
0.9191	High Similarity	NPC7013
0.9191	High Similarity	NPC322301
0.9173	High Similarity	NPC475009
0.9173	High Similarity	NPC27490
0.9173	High Similarity	NPC308037
0.9173	High Similarity	NPC262359
0.9173	High Similarity	NPC313618
0.9173	High Similarity	NPC475008
0.9173	High Similarity	NPC64359
0.9173	High Similarity	NPC186097
0.9149	High Similarity	NPC308200
0.9149	High Similarity	NPC261271
0.9149	High Similarity	NPC475348
0.9143	High Similarity	NPC234629
0.9143	High Similarity	NPC157133
0.9143	High Similarity	NPC473015
0.9143	High Similarity	NPC473013
0.9143	High Similarity	NPC311741
0.9137	High Similarity	NPC11561
0.9137	High Similarity	NPC202981
0.9137	High Similarity	NPC226636
0.9137	High Similarity	NPC144499
0.9137	High Similarity	NPC148545
0.913	High Similarity	NPC159275
0.913	High Similarity	NPC261227
0.913	High Similarity	NPC241100
0.913	High Similarity	NPC69769
0.913	High Similarity	NPC172986
0.913	High Similarity	NPC270883
0.9124	High Similarity	NPC279668
0.9124	High Similarity	NPC278323
0.9124	High Similarity	NPC55162
0.9124	High Similarity	NPC90665
0.9124	High Similarity	NPC309154
0.9124	High Similarity	NPC12175
0.9124	High Similarity	NPC124269
0.9111	High Similarity	NPC164136
0.9104	High Similarity	NPC15834
0.9104	High Similarity	NPC215875
0.9098	High Similarity	NPC324482
0.9085	High Similarity	NPC145467
0.9085	High Similarity	NPC135325
0.9078	High Similarity	NPC316769
0.9078	High Similarity	NPC299011
0.9071	High Similarity	NPC150408
0.9071	High Similarity	NPC149026
0.9071	High Similarity	NPC223812
0.9071	High Similarity	NPC11700
0.9071	High Similarity	NPC39329
0.9071	High Similarity	NPC143896
0.9071	High Similarity	NPC257097
0.9071	High Similarity	NPC125894
0.9071	High Similarity	NPC310130
0.9071	High Similarity	NPC85162
0.9071	High Similarity	NPC107177
0.9071	High Similarity	NPC75049
0.9071	High Similarity	NPC77794
0.9071	High Similarity	NPC278249
0.9071	High Similarity	NPC164980
0.9071	High Similarity	NPC91560
0.9071	High Similarity	NPC81697
0.9071	High Similarity	NPC169591
0.9071	High Similarity	NPC175504
0.9071	High Similarity	NPC221432
0.9071	High Similarity	NPC68104
0.9065	High Similarity	NPC26238
0.9065	High Similarity	NPC205006
0.9065	High Similarity	NPC103362
0.9065	High Similarity	NPC147688
0.9065	High Similarity	NPC64908
0.9065	High Similarity	NPC156590
0.9065	High Similarity	NPC118840
0.9065	High Similarity	NPC3188
0.9058	High Similarity	NPC220062

