NPASS Natural Product

Natural Product: NPC471984

Natural Product ID:	NPC471984
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H16O6
Standard InCHIKey:	XWLMKXLXTCJNHF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H16O6/c1-20(2)8-7-13-16(26-20)9-14(22)18-15(23)10-17(25-19(13)18)24-12-5-3-11(21)4-6-12/h3-10,21-22H,1-2H3
Canonical SMILES:	Oc1ccc(cc1)Oc1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)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
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	Aerial parts	Herbal garden of Chungbuk National University, Cheongju, Korea	2012-OCT	PMID[24963714]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	50000	nM	9213587
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	50000	nM	23327668

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 NPC471984 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	287
0.1-0.2	1292
0.2-0.3	2464
0.3-0.4	6718
0.4-0.5	6657
0.5-0.6	2662
0.6-0.7	4500
0.7-0.8	3369
0.8-0.85	1813
0.85-0.9	957
0.9-0.95	163
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.951	High Similarity	NPC293852
0.951	High Similarity	NPC59739
0.951	High Similarity	NPC214236
0.951	High Similarity	NPC217083
0.951	High Similarity	NPC62840
0.951	High Similarity	NPC78803
0.951	High Similarity	NPC299080
0.9384	High Similarity	NPC14001
0.9384	High Similarity	NPC166757
0.932	High Similarity	NPC244407
0.9315	High Similarity	NPC220418
0.9315	High Similarity	NPC57470
0.931	High Similarity	NPC38219
0.931	High Similarity	NPC219915
0.9306	High Similarity	NPC64908
0.9306	High Similarity	NPC156590
0.9306	High Similarity	NPC205006
0.9306	High Similarity	NPC118840
0.9306	High Similarity	NPC147688
0.9301	High Similarity	NPC96565
0.9301	High Similarity	NPC301217
0.9301	High Similarity	NPC216978
0.9301	High Similarity	NPC303633
0.9301	High Similarity	NPC220062
0.9301	High Similarity	NPC55018
0.9257	High Similarity	NPC5173
0.9252	High Similarity	NPC24673
0.9252	High Similarity	NPC79469
0.9252	High Similarity	NPC104406
0.9252	High Similarity	NPC97716
0.9252	High Similarity	NPC297886
0.9252	High Similarity	NPC249942
0.9252	High Similarity	NPC201731
0.9252	High Similarity	NPC237635
0.9252	High Similarity	NPC180477
0.9247	High Similarity	NPC319752
0.9241	High Similarity	NPC200694
0.9241	High Similarity	NPC226636
0.9241	High Similarity	NPC11561
0.9241	High Similarity	NPC266725
0.9236	High Similarity	NPC305355
0.9236	High Similarity	NPC475680
0.9236	High Similarity	NPC270883
0.9236	High Similarity	NPC235239
0.9236	High Similarity	NPC150522
0.9236	High Similarity	NPC241100
0.9236	High Similarity	NPC159275
0.9236	High Similarity	NPC172986
0.9236	High Similarity	NPC261227
0.9231	High Similarity	NPC201395
0.9195	High Similarity	NPC101957
0.9195	High Similarity	NPC120105
0.9189	High Similarity	NPC266572
0.9189	High Similarity	NPC189087
0.9189	High Similarity	NPC161864
0.9189	High Similarity	NPC469933
0.9189	High Similarity	NPC321623
0.9189	High Similarity	NPC208303
0.9189	High Similarity	NPC161191
0.9189	High Similarity	NPC296869
0.9189	High Similarity	NPC6511
0.9184	High Similarity	NPC312973
0.9184	High Similarity	NPC88964
0.9184	High Similarity	NPC111786
0.9184	High Similarity	NPC20488
0.9184	High Similarity	NPC124729
0.9184	High Similarity	NPC474161
0.9184	High Similarity	NPC301276
0.9184	High Similarity	NPC267375
0.9184	High Similarity	NPC54577
0.9184	High Similarity	NPC475052
0.9184	High Similarity	NPC83357
0.9184	High Similarity	NPC470647
0.9184	High Similarity	NPC67805
0.9184	High Similarity	NPC176229
0.9184	High Similarity	NPC142405
0.9184	High Similarity	NPC476088
0.9184	High Similarity	NPC246948
0.9184	High Similarity	NPC195621
0.9184	High Similarity	NPC214774
0.9178	High Similarity	NPC24821
0.9178	High Similarity	NPC9117
0.9178	High Similarity	NPC293053
