NPASS Natural Product

Natural Product: NPC268905

Natural Product ID:	NPC268905
Common Name:	Leonotinin
IUPAC Name:
Synonyms:	Leonotinin
Molecular Formula:	C20H26O5
Standard InCHIKey:	TYPXWADRUZBXSO-FHZWTMRJSA-N
Standard InCHI:	InChI=1S/C20H26O5/c1-17-6-3-7-18(2)15(17)14(25-16(17)21)10-19(12-24-19)20(18,22)8-4-13-5-9-23-11-13/h5,9,11,14-15,22H,3-4,6-8,10,12H2,1-2H3/t14-,15+,17+,18+,19-,20+/m1/s1
Canonical SMILES:	O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@@]([C@@]1(C2)CO1)(O)CCc1cocc1
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
NPO25909	Leonurus sibiricus	Species	Lamiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Ki	3
Others	1

Activity Type	# Activity
Individual Protein	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT252	Individual Protein	Histamine H2 receptor	Homo sapiens	Inhibition	>	50	%	22475308
NPT1811	Individual Protein	Dopamine D5 receptor	Homo sapiens	Ki	>	10000	nM	22475308
NPT252	Individual Protein	Histamine H2 receptor	Homo sapiens	Ki	>	10000	nM	22475308
NPT264	Individual Protein	Muscarinic acetylcholine receptor M3	Homo sapiens	Ki	>	10000	nM	22475308

