NPASS Natural Product

Natural Product: NPC292788

Natural Product ID:	NPC292788
Common Name:	Mollicellin H
IUPAC Name:	2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
Synonyms:	Mollicellin H
Molecular Formula:	C21H20O6
Standard InCHIKey:	FMQCQXQSBWELFR-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-9,23-24H,6H2,1-4H3
Canonical SMILES:	O=Cc1c(O)cc(c2c1Oc1cc(O)c(c(c1OC2=O)C)CC=C(C)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
NPO30621	Chaetomium brasiliense	Species	Chaetomiaceae	Eukaryota		Doi Inthanon, Jomtong District, Chiangmai Province, Thailand	2006-JUN	PMID[19663417]
NPO30621	Chaetomium brasiliense	Species	Chaetomiaceae	Eukaryota				PMID[19663417]

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
NPT91	Cell Line	KB	Homo sapiens	IC50	=	16.6	ug/ml	19663417
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	=	3.9	ug/ml	19663417

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 NPC292788 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	311
0.1-0.2	1318
0.2-0.3	2556
0.3-0.4	6087
0.4-0.5	6997
0.5-0.6	2625
0.6-0.7	3748
0.7-0.8	4999
0.8-0.85	1918
0.85-0.9	273
0.9-0.95	42
0.95-1	15