0.9178	High Similarity	NPC212932
0.9178	High Similarity	NPC190637
0.9172	High Similarity	NPC282300
0.9172	High Similarity	NPC103362
0.9172	High Similarity	NPC14871
0.9172	High Similarity	NPC110969
0.9167	High Similarity	NPC53181
0.9167	High Similarity	NPC18260
0.9167	High Similarity	NPC78913
0.9167	High Similarity	NPC217186
0.9145	High Similarity	NPC276444
0.9139	High Similarity	NPC121910
0.9139	High Similarity	NPC178964
0.9139	High Similarity	NPC280530
0.9139	High Similarity	NPC168805
0.9139	High Similarity	NPC95842
0.9133	High Similarity	NPC325429
0.9128	High Similarity	NPC469932
0.9122	High Similarity	NPC296998
0.9122	High Similarity	NPC110303
0.9122	High Similarity	NPC283234
0.9122	High Similarity	NPC473077
0.9122	High Similarity	NPC140120
0.9122	High Similarity	NPC23728
0.9116	High Similarity	NPC278175
0.9116	High Similarity	NPC216538
0.9116	High Similarity	NPC311741
0.9116	High Similarity	NPC469953
0.9116	High Similarity	NPC326500
0.9116	High Similarity	NPC273538
0.9116	High Similarity	NPC257236
0.9116	High Similarity	NPC234629
0.911	High Similarity	NPC144499
0.911	High Similarity	NPC36181
0.911	High Similarity	NPC473042
0.9103	High Similarity	NPC69769
0.9097	High Similarity	NPC17848
0.9097	High Similarity	NPC470668
0.9097	High Similarity	NPC470669
0.9091	High Similarity	NPC13408
0.9085	High Similarity	NPC218871
0.9085	High Similarity	NPC476630
0.9085	High Similarity	NPC210048
0.9079	High Similarity	NPC55662
0.9079	High Similarity	NPC166054
0.9073	High Similarity	NPC45934
0.9073	High Similarity	NPC166067
0.9067	High Similarity	NPC188403
0.9067	High Similarity	NPC37348
0.9067	High Similarity	NPC29777
0.9067	High Similarity	NPC471115
0.9067	High Similarity	NPC472633
0.9067	High Similarity	NPC151973
0.906	High Similarity	NPC37135
0.906	High Similarity	NPC160821
0.906	High Similarity	NPC132592
0.906	High Similarity	NPC186397
0.9054	High Similarity	NPC154217
0.9054	High Similarity	NPC329678
0.9054	High Similarity	NPC178343
0.9054	High Similarity	NPC306488
0.9054	High Similarity	NPC5820
0.9048	High Similarity	NPC18585
0.9048	High Similarity	NPC316816
0.9048	High Similarity	NPC166138
0.9048	High Similarity	NPC196459
0.9048	High Similarity	NPC478086
0.9048	High Similarity	NPC188632
0.9048	High Similarity	NPC112791
0.9048	High Similarity	NPC106985
0.9048	High Similarity	NPC158874
0.9048	High Similarity	NPC87609
0.9048	High Similarity	NPC94794
0.9048	High Similarity	NPC470296
0.9048	High Similarity	NPC214166
0.9048	High Similarity	NPC11700
0.9034	High Similarity	NPC23257
0.9028	High Similarity	NPC157855
0.9026	High Similarity	NPC311574
0.9026	High Similarity	NPC264932
0.9013	High Similarity	NPC170492
0.9007	High Similarity	NPC318424
0.9007	High Similarity	NPC471291
0.9	High Similarity	NPC104236
0.9	High Similarity	NPC164205
0.9	High Similarity	NPC266499
0.9	High Similarity	NPC223988
0.8986	High Similarity	NPC1886
0.8986	High Similarity	NPC224714
0.8986	High Similarity	NPC469935
0.8986	High Similarity	NPC131579
0.8986	High Similarity	NPC196137
0.8986	High Similarity	NPC209040
0.8986	High Similarity	NPC178627
0.8986	High Similarity	NPC131568
0.898	High Similarity	NPC78
0.898	High Similarity	NPC223500
0.898	High Similarity	NPC64915
0.898	High Similarity	NPC76372
0.898	High Similarity	NPC10937
0.898	High Similarity	NPC161506
0.898	High Similarity	NPC166482
0.898	High Similarity	NPC306829
0.898	High Similarity	NPC1089
0.898	High Similarity	NPC107572
0.898	High Similarity	NPC228504
0.898	High Similarity	NPC66515
0.898	High Similarity	NPC227579
0.898	High Similarity	NPC32739
0.898	High Similarity	NPC148757
0.898	High Similarity	NPC76338
0.898	High Similarity	NPC324134
0.898	High Similarity	NPC166934
0.898	High Similarity	NPC167624
0.898	High Similarity	NPC265040
0.898	High Similarity	NPC194432
0.898	High Similarity	NPC328164

