NPASS Natural Product

Natural Product: NPC133934

Natural Product ID:	NPC133934
Common Name:	n.a.
IUPAC Name:
Synonyms:	(+/-)-Gomisin M1
Molecular Formula:	C22H26O6
Standard InCHIKey:	OGJPBGDUYKEQLA-NEPJUHHUSA-N
Standard InCHI:	InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
Canonical SMILES:	COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)O)c(OC)c1c(c3)OCO1
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
NPO29191	Schisandra neglecta	Species	Schisandraceae	Eukaryota	Stems	Luoji Mountain Village, Xichang County, Sicuan Province, China	2011-SEP	PMID[23738539]
NPO24804	Schisandra rubriflora	Species	Schisandraceae	Eukaryota	fruits			PMID[17190445]
NPO8187	Schisandra chinensis	Species	Schisandraceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
EC50	1
IC50	6
Others	1

Activity Type	# Activity
Cell Line	5
Organism	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	650	nM	17190445
NPT759	Cell Line	H9	Homo sapiens	IC50	=	44500	nM	17190445
NPT2	Others	Unspecified		Ratio IC50/EC50	>	68		17190445
NPT2678	Cell Line	NB-4	Homo sapiens	IC50	>	10000	nM	23738539
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	23738539
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	10000	nM	23738539
NPT2	Others	Unspecified		IC50	>	10000	nM	23738539
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	23738539

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 NPC133934 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	294
0.1-0.2	1271
0.2-0.3	2739
0.3-0.4	7299
0.4-0.5	6039
0.5-0.6	2678
0.6-0.7	5477
0.7-0.8	3967
0.8-0.85	720
0.85-0.9	332
0.9-0.95	56
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC184641
1.0	High Similarity	NPC184684
0.9853	High Similarity	NPC121661
0.9853	High Similarity	NPC73467
0.9781	High Similarity	NPC189239
0.9781	High Similarity	NPC110763
0.9781	High Similarity	NPC166506
0.9781	High Similarity	NPC197352
0.971	High Similarity	NPC154971
0.971	High Similarity	NPC252286
0.963	High Similarity	NPC201404
0.963	High Similarity	NPC290714
0.963	High Similarity	NPC53722
0.9562	High Similarity	NPC229172
0.9562	High Similarity	NPC103637
0.9562	High Similarity	NPC230538
0.9562	High Similarity	NPC36531
0.9493	High Similarity	NPC324962
0.9485	High Similarity	NPC30951
0.9485	High Similarity	NPC6369
0.9478	High Similarity	NPC289258
0.9478	High Similarity	NPC145722
0.9478	High Similarity	NPC206737
0.9478	High Similarity	NPC256776
0.9478	High Similarity	NPC188378
0.9478	High Similarity	NPC469659
0.9478	High Similarity	NPC7515
0.9478	High Similarity	NPC185680
0.9478	High Similarity	NPC56764
0.9478	High Similarity	NPC276026
0.9478	High Similarity	NPC555
0.9424	High Similarity	NPC172171
0.9424	High Similarity	NPC239254
0.942	High Similarity	NPC191231
0.9416	High Similarity	NPC284464
0.9407	High Similarity	NPC240279
0.9407	High Similarity	NPC55239
0.9407	High Similarity	NPC180602
0.9407	High Similarity	NPC214853
0.9371	High Similarity	NPC475756
0.9357	High Similarity	NPC475868
0.9338	High Similarity	NPC32189
0.9338	High Similarity	NPC197166
0.9338	High Similarity	NPC133025
0.9306	High Similarity	NPC471154
0.927	High Similarity	NPC86605
0.927	High Similarity	NPC301765
0.927	High Similarity	NPC3072
0.927	High Similarity	NPC156948
0.927	High Similarity	NPC474039
0.927	High Similarity	NPC46277
0.9259	High Similarity	NPC471390
0.9259	High Similarity	NPC471391
0.9241	High Similarity	NPC474606
0.9203	High Similarity	NPC9068
0.9203	High Similarity	NPC471183
0.9161	High Similarity	NPC325720
0.9161	High Similarity	NPC316676
0.9143	High Similarity	NPC470917
0.9143	High Similarity	NPC41782
0.9137	High Similarity	NPC177868
0.9116	High Similarity	NPC238834
0.9116	High Similarity	NPC476065
0.9085	High Similarity	NPC307466
0.9044	High Similarity	NPC102256
0.9037	High Similarity	NPC126836
0.9037	High Similarity	NPC63574
0.9037	High Similarity	NPC184814
0.9034	High Similarity	NPC473989
0.9034	High Similarity	NPC24425
0.9021	High Similarity	NPC33832
0.9014	High Similarity	NPC87883