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC272485
0.9874	High Similarity	NPC20543
0.9874	High Similarity	NPC239440
0.9874	High Similarity	NPC246716
0.9811	High Similarity	NPC26568
0.9809	High Similarity	NPC156082
0.9752	High Similarity	NPC181523
0.975	High Similarity	NPC1827
0.975	High Similarity	NPC10576
0.9747	High Similarity	NPC112981
0.9691	High Similarity	NPC289147
0.9691	High Similarity	NPC139350
0.9686	High Similarity	NPC20216
0.9515	High Similarity	NPC113446
0.9506	High Similarity	NPC17219
0.9398	High Similarity	NPC240887
0.9398	High Similarity	NPC329161
0.9398	High Similarity	NPC470091
0.9371	High Similarity	NPC143050
0.9363	High Similarity	NPC471800
0.9308	High Similarity	NPC168616
0.9308	High Similarity	NPC238381
0.9308	High Similarity	NPC83763
0.9268	High Similarity	NPC109827
0.9268	High Similarity	NPC124470
0.9259	High Similarity	NPC267153
0.9255	High Similarity	NPC93739
0.9241	High Similarity	NPC89625
0.9241	High Similarity	NPC149618
0.9207	High Similarity	NPC99613
0.9207	High Similarity	NPC49487
0.9202	High Similarity	NPC29160
0.9198	High Similarity	NPC474350
0.9198	High Similarity	NPC284007
0.9198	High Similarity	NPC300984
0.9193	High Similarity	NPC303565
0.9146	High Similarity	NPC234331
0.9141	High Similarity	NPC8070
0.9114	High Similarity	NPC273483
0.9096	High Similarity	NPC158226
0.9091	High Similarity	NPC163130
0.9091	High Similarity	NPC165979
0.908	High Similarity	NPC234004
0.908	High Similarity	NPC197168
0.9074	High Similarity	NPC66288
0.9062	High Similarity	NPC472456
0.9051	High Similarity	NPC133856
0.9045	High Similarity	NPC233267
0.9045	High Similarity	NPC291049
0.9024	High Similarity	NPC25361
0.9018	High Similarity	NPC8300
0.9012	High Similarity	NPC200594
0.9012	High Similarity	NPC474287
0.9012	High Similarity	NPC475886
0.9012	High Similarity	NPC47623
0.9006	High Similarity	NPC165977
0.9006	High Similarity	NPC217677
0.8981	High Similarity	NPC105415
0.8971	High Similarity	NPC214901
0.897	High Similarity	NPC472452
0.8963	High Similarity	NPC270837
0.8963	High Similarity	NPC236132
0.8957	High Similarity	NPC474187
0.8957	High Similarity	NPC475883
0.8957	High Similarity	NPC474186
0.8957	High Similarity	NPC474351
0.8951	High Similarity	NPC45846
0.8944	High Similarity	NPC54928
0.8914	High Similarity	NPC220369
0.8909	High Similarity	NPC85057
0.8909	High Similarity	NPC130920
0.8902	High Similarity	NPC144843
0.8902	High Similarity	NPC294965
0.8902	High Similarity	NPC108767
0.8896	High Similarity	NPC228785
0.8896	High Similarity	NPC14353
0.8896	High Similarity	NPC56085
0.8875	High Similarity	NPC289968
0.8875	High Similarity	NPC199773
0.8848	High Similarity	NPC7483
0.8841	High Similarity	NPC61010
0.8841	High Similarity	NPC278052
0.8841	High Similarity	NPC40491
0.8834	High Similarity	NPC85121
0.8834	High Similarity	NPC100123
0.8827	High Similarity	NPC146211
0.882	High Similarity	NPC475895
0.8812	High Similarity	NPC204350
0.8795	High Similarity	NPC326520
0.879	High Similarity	NPC134621
0.8788	High Similarity	NPC229632
0.878	High Similarity	NPC320359
0.878	High Similarity	NPC292415
0.878	High Similarity	NPC36217
0.878	High Similarity	NPC119224
0.878	High Similarity	NPC299436
0.8773	High Similarity	NPC241904
0.8773	High Similarity	NPC300727
0.8773	High Similarity	NPC223787
0.8773	High Similarity	NPC108456