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471984 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	311
0.1-0.2	919
0.2-0.3	1492
0.3-0.4	2627
0.4-0.5	2028
0.5-0.6	1207
0.6-0.7	370
0.7-0.8	161
0.8-0.85	34
0.85-0.9	10
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9116	High Similarity	NPD4378	Clinical (unspecified phase)
0.9116	High Similarity	NPD7410	Clinical (unspecified phase)
0.8718	High Similarity	NPD4381	Clinical (unspecified phase)
0.8639	High Similarity	NPD1550	Clinical (unspecified phase)
0.8639	High Similarity	NPD1552	Clinical (unspecified phase)
0.8636	High Similarity	NPD7411	Suspended
0.8581	High Similarity	NPD1549	Phase 2
0.858	High Similarity	NPD7804	Clinical (unspecified phase)
0.8571	High Similarity	NPD4380	Phase 2
0.8526	High Similarity	NPD2801	Approved
0.8526	High Similarity	NPD2393	Clinical (unspecified phase)
0.8503	High Similarity	NPD1510	Phase 2
0.8483	Intermediate Similarity	NPD1240	Approved
0.8471	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8446	Intermediate Similarity	NPD2796	Approved
0.8421	Intermediate Similarity	NPD1511	Approved
0.8367	Intermediate Similarity	NPD1607	Approved
0.8365	Intermediate Similarity	NPD7075	Discontinued
0.8344	Intermediate Similarity	NPD6801	Discontinued
0.8344	Intermediate Similarity	NPD3750	Approved
0.8312	Intermediate Similarity	NPD1512	Approved
0.8291	Intermediate Similarity	NPD7819	Suspended
0.8291	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD7054	Approved
0.8228	Intermediate Similarity	NPD1934	Approved
0.82	Intermediate Similarity	NPD2935	Discontinued
0.8193	Intermediate Similarity	NPD7472	Approved
0.8193	Intermediate Similarity	NPD7074	Phase 3
0.8187	Intermediate Similarity	NPD7768	Phase 2
0.8182	Intermediate Similarity	NPD3818	Discontinued
0.8182	Intermediate Similarity	NPD6799	Approved
0.8171	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8158	Intermediate Similarity	NPD2800	Approved
0.8158	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8155	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8144	Intermediate Similarity	NPD6797	Phase 2
0.8137	Intermediate Similarity	NPD3749	Approved
0.8098	Intermediate Similarity	NPD6959	Discontinued
0.8095	Intermediate Similarity	NPD7251	Discontinued
0.8047	Intermediate Similarity	NPD7808	Phase 3
0.8039	Intermediate Similarity	NPD1243	Approved
0.8037	Intermediate Similarity	NPD5494	Approved
0.8025	Intermediate Similarity	NPD5403	Approved
0.8013	Intermediate Similarity	NPD3748	Approved
0.8012	Intermediate Similarity	NPD3817	Phase 2
0.8012	Intermediate Similarity	NPD5402	Approved
0.7988	Intermediate Similarity	NPD6559	Discontinued
0.7987	Intermediate Similarity	NPD6599	Discontinued
0.7987	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7973	Intermediate Similarity	NPD2313	Discontinued
0.7973	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD6166	Phase 2
0.7952	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7911	Intermediate Similarity	NPD920	Approved
0.7898	Intermediate Similarity	NPD5401	Approved
0.7895	Intermediate Similarity	NPD2799	Discontinued
0.7881	Intermediate Similarity	NPD6651	Approved
0.7853	Intermediate Similarity	NPD3882	Suspended
0.7843	Intermediate Similarity	NPD1551	Phase 2
0.7831	Intermediate Similarity	NPD6232	Discontinued
0.7823	Intermediate Similarity	NPD2798	Approved
0.7811	Intermediate Similarity	NPD7286	Phase 2
0.7811	Intermediate Similarity	NPD5844	Phase 1
0.7798	Intermediate Similarity	NPD7473	Discontinued