0.9	High Similarity	NPC109240
0.8993	High Similarity	NPC475592
0.8978	High Similarity	NPC196937
0.8978	High Similarity	NPC32778
0.8973	High Similarity	NPC224472
0.8963	High Similarity	NPC470633
0.8963	High Similarity	NPC228769
0.8958	High Similarity	NPC116019
0.8944	High Similarity	NPC12728
0.8944	High Similarity	NPC265154
0.8944	High Similarity	NPC218510
0.8944	High Similarity	NPC255566
0.8944	High Similarity	NPC185071
0.8944	High Similarity	NPC469630
0.8944	High Similarity	NPC76415
0.8944	High Similarity	NPC474808
0.8944	High Similarity	NPC298317
0.8933	High Similarity	NPC230531
0.8933	High Similarity	NPC215400
0.8921	High Similarity	NPC143139
0.8921	High Similarity	NPC202846
0.8913	High Similarity	NPC209199
0.8913	High Similarity	NPC125649
0.8905	High Similarity	NPC6451
0.8905	High Similarity	NPC175067
0.8905	High Similarity	NPC204215
0.8905	High Similarity	NPC471505
0.8897	High Similarity	NPC304821
0.8889	High Similarity	NPC474054
0.8889	High Similarity	NPC154866
0.8889	High Similarity	NPC283114
0.8889	High Similarity	NPC207702
0.8889	High Similarity	NPC149008
0.8881	High Similarity	NPC473046
0.8881	High Similarity	NPC472713
0.8881	High Similarity	NPC118385
0.8881	High Similarity	NPC76451
0.8881	High Similarity	NPC326144
0.8881	High Similarity	NPC472712
0.8881	High Similarity	NPC187774
0.8865	High Similarity	NPC216434
0.8865	High Similarity	NPC103448
0.8857	High Similarity	NPC196420
0.8851	High Similarity	NPC297271
0.8851	High Similarity	NPC308739
0.8851	High Similarity	NPC53669
0.8851	High Similarity	NPC16791
0.8851	High Similarity	NPC77237
0.8851	High Similarity	NPC24562
0.8851	High Similarity	NPC126405
0.8851	High Similarity	NPC217708
0.8849	High Similarity	NPC150534
0.8849	High Similarity	NPC10314
0.8849	High Similarity	NPC200557
0.8849	High Similarity	NPC294884
0.8849	High Similarity	NPC313081
0.8849	High Similarity	NPC69029
0.8849	High Similarity	NPC158142
0.8849	High Similarity	NPC108198
0.8841	High Similarity	NPC158331
0.8841	High Similarity	NPC112237
0.8841	High Similarity	NPC58585
0.8832	High Similarity	NPC232275
0.8832	High Similarity	NPC474356
0.8832	High Similarity	NPC45715
0.8832	High Similarity	NPC12275
0.8819	High Similarity	NPC180953
0.8819	High Similarity	NPC327651
0.8819	High Similarity	NPC477702
0.8819	High Similarity	NPC318286
0.8815	High Similarity	NPC236791
0.8815	High Similarity	NPC159968
0.8815	High Similarity	NPC127587
0.8815	High Similarity	NPC324112
0.8815	High Similarity	NPC82679
0.8815	High Similarity	NPC246620
0.8815	High Similarity	NPC74817
0.8815	High Similarity	NPC124452
0.8815	High Similarity	NPC266555
0.8815	High Similarity	NPC282000
0.8815	High Similarity	NPC169474
0.8815	High Similarity	NPC293054
0.8811	High Similarity	NPC81638
0.8794	High Similarity	NPC230124
0.8794	High Similarity	NPC6300
0.8794	High Similarity	NPC184613
0.8794	High Similarity	NPC212942
0.8794	High Similarity	NPC29868
0.8794	High Similarity	NPC79622
0.8794	High Similarity	NPC114171
0.8792	High Similarity	NPC312763
0.8792	High Similarity	NPC198461
0.8792	High Similarity	NPC473425
0.8777	High Similarity	NPC244983
0.8777	High Similarity	NPC326095
0.8777	High Similarity	NPC287745
0.8777	High Similarity	NPC160697
0.8776	High Similarity	NPC182368
0.8776	High Similarity	NPC218041
0.8776	High Similarity	NPC472710
0.8776	High Similarity	NPC469707
0.8776	High Similarity	NPC260781
0.8776	High Similarity	NPC472709
0.8776	High Similarity	NPC185955
0.8776	High Similarity	NPC145979
0.8776	High Similarity	NPC9933
0.8776	High Similarity	NPC225815
0.8776	High Similarity	NPC214326
0.8776	High Similarity	NPC469706
0.8768	High Similarity	NPC106739
0.8768	High Similarity	NPC14224
0.8768	High Similarity	NPC161958
0.8767	High Similarity	NPC301961
0.8767	High Similarity	NPC166584
0.8759	High Similarity	NPC192687
0.8759	High Similarity	NPC99515
0.8759	High Similarity	NPC311680
0.8759	High Similarity	NPC190714
0.8759	High Similarity	NPC226540
0.8759	High Similarity	NPC224157
0.8759	High Similarity	NPC321958
0.8759	High Similarity	NPC299221