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC24394 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	263
0.1-0.2	929
0.2-0.3	1243
0.3-0.4	2223
0.4-0.5	2315
0.5-0.6	1307
0.6-0.7	641
0.7-0.8	183
0.8-0.85	41
0.85-0.9	12
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9173	High Similarity	NPD1240	Approved
0.9044	High Similarity	NPD1510	Phase 2
0.9037	High Similarity	NPD1607	Approved
0.9007	High Similarity	NPD4378	Clinical (unspecified phase)
0.8741	High Similarity	NPD7410	Clinical (unspecified phase)
0.8716	High Similarity	NPD8443	Clinical (unspecified phase)
0.8714	High Similarity	NPD1549	Phase 2
0.8699	High Similarity	NPD4380	Phase 2
0.8643	High Similarity	NPD1552	Clinical (unspecified phase)
0.8643	High Similarity	NPD1550	Clinical (unspecified phase)
0.8592	High Similarity	NPD3750	Approved
0.8571	High Similarity	NPD2796	Approved
0.8523	High Similarity	NPD2393	Clinical (unspecified phase)
0.8523	High Similarity	NPD7819	Suspended
0.8521	High Similarity	NPD7421	Clinical (unspecified phase)
0.8514	High Similarity	NPD7411	Suspended
0.8489	Intermediate Similarity	NPD6651	Approved
0.8477	Intermediate Similarity	NPD7075	Discontinued
0.8451	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.844	Intermediate Similarity	NPD2935	Discontinued
0.84	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8289	Intermediate Similarity	NPD7768	Phase 2
0.8288	Intermediate Similarity	NPD6799	Approved
0.8269	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8264	Intermediate Similarity	NPD2800	Approved
0.8239	Intermediate Similarity	NPD3748	Approved
0.8239	Intermediate Similarity	NPD2799	Discontinued
0.8217	Intermediate Similarity	NPD7473	Discontinued
0.8212	Intermediate Similarity	NPD6801	Discontinued
0.8212	Intermediate Similarity	NPD1934	Approved
0.8201	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD6599	Discontinued
0.817	Intermediate Similarity	NPD3882	Suspended
0.8163	Intermediate Similarity	NPD1511	Approved
0.8158	Intermediate Similarity	NPD2801	Approved
0.8148	Intermediate Similarity	NPD3972	Approved
0.8141	Intermediate Similarity	NPD6232	Discontinued
0.8117	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8112	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8108	Intermediate Similarity	NPD2533	Approved
0.8108	Intermediate Similarity	NPD2532	Approved
0.8108	Intermediate Similarity	NPD2534	Approved
0.8082	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8082	Intermediate Similarity	NPD4628	Phase 3
0.8077	Intermediate Similarity	NPD6959	Discontinued
0.8058	Intermediate Similarity	NPD4908	Phase 1
0.8056	Intermediate Similarity	NPD6100	Approved
0.8056	Intermediate Similarity	NPD1551	Phase 2
0.8056	Intermediate Similarity	NPD6099	Approved
0.8054	Intermediate Similarity	NPD1512	Approved
0.8043	Intermediate Similarity	NPD2798	Approved
0.8014	Intermediate Similarity	NPD1243	Approved
0.8013	Intermediate Similarity	NPD5494	Approved
0.8013	Intermediate Similarity	NPD7458	Discontinued
0.8	Intermediate Similarity	NPD3749	Approved
0.8	Intermediate Similarity	NPD2344	Approved
0.7959	Intermediate Similarity	NPD7003	Approved
0.7959	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD943	Approved
0.7943	Intermediate Similarity	NPD3268	Approved
0.7941	Intermediate Similarity	NPD1610	Phase 2
0.7935	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD5953	Discontinued
0.7899	Intermediate Similarity	NPD1876	Approved
0.7888	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD5844	Phase 1
0.7881	Intermediate Similarity	NPD920	Approved
0.7881	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD2797	Approved
0.7812	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD6166	Phase 2
0.78	Intermediate Similarity	NPD7390	Discontinued
0.7785	Intermediate Similarity	NPD2309	Approved
0.7778	Intermediate Similarity	NPD7286	Phase 2
0.7778	Intermediate Similarity	NPD9545	Approved
0.7756	Intermediate Similarity	NPD3817	Phase 2
0.7754	Intermediate Similarity	NPD1608	Approved
0.7748	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7721	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD3818	Discontinued
0.7714	Intermediate Similarity	NPD1203	Approved
0.7692	Intermediate Similarity	NPD3764	Approved
0.7692	Intermediate Similarity	NPD2313	Discontinued
0.7681	Intermediate Similarity	NPD422	Phase 1
0.7662	Intermediate Similarity	NPD3226	Approved
0.7655	Intermediate Similarity	NPD230	Phase 1
0.7651	Intermediate Similarity	NPD2654	Approved
0.7647	Intermediate Similarity	NPD5403	Approved
0.7647	Intermediate Similarity	NPD1548	Phase 1
0.7643	Intermediate Similarity	NPD1283	Approved
0.7636	Intermediate Similarity	NPD6559	Discontinued
0.7635	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD4625	Phase 3
0.7622	Intermediate Similarity	NPD7074	Phase 3
0.7619	Intermediate Similarity	NPD4308	Phase 3
0.7591	Intermediate Similarity	NPD1651	Approved
0.7589	Intermediate Similarity	NPD1164	Approved
0.7589	Intermediate Similarity	NPD3266	Approved
0.7589	Intermediate Similarity	NPD3267	Approved
0.758	Intermediate Similarity	NPD1465	Phase 2
0.7571	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD7054	Approved