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 NPC268905 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	225
0.1-0.2	965
0.2-0.3	2098
0.3-0.4	3610
0.4-0.5	6576
0.5-0.6	7130
0.6-0.7	7626
0.7-0.8	2263
0.8-0.85	179
0.85-0.9	185
0.9-0.95	28
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9597	High Similarity	NPC299038
0.9521	High Similarity	NPC69647
0.9521	High Similarity	NPC125182
0.9517	High Similarity	NPC255414
0.9444	High Similarity	NPC251865
0.9276	High Similarity	NPC475967
0.9262	High Similarity	NPC18135
0.9247	High Similarity	NPC5676
0.9211	High Similarity	NPC187149
0.9172	High Similarity	NPC121158
0.9156	High Similarity	NPC18347
0.9156	High Similarity	NPC149896
0.9139	High Similarity	NPC57998
0.9122	High Similarity	NPC221809
0.9108	High Similarity	NPC271235
0.9103	High Similarity	NPC472141
0.9097	High Similarity	NPC285567
0.9097	High Similarity	NPC283209
0.9085	High Similarity	NPC261597
0.9079	High Similarity	NPC44675
0.9079	High Similarity	NPC214541
0.9073	High Similarity	NPC75906
0.9045	High Similarity	NPC472651
0.9038	High Similarity	NPC271657
0.9032	High Similarity	NPC200782
0.9032	High Similarity	NPC470792
0.9026	High Similarity	NPC475226
0.9026	High Similarity	NPC472671
0.9013	High Similarity	NPC98206
0.9013	High Similarity	NPC34421
0.9013	High Similarity	NPC237259
0.9	High Similarity	NPC195325
0.8987	High Similarity	NPC472652
0.8974	High Similarity	NPC472139
0.8968	High Similarity	NPC472653
0.8961	High Similarity	NPC88007
0.8961	High Similarity	NPC194499
0.8961	High Similarity	NPC472777
0.8961	High Similarity	NPC195954
0.8961	High Similarity	NPC470119
0.8961	High Similarity	NPC472778
0.8961	High Similarity	NPC472776
0.8961	High Similarity	NPC36655
0.8961	High Similarity	NPC470118
0.8961	High Similarity	NPC214495
0.8961	High Similarity	NPC475066
0.8954	High Similarity	NPC141538
0.8954	High Similarity	NPC155939
0.8954	High Similarity	NPC296807
0.8931	High Similarity	NPC470995
0.8924	High Similarity	NPC476850
0.8924	High Similarity	NPC476861
0.8924	High Similarity	NPC173516
0.891	High Similarity	NPC68848
0.891	High Similarity	NPC472668
0.8904	High Similarity	NPC67003
0.8896	High Similarity	NPC104736
0.8889	High Similarity	NPC253201
0.8889	High Similarity	NPC302054
0.8874	High Similarity	NPC472654
0.8868	High Similarity	NPC471397
0.8868	High Similarity	NPC160651
0.8854	High Similarity	NPC51568
0.8854	High Similarity	NPC472669
0.8854	High Similarity	NPC134254
0.8854	High Similarity	NPC39986
0.8854	High Similarity	NPC471168
0.8854	High Similarity	NPC234660
0.8854	High Similarity	NPC472773
0.8854	High Similarity	NPC302369
0.8854	High Similarity	NPC469846
0.8851	High Similarity	NPC243577
0.8846	High Similarity	NPC335761
0.8839	High Similarity	NPC197137
0.8839	High Similarity	NPC304692
0.8831	High Similarity	NPC476262
0.8831	High Similarity	NPC92979
0.8824	High Similarity	NPC472672
0.8824	High Similarity	NPC476201
0.8824	High Similarity	NPC182427
0.8824	High Similarity	NPC29695
0.8824	High Similarity	NPC308205
0.8824	High Similarity	NPC322546
0.8824	High Similarity	NPC33938
0.8816	High Similarity	NPC470997
0.8816	High Similarity	NPC228842
0.8805	High Similarity	NPC472774
0.8805	High Similarity	NPC472775
0.8797	High Similarity	NPC476860
0.8797	High Similarity	NPC476856
0.8797	High Similarity	NPC476857
0.8797	High Similarity	NPC470182
0.8797	High Similarity	NPC123088
0.8797	High Similarity	NPC476858
0.879	High Similarity	NPC471167