0.8759	High Similarity	NPC234488
0.8759	High Similarity	NPC212890
0.8759	High Similarity	NPC51840
0.8759	High Similarity	NPC321696
0.8758	High Similarity	NPC469512
0.875	High Similarity	NPC28765

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC133934 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	296
0.1-0.2	914
0.2-0.3	1665
0.3-0.4	2884
0.4-0.5	1758
0.5-0.6	984
0.6-0.7	556
0.7-0.8	92
0.8-0.85	11
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8551	High Similarity	NPD3027	Phase 3
0.8442	Intermediate Similarity	NPD6234	Discontinued
0.8355	Intermediate Similarity	NPD37	Approved
0.8273	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD3705	Approved
0.8214	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD4965	Approved
0.8194	Intermediate Similarity	NPD4967	Phase 2
0.8194	Intermediate Similarity	NPD4966	Approved
0.8112	Intermediate Similarity	NPD1613	Approved
0.8112	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD7228	Approved
0.7987	Intermediate Similarity	NPD7199	Phase 2
0.7888	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD6674	Discontinued
0.7762	Intermediate Similarity	NPD3018	Phase 2
0.7708	Intermediate Similarity	NPD4908	Phase 1
0.7704	Intermediate Similarity	NPD5283	Phase 1
0.7655	Intermediate Similarity	NPD4625	Phase 3
0.7636	Intermediate Similarity	NPD3818	Discontinued
0.7628	Intermediate Similarity	NPD1653	Approved
0.7619	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD3620	Phase 2
0.7606	Intermediate Similarity	NPD2983	Phase 2
0.7606	Intermediate Similarity	NPD2982	Phase 2
0.7603	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD1610	Phase 2
0.756	Intermediate Similarity	NPD7240	Approved
0.7556	Intermediate Similarity	NPD228	Approved
0.7535	Intermediate Similarity	NPD2981	Phase 2
0.7529	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6232	Discontinued
0.75	Intermediate Similarity	NPD4060	Phase 1
0.75	Intermediate Similarity	NPD1357	Approved
0.7484	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4749	Approved
0.747	Intermediate Similarity	NPD7473	Discontinued
0.7452	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD7074	Phase 3
0.7438	Intermediate Similarity	NPD1934	Approved
0.7407	Intermediate Similarity	NPD3882	Suspended
0.7407	Intermediate Similarity	NPD3021	Approved
0.7407	Intermediate Similarity	NPD3022	Approved
0.7397	Intermediate Similarity	NPD2861	Phase 2
0.7391	Intermediate Similarity	NPD2801	Approved
0.7391	Intermediate Similarity	NPD1465	Phase 2
0.7381	Intermediate Similarity	NPD7054	Approved
0.7362	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD1091	Approved
0.7337	Intermediate Similarity	NPD7472	Approved
0.732	Intermediate Similarity	NPD7266	Discontinued
0.7305	Intermediate Similarity	NPD1548	Phase 1
0.7301	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD2978	Approved
0.7284	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD2977	Approved
0.7278	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD4005	Discontinued
0.7248	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD3540	Phase 1
0.7193	Intermediate Similarity	NPD6797	Phase 2
0.7184	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD5844	Phase 1
0.7161	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD4750	Phase 3
0.7152	Intermediate Similarity	NPD4055	Discovery
0.7152	Intermediate Similarity	NPD1511	Approved
0.7151	Intermediate Similarity	NPD7251	Discontinued
0.7151	Intermediate Similarity	NPD6559	Discontinued
0.7143	Intermediate Similarity	NPD3539	Phase 1
0.7134	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.711	Intermediate Similarity	NPD7808	Phase 3
0.711	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD6166	Phase 2
0.7097	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD709	Approved
0.7089	Intermediate Similarity	NPD7124	Phase 2
0.7078	Intermediate Similarity	NPD4108	Discontinued
0.7075	Intermediate Similarity	NPD6696	Suspended
0.707	Intermediate Similarity	NPD3892	Phase 2
0.7065	Intermediate Similarity	NPD7680	Approved