0.8765	High Similarity	NPC20541
0.8758	High Similarity	NPC217447
0.8758	High Similarity	NPC175978
0.875	High Similarity	NPC225129
0.875	High Similarity	NPC164527
0.875	High Similarity	NPC213382
0.8743	High Similarity	NPC272502
0.8743	High Similarity	NPC170245
0.8743	High Similarity	NPC37870
0.8743	High Similarity	NPC43319
0.8735	High Similarity	NPC248638
0.8735	High Similarity	NPC220313
0.8735	High Similarity	NPC477689
0.8735	High Similarity	NPC152659
0.8735	High Similarity	NPC236521
0.8734	High Similarity	NPC237208
0.8734	High Similarity	NPC225173
0.8734	High Similarity	NPC163846
0.8727	High Similarity	NPC349525
0.8727	High Similarity	NPC103201
0.8727	High Similarity	NPC473106
0.8726	High Similarity	NPC66404
0.8726	High Similarity	NPC95123
0.872	High Similarity	NPC476242
0.8712	High Similarity	NPC227062
0.8712	High Similarity	NPC142339
0.8712	High Similarity	NPC274730
0.8704	High Similarity	NPC298802
0.8704	High Similarity	NPC280937
0.869	High Similarity	NPC474024
0.869	High Similarity	NPC6588
0.869	High Similarity	NPC218226
0.869	High Similarity	NPC117854
0.869	High Similarity	NPC477154
0.8688	High Similarity	NPC106334
0.8688	High Similarity	NPC285527
0.8688	High Similarity	NPC328119
0.8683	High Similarity	NPC472450
0.8683	High Similarity	NPC275780
0.8683	High Similarity	NPC303174
0.8683	High Similarity	NPC239752
0.8679	High Similarity	NPC125801
0.8675	High Similarity	NPC201800
0.8675	High Similarity	NPC470694
0.8675	High Similarity	NPC25152
0.8675	High Similarity	NPC52204
0.8671	High Similarity	NPC29577
0.8667	High Similarity	NPC84571
0.8667	High Similarity	NPC154720
0.8663	High Similarity	NPC207467
0.8659	High Similarity	NPC262286
0.8659	High Similarity	NPC36852
0.8659	High Similarity	NPC476981
0.8659	High Similarity	NPC236796
0.8659	High Similarity	NPC44199
0.8659	High Similarity	NPC78225
0.8659	High Similarity	NPC181960
0.8659	High Similarity	NPC469584
0.865	High Similarity	NPC82592
0.865	High Similarity	NPC226025
0.865	High Similarity	NPC470327
0.865	High Similarity	NPC477503
0.865	High Similarity	NPC286052
0.865	High Similarity	NPC200761
0.865	High Similarity	NPC16082
0.865	High Similarity	NPC45849
0.865	High Similarity	NPC472909
0.865	High Similarity	NPC37392
0.8647	High Similarity	NPC475669
0.8642	High Similarity	NPC471982
0.8639	High Similarity	NPC476637
0.8634	High Similarity	NPC60413
0.8634	High Similarity	NPC338131
0.8634	High Similarity	NPC119929
0.8631	High Similarity	NPC39091
0.8631	High Similarity	NPC30027
0.8625	High Similarity	NPC5537
0.8625	High Similarity	NPC37139
0.8623	High Similarity	NPC101769
0.8623	High Similarity	NPC273959
0.8623	High Similarity	NPC475985
0.8623	High Similarity	NPC189473
0.8623	High Similarity	NPC207690
0.8623	High Similarity	NPC474240
0.8623	High Similarity	NPC23298
0.8623	High Similarity	NPC41301
0.8623	High Similarity	NPC186686
0.8616	High Similarity	NPC473927
0.8614	High Similarity	NPC311740
0.8614	High Similarity	NPC32694
0.8614	High Similarity	NPC278427
0.8614	High Similarity	NPC258331
0.8614	High Similarity	NPC266314
0.8613	High Similarity	NPC473785
0.8606	High Similarity	NPC210459
0.8606	High Similarity	NPC95936
0.8606	High Similarity	NPC250214
0.8606	High Similarity	NPC329091
0.8599	High Similarity	NPC105648
0.8598	High Similarity	NPC470328