0.879	High Similarity	NPC472771
0.879	High Similarity	NPC188649
0.879	High Similarity	NPC82851
0.879	High Similarity	NPC471166
0.879	High Similarity	NPC5741
0.879	High Similarity	NPC5079
0.879	High Similarity	NPC18986
0.8766	High Similarity	NPC282445
0.875	High Similarity	NPC471001
0.875	High Similarity	NPC234494
0.8742	High Similarity	NPC472670
0.8742	High Similarity	NPC307781
0.8742	High Similarity	NPC97574
0.8742	High Similarity	NPC93172
0.8742	High Similarity	NPC23387
0.8742	High Similarity	NPC121995
0.8734	High Similarity	NPC469338
0.8734	High Similarity	NPC292389
0.8734	High Similarity	NPC288602
0.8734	High Similarity	NPC88841
0.8726	High Similarity	NPC8389
0.8726	High Similarity	NPC25255
0.8726	High Similarity	NPC470789
0.8726	High Similarity	NPC287559
0.871	High Similarity	NPC264943
0.8707	High Similarity	NPC90953
0.8701	High Similarity	NPC469503
0.8701	High Similarity	NPC294511
0.8701	High Similarity	NPC121615
0.8701	High Similarity	NPC84063
0.8696	High Similarity	NPC82602
0.8693	High Similarity	NPC476122
0.8693	High Similarity	NPC196846
0.8693	High Similarity	NPC212257
0.8688	High Similarity	NPC476853
0.8688	High Similarity	NPC472282
0.8684	High Similarity	NPC471007
0.8679	High Similarity	NPC469849
0.8679	High Similarity	NPC276551
0.8679	High Similarity	NPC56358
0.8679	High Similarity	NPC470940
0.8679	High Similarity	NPC259943
0.8675	High Similarity	NPC346
0.8671	High Similarity	NPC117986
0.8671	High Similarity	NPC79571
0.8671	High Similarity	NPC329938
0.8671	High Similarity	NPC193798
0.8662	High Similarity	NPC475295
0.8662	High Similarity	NPC473473
0.8662	High Similarity	NPC84349
0.8654	High Similarity	NPC107646
0.8654	High Similarity	NPC126723
0.8654	High Similarity	NPC41880
0.8654	High Similarity	NPC209364
0.8645	High Similarity	NPC114880
0.8642	High Similarity	NPC294512
0.8636	High Similarity	NPC116717
0.8634	High Similarity	NPC472673
0.8634	High Similarity	NPC296558
0.8627	High Similarity	NPC470998
0.8627	High Similarity	NPC211625
0.8625	High Similarity	NPC470875
0.8623	High Similarity	NPC247563
0.8623	High Similarity	NPC105395
0.8623	High Similarity	NPC242068
0.8618	High Similarity	NPC216755
0.8618	High Similarity	NPC471174
0.8618	High Similarity	NPC250228
0.8616	High Similarity	NPC476197
0.8616	High Similarity	NPC477405
0.8616	High Similarity	NPC419
0.8608	High Similarity	NPC305016
0.86	High Similarity	NPC476946
0.86	High Similarity	NPC223415
0.8599	High Similarity	NPC469847
0.8599	High Similarity	NPC249021
0.8599	High Similarity	NPC472772
0.8599	High Similarity	NPC167142
0.8599	High Similarity	NPC286722
0.8599	High Similarity	NPC7059
0.8599	High Similarity	NPC45101
0.8598	High Similarity	NPC262386
0.859	High Similarity	NPC471175
0.8581	High Similarity	NPC470996
0.8581	High Similarity	NPC471002
0.858	High Similarity	NPC472659
0.8571	High Similarity	NPC156189
0.8571	High Similarity	NPC270312
0.8571	High Similarity	NPC5180
0.8562	High Similarity	NPC19747
0.8562	High Similarity	NPC476947
0.8554	High Similarity	NPC470938
0.8553	High Similarity	NPC290400
0.8553	High Similarity	NPC470999
0.8553	High Similarity	NPC470939
0.8553	High Similarity	NPC96443
0.8553	High Similarity	NPC69028
0.8544	High Similarity	NPC307383
0.8543	High Similarity	NPC476944
0.8535	High Similarity	NPC471169
0.8535	High Similarity	NPC175964
0.8535	High Similarity	NPC60973
0.8535	High Similarity	NPC263265
0.8528	High Similarity	NPC285227
0.8528	High Similarity	NPC475237