0.7552	Intermediate Similarity	NPD6832	Phase 2
0.7548	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7536	Intermediate Similarity	NPD17	Approved
0.7534	Intermediate Similarity	NPD5124	Phase 1
0.7534	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD4288	Approved
0.7531	Intermediate Similarity	NPD3926	Phase 2
0.7517	Intermediate Similarity	NPD2346	Discontinued
0.7516	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD5401	Approved
0.7515	Intermediate Similarity	NPD7472	Approved
0.75	Intermediate Similarity	NPD9717	Approved
0.75	Intermediate Similarity	NPD919	Approved
0.75	Intermediate Similarity	NPD9493	Approved
0.75	Intermediate Similarity	NPD3027	Phase 3
0.747	Intermediate Similarity	NPD6797	Phase 2
0.747	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD5711	Approved
0.7469	Intermediate Similarity	NPD7229	Phase 3
0.7469	Intermediate Similarity	NPD5710	Approved
0.7465	Intermediate Similarity	NPD1470	Approved
0.7457	Intermediate Similarity	NPD4360	Phase 2
0.7457	Intermediate Similarity	NPD4363	Phase 3
0.7451	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD5405	Approved
0.745	Intermediate Similarity	NPD5404	Approved
0.745	Intermediate Similarity	NPD5406	Approved
0.745	Intermediate Similarity	NPD5408	Approved
0.7447	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD4749	Approved
0.7429	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD1281	Approved
0.7429	Intermediate Similarity	NPD1201	Approved
0.7425	Intermediate Similarity	NPD7251	Discontinued
0.7421	Intermediate Similarity	NPD5402	Approved
0.7415	Intermediate Similarity	NPD6355	Discontinued
0.7414	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD4361	Phase 2
0.7413	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD4626	Approved
0.7407	Intermediate Similarity	NPD1241	Discontinued
0.7407	Intermediate Similarity	NPD1247	Approved
0.7405	Intermediate Similarity	NPD37	Approved
0.7394	Intermediate Similarity	NPD3225	Approved
0.7383	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD7033	Discontinued
0.7381	Intermediate Similarity	NPD7808	Phase 3
0.7361	Intermediate Similarity	NPD9494	Approved
0.7347	Intermediate Similarity	NPD4307	Phase 2
0.7347	Intermediate Similarity	NPD4060	Phase 1
0.7333	Intermediate Similarity	NPD4477	Approved
0.7333	Intermediate Similarity	NPD4476	Approved
0.7329	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1296	Phase 2
0.731	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD1729	Discontinued
0.7301	Intermediate Similarity	NPD7199	Phase 2
0.7285	Intermediate Similarity	NPD6004	Phase 3
0.7285	Intermediate Similarity	NPD6002	Phase 3
0.7285	Intermediate Similarity	NPD6005	Phase 3
0.7285	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD6234	Discontinued
0.7278	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD4966	Approved
0.7267	Intermediate Similarity	NPD4965	Approved
0.7267	Intermediate Similarity	NPD4967	Phase 2
0.7244	Intermediate Similarity	NPD5049	Phase 3
0.7244	Intermediate Similarity	NPD6273	Approved
0.7241	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD2861	Phase 2
0.7234	Intermediate Similarity	NPD3847	Discontinued
0.7231	Intermediate Similarity	NPD940	Approved
0.7231	Intermediate Similarity	NPD846	Approved
0.723	Intermediate Similarity	NPD1613	Approved
0.723	Intermediate Similarity	NPD2979	Phase 3
0.723	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD5242	Approved
0.7211	Intermediate Similarity	NPD6798	Discontinued
0.7208	Intermediate Similarity	NPD2354	Approved
0.7205	Intermediate Similarity	NPD2296	Approved
0.7194	Intermediate Similarity	NPD5536	Phase 2
0.7188	Intermediate Similarity	NPD7577	Discontinued
0.7186	Intermediate Similarity	NPD7177	Discontinued
0.7181	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD1471	Phase 3
0.7151	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD9269	Phase 2

Structure

CID24394 OpenBabel06191715352D 25 26 0 0 1 0 0 0 0 0999 V2000 2.5981 1.5000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 4.3301 -1.5000 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 -2.5000 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 2.5981 -2.5000 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 0.0000 -1.0000 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 0.8660 1.5000 0.0000 C 0 0 1 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 1.7321 -1.0000 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 0.8660 0.5000 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 -0.0000 -0.0000 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 6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 13 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 15 2 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 3 1 1 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46209991
ChEMBL	CHEMBL1779057
ZINC

Physicochemical Properties

Molecular Weight:	338.15
ALogP:	0.684
MLogP:	3.33
XLogP:	4.093
# Rotatable Bonds:	11
Polar Surface Area:	66.76
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	25

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