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC292788 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	332
0.1-0.2	958
0.2-0.3	1766
0.3-0.4	2619
0.4-0.5	1820
0.5-0.6	1021
0.6-0.7	457
0.7-0.8	156
0.8-0.85	29
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8862	High Similarity	NPD5844	Phase 1
0.8788	High Similarity	NPD6232	Discontinued
0.8631	High Similarity	NPD7473	Discontinued
0.8476	Intermediate Similarity	NPD2801	Approved
0.8476	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8438	Intermediate Similarity	NPD2532	Approved
0.8438	Intermediate Similarity	NPD2533	Approved
0.8438	Intermediate Similarity	NPD2534	Approved
0.8415	Intermediate Similarity	NPD1934	Approved
0.8364	Intermediate Similarity	NPD7819	Suspended
0.8313	Intermediate Similarity	NPD3817	Phase 2
0.8225	Intermediate Similarity	NPD5494	Approved
0.8176	Intermediate Similarity	NPD6959	Discontinued
0.8176	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8166	Intermediate Similarity	NPD919	Approved
0.8155	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8155	Intermediate Similarity	NPD3882	Suspended
0.8144	Intermediate Similarity	NPD1465	Phase 2
0.8107	Intermediate Similarity	NPD7075	Discontinued
0.8098	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD6599	Discontinued
0.807	Intermediate Similarity	NPD1247	Approved
0.805	Intermediate Similarity	NPD2935	Discontinued
0.805	Intermediate Similarity	NPD1551	Phase 2
0.8037	Intermediate Similarity	NPD1511	Approved
0.8036	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD6166	Phase 2
0.8024	Intermediate Similarity	NPD7411	Suspended
0.8023	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD3226	Approved
0.7966	Intermediate Similarity	NPD6559	Discontinued
0.7956	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD7074	Phase 3
0.7943	Intermediate Similarity	NPD3818	Discontinued
0.7939	Intermediate Similarity	NPD1512	Approved
0.7927	Intermediate Similarity	NPD6799	Approved
0.7898	Intermediate Similarity	NPD7054	Approved
0.7882	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD6801	Discontinued
0.7857	Intermediate Similarity	NPD4380	Phase 2
0.7853	Intermediate Similarity	NPD7472	Approved
0.7836	Intermediate Similarity	NPD7768	Phase 2
0.7829	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD5710	Approved
0.7816	Intermediate Similarity	NPD5711	Approved
0.7784	Intermediate Similarity	NPD920	Approved
0.7778	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD37	Approved
0.775	Intermediate Similarity	NPD1607	Approved
0.7746	Intermediate Similarity	NPD6234	Discontinued
0.7744	Intermediate Similarity	NPD3750	Approved
0.7744	Intermediate Similarity	NPD4628	Phase 3
0.7733	Intermediate Similarity	NPD4965	Approved
0.7733	Intermediate Similarity	NPD4966	Approved
0.7733	Intermediate Similarity	NPD4967	Phase 2
0.773	Intermediate Similarity	NPD1549	Phase 2
0.7722	Intermediate Similarity	NPD7808	Phase 3
0.7709	Intermediate Similarity	NPD6797	Phase 2
0.7709	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD3749	Approved
0.7688	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD447	Suspended
0.7683	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD5402	Approved
0.7669	Intermediate Similarity	NPD2346	Discontinued
0.7667	Intermediate Similarity	NPD7251	Discontinued
0.7665	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7657	Intermediate Similarity	NPD7199	Phase 2
0.7654	Intermediate Similarity	NPD2799	Discontinued
0.7654	Intermediate Similarity	NPD1510	Phase 2
0.7651	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD1240	Approved
0.761	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD2796	Approved
0.7598	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD230	Phase 1
0.7576	Intermediate Similarity	NPD1243	Approved
0.7576	Intermediate Similarity	NPD2800	Approved
0.7571	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7390	Discontinued
0.7487	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD3926	Phase 2
0.7471	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD8434	Phase 2
0.7456	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7444	Intermediate Similarity	NPD7228	Approved
0.7439	Intermediate Similarity	NPD3748	Approved
0.7418	Intermediate Similarity	NPD5953	Discontinued
0.7405	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD7286	Phase 2
0.7396	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD6100	Approved
0.7394	Intermediate Similarity	NPD6099	Approved
0.7391	Intermediate Similarity	NPD8313	Approved
0.7391	Intermediate Similarity	NPD8312	Approved
0.7384	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD7783	Phase 2
0.7368	Intermediate Similarity	NPD5403	Approved
0.7326	Intermediate Similarity	NPD1653	Approved
0.7321	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7318	Intermediate Similarity	NPD7229	Phase 3
0.7301	Intermediate Similarity	NPD4060	Phase 1
0.7301	Intermediate Similarity	NPD943	Approved
0.7296	Intermediate Similarity	NPD1203	Approved