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC268905 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	240
0.1-0.2	818
0.2-0.3	1978
0.3-0.4	2601
0.4-0.5	2027
0.5-0.6	1060
0.6-0.7	390
0.7-0.8	44
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8354	Intermediate Similarity	NPD5760	Phase 2
0.8354	Intermediate Similarity	NPD5761	Phase 2
0.8235	Intermediate Similarity	NPD8434	Phase 2
0.7821	Intermediate Similarity	NPD4628	Phase 3
0.7733	Intermediate Similarity	NPD6765	Approved
0.7733	Intermediate Similarity	NPD6764	Approved
0.7557	Intermediate Similarity	NPD6784	Approved
0.7557	Intermediate Similarity	NPD6785	Approved
0.75	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD6599	Discontinued
0.736	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD5844	Phase 1
0.7278	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD5494	Approved
0.7232	Intermediate Similarity	NPD6559	Discontinued
0.7212	Intermediate Similarity	NPD920	Approved
0.7193	Intermediate Similarity	NPD6234	Discontinued
0.7176	Intermediate Similarity	NPD4967	Phase 2
0.7176	Intermediate Similarity	NPD4966	Approved
0.7176	Intermediate Similarity	NPD4965	Approved
0.716	Intermediate Similarity	NPD7819	Suspended
0.7152	Intermediate Similarity	NPD6273	Approved
0.7143	Intermediate Similarity	NPD8404	Phase 2
0.7135	Intermediate Similarity	NPD7075	Discontinued
0.7134	Intermediate Similarity	NPD6799	Approved
0.711	Intermediate Similarity	NPD8127	Discontinued
0.7099	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7093	Intermediate Similarity	NPD919	Approved
0.7091	Intermediate Similarity	NPD2533	Approved
0.7091	Intermediate Similarity	NPD2532	Approved
0.7091	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD2534	Approved
0.7091	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD3882	Suspended
0.7059	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD3749	Approved
0.7018	Intermediate Similarity	NPD3817	Phase 2
0.7011	Intermediate Similarity	NPD7199	Phase 2
0.7011	Intermediate Similarity	NPD1247	Approved
0.7006	Intermediate Similarity	NPD3818	Discontinued
0.7	Intermediate Similarity	NPD37	Approved
0.7	Intermediate Similarity	NPD6801	Discontinued
0.7	Intermediate Similarity	NPD1934	Approved
0.6981	Remote Similarity	NPD6355	Discontinued
0.6971	Remote Similarity	NPD6232	Discontinued
0.697	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD7497	Discontinued
0.6959	Remote Similarity	NPD2801	Approved
0.6957	Remote Similarity	NPD2799	Discontinued
0.6951	Remote Similarity	NPD4110	Phase 3
0.6951	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD7473	Discontinued
0.6944	Remote Similarity	NPD7685	Pre-registration
0.6932	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD1608	Approved
0.6923	Remote Similarity	NPD7458	Discontinued
0.6923	Remote Similarity	NPD3226	Approved
0.6919	Remote Similarity	NPD5402	Approved
0.6914	Remote Similarity	NPD1551	Phase 2
0.691	Remote Similarity	NPD7228	Approved
0.691	Remote Similarity	NPD3751	Discontinued
0.6899	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD4380	Phase 2
0.6882	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3787	Discontinued
0.6871	Remote Similarity	NPD6004	Phase 3
0.6871	Remote Similarity	NPD2346	Discontinued
0.6871	Remote Similarity	NPD1471	Phase 3
0.6871	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6002	Phase 3
0.6871	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD6005	Phase 3
0.686	Remote Similarity	NPD1465	Phase 2
0.6848	Remote Similarity	NPD3750	Approved
0.6842	Remote Similarity	NPD7411	Suspended
0.6839	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.681	Remote Similarity	NPD6100	Approved
0.681	Remote Similarity	NPD2796	Approved
0.681	Remote Similarity	NPD2935	Discontinued
0.681	Remote Similarity	NPD6099	Approved
0.6807	Remote Similarity	NPD6190	Approved
0.6805	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD3764	Approved
0.6788	Remote Similarity	NPD2800	Approved
0.6788	Remote Similarity	NPD1243	Approved
0.6786	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.678	Remote Similarity	NPD7229	Phase 3
0.6776	Remote Similarity	NPD8312	Approved
0.6776	Remote Similarity	NPD8313	Approved
0.677	Remote Similarity	NPD230	Phase 1
0.6768	Remote Similarity	NPD5762	Approved
0.6768	Remote Similarity	NPD5763	Approved
0.6768	Remote Similarity	NPD2344	Approved
0.6766	Remote Similarity	NPD7236	Approved
0.6758	Remote Similarity	NPD7240	Approved
0.675	Remote Similarity	NPD6233	Phase 2
0.6748	Remote Similarity	NPD3748	Approved
0.6748	Remote Similarity	NPD7033	Discontinued
0.6747	Remote Similarity	NPD7003	Approved
0.6742	Remote Similarity	NPD3926	Phase 2
0.6739	Remote Similarity	NPD8407	Phase 2
0.6732	Remote Similarity	NPD17	Approved
0.6727	Remote Similarity	NPD1549	Phase 2
0.6724	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6722	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD5403	Approved
0.6704	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6704	Remote Similarity	NPD6166	Phase 2
0.6704	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD2313	Discontinued
0.6687	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD6798	Discontinued
0.6686	Remote Similarity	NPD7768	Phase 2
0.6686	Remote Similarity	NPD5401	Approved