0.7785	Intermediate Similarity	NPD2532	Approved
0.7785	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD2534	Approved
0.7785	Intermediate Similarity	NPD2533	Approved
0.7771	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7755	Intermediate Similarity	NPD1203	Approved
0.7744	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD3268	Approved
0.7733	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD5953	Discontinued
0.7702	Intermediate Similarity	NPD3226	Approved
0.7697	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD5124	Phase 1
0.7687	Intermediate Similarity	NPD3225	Approved
0.7684	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD2344	Approved
0.7662	Intermediate Similarity	NPD7033	Discontinued
0.7635	Intermediate Similarity	NPD2797	Approved
0.7616	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD6100	Approved
0.7613	Intermediate Similarity	NPD6099	Approved
0.761	Intermediate Similarity	NPD7390	Discontinued
0.7603	Intermediate Similarity	NPD422	Phase 1
0.7564	Intermediate Similarity	NPD2346	Discontinued
0.756	Intermediate Similarity	NPD1247	Approved
0.7551	Intermediate Similarity	NPD9717	Approved
0.7548	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD4308	Phase 3
0.7532	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7527	Intermediate Similarity	NPD7584	Approved
0.75	Intermediate Similarity	NPD4360	Phase 2
0.75	Intermediate Similarity	NPD4363	Phase 3
0.7485	Intermediate Similarity	NPD7458	Discontinued
0.7484	Intermediate Similarity	NPD2309	Approved
0.7483	Intermediate Similarity	NPD4908	Phase 1
0.7483	Intermediate Similarity	NPD6832	Phase 2
0.7469	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD1933	Approved
0.7448	Intermediate Similarity	NPD1548	Phase 1
0.7442	Intermediate Similarity	NPD3751	Discontinued
0.744	Intermediate Similarity	NPD919	Approved
0.7421	Intermediate Similarity	NPD4628	Phase 3
0.7418	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD3787	Discontinued
0.741	Intermediate Similarity	NPD1465	Phase 2
0.7403	Intermediate Similarity	NPD943	Approved
0.74	Intermediate Similarity	NPD3267	Approved
0.74	Intermediate Similarity	NPD3266	Approved
0.7394	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6776	Approved
0.7391	Intermediate Similarity	NPD6779	Approved
0.7391	Intermediate Similarity	NPD6777	Approved
0.7391	Intermediate Similarity	NPD6780	Approved
0.7391	Intermediate Similarity	NPD6781	Approved
0.7391	Intermediate Similarity	NPD6778	Approved
0.7391	Intermediate Similarity	NPD6782	Approved
0.7374	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD4288	Approved
0.7333	Intermediate Similarity	NPD6585	Discontinued
0.732	Intermediate Similarity	NPD4625	Phase 3
0.7315	Intermediate Similarity	NPD1481	Phase 2
0.7314	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD4307	Phase 2
0.7288	Intermediate Similarity	NPD8312	Approved
0.7288	Intermediate Similarity	NPD8313	Approved
0.7284	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1296	Phase 2
0.7273	Intermediate Similarity	NPD7697	Approved
0.7273	Intermediate Similarity	NPD7435	Discontinued
0.7273	Intermediate Similarity	NPD7698	Approved
0.7273	Intermediate Similarity	NPD7696	Phase 3
0.7268	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD4361	Phase 2
0.725	Intermediate Similarity	NPD2654	Approved
0.7248	Intermediate Similarity	NPD1535	Discovery
0.7248	Intermediate Similarity	NPD1610	Phase 2
0.7234	Intermediate Similarity	NPD7871	Phase 2