0.7289	Intermediate Similarity	NPD5408	Approved
0.7289	Intermediate Similarity	NPD5404	Approved
0.7289	Intermediate Similarity	NPD5405	Approved
0.7289	Intermediate Similarity	NPD5406	Approved
0.7282	Intermediate Similarity	NPD7435	Discontinued
0.7278	Intermediate Similarity	NPD5242	Approved
0.7273	Intermediate Similarity	NPD8151	Discontinued
0.7273	Intermediate Similarity	NPD8150	Discontinued
0.7267	Intermediate Similarity	NPD6832	Phase 2
0.7256	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD1933	Approved
0.7251	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD5401	Approved
0.7229	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD3027	Phase 3
0.7222	Intermediate Similarity	NPD4625	Phase 3
0.7216	Intermediate Similarity	NPD6779	Approved
0.7216	Intermediate Similarity	NPD6777	Approved
0.7216	Intermediate Similarity	NPD6780	Approved
0.7216	Intermediate Similarity	NPD6782	Approved
0.7216	Intermediate Similarity	NPD6776	Approved
0.7216	Intermediate Similarity	NPD6781	Approved
0.7216	Intermediate Similarity	NPD6778	Approved
0.7212	Intermediate Similarity	NPD6651	Approved
0.7209	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD1613	Approved
0.7195	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD4476	Approved
0.7186	Intermediate Similarity	NPD4477	Approved
0.7184	Intermediate Similarity	NPD7458	Discontinued
0.7178	Intermediate Similarity	NPD3268	Approved
0.7178	Intermediate Similarity	NPD2313	Discontinued
0.7178	Intermediate Similarity	NPD411	Approved
0.7167	Intermediate Similarity	NPD8127	Discontinued
0.716	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD7177	Discontinued
0.7158	Intermediate Similarity	NPD3751	Discontinued
0.7151	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD3787	Discontinued
0.7126	Intermediate Similarity	NPD4308	Phase 3
0.7125	Intermediate Similarity	NPD1283	Approved
0.7118	Intermediate Similarity	NPD7003	Approved
0.711	Intermediate Similarity	NPD6273	Approved
0.7107	Intermediate Similarity	NPD7696	Phase 3
0.7107	Intermediate Similarity	NPD1608	Approved
0.7107	Intermediate Similarity	NPD7697	Approved
0.7107	Intermediate Similarity	NPD7698	Approved
0.7107	Intermediate Similarity	NPD9717	Approved
0.7099	Intermediate Similarity	NPD9494	Approved
0.7097	Intermediate Similarity	NPD7240	Approved
0.7091	Intermediate Similarity	NPD2979	Phase 3
0.7083	Intermediate Similarity	NPD2438	Suspended
0.7081	Intermediate Similarity	NPD2797	Approved
0.7079	Intermediate Similarity	NPD5353	Approved
0.7076	Intermediate Similarity	NPD6190	Approved
0.7073	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD7870	Phase 2
0.7071	Intermediate Similarity	NPD7871	Phase 2
0.7065	Intermediate Similarity	NPD7874	Approved
0.7065	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7549	Discontinued
0.7044	Intermediate Similarity	NPD1611	Approved
0.7044	Intermediate Similarity	NPD422	Phase 1
0.7041	Intermediate Similarity	NPD2344	Approved
0.7041	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD4626	Approved
0.7024	Intermediate Similarity	NPD7033	Discontinued
0.7018	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD4110	Phase 3
0.7006	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6385	Approved
0.7006	Intermediate Similarity	NPD6386	Approved
0.7005	Intermediate Similarity	NPD7039	Approved
0.7005	Intermediate Similarity	NPD7038	Approved
0.6984	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD4288	Approved
0.6974	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6973	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6823	Phase 2
0.6965	Remote Similarity	NPD7701	Phase 2
0.6962	Remote Similarity	NPD5691	Approved
0.6959	Remote Similarity	NPD6535	Approved
0.6959	Remote Similarity	NPD6674	Discontinued
0.6959	Remote Similarity	NPD6534	Approved
0.6951	Remote Similarity	NPD4908	Phase 1
0.6946	Remote Similarity	NPD5124	Phase 1

Structure

CID292788 OpenBabel06191716102D 27 29 0 0 0 0 0 0 0 0999 V2000 -5.1120 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 -0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -3.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1120 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -1.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 -2.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -4.5779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 -3.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 -2.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5984 0.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2470 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 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 22 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	153009
ChEMBL	CHEMBL1080084
ZINC

Physicochemical Properties

Molecular Weight:	368.13
ALogP:	1.8032
MLogP:	3.11
XLogP:	4.391
# Rotatable Bonds:	9
Polar Surface Area:	93.06
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	27

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