0.6684	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8368	Discontinued
0.6667	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8150	Discontinued
0.6667	Remote Similarity	NPD447	Suspended
0.6648	Remote Similarity	NPD7074	Phase 3
0.6646	Remote Similarity	NPD4308	Phase 3
0.6646	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.663	Remote Similarity	NPD7799	Discontinued
0.6629	Remote Similarity	NPD6959	Discontinued
0.6627	Remote Similarity	NPD1511	Approved
0.6625	Remote Similarity	NPD7095	Approved
0.6625	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD1778	Approved
0.6611	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD3887	Approved
0.6607	Remote Similarity	NPD2354	Approved
0.6607	Remote Similarity	NPD2309	Approved
0.6606	Remote Similarity	NPD2438	Suspended
0.6605	Remote Similarity	NPD4060	Phase 1
0.6605	Remote Similarity	NPD4140	Approved
0.6604	Remote Similarity	NPD9494	Approved
0.6603	Remote Similarity	NPD3972	Approved
0.6593	Remote Similarity	NPD7054	Approved
0.6593	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6592	Remote Similarity	NPD5710	Approved
0.6592	Remote Similarity	NPD5711	Approved
0.659	Remote Similarity	NPD7028	Phase 2
0.6588	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD7097	Phase 1
0.6584	Remote Similarity	NPD3268	Approved
0.6584	Remote Similarity	NPD7047	Phase 3
0.6582	Remote Similarity	NPD2797	Approved
0.6571	Remote Similarity	NPD8455	Phase 2
0.657	Remote Similarity	NPD7239	Suspended
0.6569	Remote Similarity	NPD4111	Phase 1
0.6562	Remote Similarity	NPD6832	Phase 2
0.6558	Remote Similarity	NPD5585	Approved
0.6557	Remote Similarity	NPD7472	Approved
0.6556	Remote Similarity	NPD5242	Approved
0.6552	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD6386	Approved
0.6552	Remote Similarity	NPD6385	Approved
0.655	Remote Similarity	NPD1512	Approved
0.6548	Remote Similarity	NPD8166	Discontinued
0.6546	Remote Similarity	NPD4107	Approved
0.6545	Remote Similarity	NPD1510	Phase 2
0.6543	Remote Similarity	NPD8032	Phase 2
0.6538	Remote Similarity	NPD7177	Discontinued
0.6534	Remote Similarity	NPD5353	Approved
0.6531	Remote Similarity	NPD7435	Discontinued
0.6527	Remote Similarity	NPD2424	Discontinued
0.6527	Remote Similarity	NPD4534	Discontinued
0.6524	Remote Similarity	NPD1607	Approved
0.6524	Remote Similarity	NPD6653	Approved
0.6522	Remote Similarity	NPD6797	Phase 2
0.6519	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6519	Remote Similarity	NPD1283	Approved
0.6503	Remote Similarity	NPD2979	Phase 3
0.6503	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD1240	Approved
0.6503	Remote Similarity	NPD4307	Phase 2
0.65	Remote Similarity	NPD6808	Phase 2
0.65	Remote Similarity	NPD7315	Approved
0.6494	Remote Similarity	NPD9545	Approved
0.6488	Remote Similarity	NPD4665	Approved
0.6486	Remote Similarity	NPD7251	Discontinued
0.648	Remote Similarity	NPD3057	Approved
0.6465	Remote Similarity	NPD7999	Approved
0.6463	Remote Similarity	NPD5735	Approved
0.6463	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6462	Remote Similarity	NPD6780	Approved
0.6462	Remote Similarity	NPD6777	Approved
0.6462	Remote Similarity	NPD6778	Approved
0.6462	Remote Similarity	NPD6781	Approved
0.6462	Remote Similarity	NPD4580	Approved

Structure

CID268905 OpenBabel06191716072D 25 29 0 0 1 0 0 0 0 0999 V2000 -3.6648 2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 2.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 3.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3099 3.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 4.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 3.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 3.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 2.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 4.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 0.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 3.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 0.8286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0504 1.7371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6237 1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 2.1912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2637 2.1909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4775 0.8280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4773 1.7364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5333 1.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 0.7938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 3.8576 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 -2.8376 0.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 23 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 14 10 1 1 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 1 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 1 1 6 0 0 0 18 20 1 6 0 0 0 19 20 1 1 0 0 0 19 24 1 0 0 0 0 20 22 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	636934
ChEMBL	CHEMBL2036989
ZINC

Physicochemical Properties

Molecular Weight:	346.18
ALogP:	-0.6443
MLogP:	3.11
XLogP:	2.217
# Rotatable Bonds:	6
Polar Surface Area:	72.2
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	25

Download Data

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