0.7234	Intermediate Similarity	NPD7870	Phase 2
0.7209	Intermediate Similarity	NPD5710	Approved
0.7209	Intermediate Similarity	NPD5711	Approved
0.7202	Intermediate Similarity	NPD8455	Phase 2
0.72	Intermediate Similarity	NPD1608	Approved
0.7188	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7783	Phase 2
0.7186	Intermediate Similarity	NPD5890	Approved
0.7186	Intermediate Similarity	NPD5889	Approved
0.7182	Intermediate Similarity	NPD4287	Approved
0.717	Intermediate Similarity	NPD5405	Approved
0.717	Intermediate Similarity	NPD5406	Approved
0.717	Intermediate Similarity	NPD5404	Approved
0.717	Intermediate Similarity	NPD5408	Approved
0.7168	Intermediate Similarity	NPD3926	Phase 2
0.7161	Intermediate Similarity	NPD3764	Approved
0.7159	Intermediate Similarity	NPD1729	Discontinued
0.7151	Intermediate Similarity	NPD7199	Phase 2
0.7143	Intermediate Similarity	NPD6844	Discontinued
0.7143	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD447	Suspended
0.7134	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD6823	Phase 2
0.7126	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD7701	Phase 2
0.712	Intermediate Similarity	NPD6535	Approved
0.712	Intermediate Similarity	NPD7585	Approved
0.712	Intermediate Similarity	NPD6534	Approved
0.7115	Intermediate Similarity	NPD6233	Phase 2
0.7111	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD7229	Phase 3
0.7108	Intermediate Similarity	NPD1653	Approved
0.7099	Intermediate Similarity	NPD7003	Approved
0.7095	Intermediate Similarity	NPD9545	Approved
0.7091	Intermediate Similarity	NPD5049	Phase 3
0.7086	Intermediate Similarity	NPD3972	Approved
0.7078	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD9493	Approved
0.7069	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD7583	Approved
0.7066	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1164	Approved
0.7055	Intermediate Similarity	NPD2354	Approved
0.7051	Intermediate Similarity	NPD6798	Discontinued
0.7051	Intermediate Similarity	NPD411	Approved
0.7047	Intermediate Similarity	NPD7874	Approved
0.7047	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD37	Approved
0.7039	Intermediate Similarity	NPD4749	Approved
0.7035	Intermediate Similarity	NPD6234	Discontinued
0.7025	Intermediate Similarity	NPD230	Phase 1
0.702	Intermediate Similarity	NPD1201	Approved
0.7019	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD4965	Approved

Structure

NPC471984 OpenBabel07101718292D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.2588 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -0.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 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 6.9282 -0.0000 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 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 0.8660 1.5000 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 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 4.3301 0.5000 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 2.5981 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 8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 5.1962 -0.0000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 17 2 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3314709
ZINC

Physicochemical Properties

Molecular Weight:	352.09
ALogP:	-0.2144
MLogP:	3
XLogP:	3.357
# Rotatable Bonds:	6
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	26

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