0.7063	Intermediate Similarity	NPD1512	Approved
0.7048	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD4357	Discontinued
0.7039	Intermediate Similarity	NPD1558	Phase 1
0.7032	Intermediate Similarity	NPD6100	Approved
0.7032	Intermediate Similarity	NPD6099	Approved
0.703	Intermediate Similarity	NPD3817	Phase 2
0.702	Intermediate Similarity	NPD5109	Approved
0.702	Intermediate Similarity	NPD5110	Phase 2
0.702	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD5111	Phase 2
0.7013	Intermediate Similarity	NPD6111	Discontinued
0.7	Intermediate Similarity	NPD2533	Approved
0.7	Intermediate Similarity	NPD2534	Approved
0.7	Intermediate Similarity	NPD2532	Approved
0.6994	Remote Similarity	NPD7028	Phase 2
0.6987	Remote Similarity	NPD1375	Discontinued
0.6987	Remote Similarity	NPD5763	Approved
0.6987	Remote Similarity	NPD5762	Approved
0.6986	Remote Similarity	NPD422	Phase 1
0.6982	Remote Similarity	NPD7229	Phase 3
0.6982	Remote Similarity	NPD3787	Discontinued
0.6981	Remote Similarity	NPD5058	Phase 3
0.6966	Remote Similarity	NPD4626	Approved
0.6966	Remote Similarity	NPD5125	Phase 3
0.6966	Remote Similarity	NPD5126	Approved
0.6964	Remote Similarity	NPD5494	Approved
0.6962	Remote Similarity	NPD3750	Approved
0.6951	Remote Similarity	NPD5089	Approved
0.6951	Remote Similarity	NPD5090	Approved
0.6948	Remote Similarity	NPD4097	Suspended
0.6933	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD8054	Approved
0.6932	Remote Similarity	NPD8053	Approved
0.6928	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD2238	Phase 2
0.6918	Remote Similarity	NPD2219	Phase 1
0.691	Remote Similarity	NPD6843	Phase 3
0.691	Remote Similarity	NPD6841	Approved
0.691	Remote Similarity	NPD6842	Approved
0.6899	Remote Similarity	NPD5177	Phase 3
0.689	Remote Similarity	NPD4675	Approved
0.689	Remote Similarity	NPD4678	Approved
0.6889	Remote Similarity	NPD940	Approved
0.6889	Remote Similarity	NPD846	Approved
0.6883	Remote Similarity	NPD230	Phase 1
0.6883	Remote Similarity	NPD3657	Discovery
0.6883	Remote Similarity	NPD6355	Discontinued
0.6875	Remote Similarity	NPD5536	Phase 2
0.6872	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD7685	Pre-registration
0.6855	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6853	Remote Similarity	NPD6671	Approved
0.6846	Remote Similarity	NPD1283	Approved
0.6826	Remote Similarity	NPD2563	Approved
0.6826	Remote Similarity	NPD2560	Approved
0.6824	Remote Similarity	NPD2230	Approved
0.6824	Remote Similarity	NPD2233	Approved
0.6824	Remote Similarity	NPD2232	Approved
0.6821	Remote Similarity	NPD3751	Discontinued
0.6818	Remote Similarity	NPD7549	Discontinued
0.6818	Remote Similarity	NPD1240	Approved
0.6815	Remote Similarity	NPD1242	Phase 1
0.6815	Remote Similarity	NPD2935	Discontinued
0.6813	Remote Similarity	NPD2677	Approved
0.6807	Remote Similarity	NPD3382	Approved
0.6807	Remote Similarity	NPD3384	Approved
0.6807	Remote Similarity	NPD3383	Approved
0.6802	Remote Similarity	NPD2489	Approved
0.6802	Remote Similarity	NPD27	Approved
0.68	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.68	Remote Similarity	NPD3094	Phase 2
0.6792	Remote Similarity	NPD3060	Approved
0.6792	Remote Similarity	NPD4237	Approved
0.6792	Remote Similarity	NPD4236	Phase 3
0.679	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.679	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD4380	Phase 2
0.6782	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.678	Remote Similarity	NPD4578	Approved
0.678	Remote Similarity	NPD7312	Approved
0.678	Remote Similarity	NPD4577	Approved
0.678	Remote Similarity	NPD7311	Approved
0.678	Remote Similarity	NPD7310	Approved
0.678	Remote Similarity	NPD7313	Approved
0.6774	Remote Similarity	NPD5735	Approved
0.6766	Remote Similarity	NPD8455	Phase 2
0.6766	Remote Similarity	NPD7819	Suspended
0.6766	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6761	Remote Similarity	NPD7635	Approved
0.676	Remote Similarity	NPD4663	Approved
0.6755	Remote Similarity	NPD4624	Approved
0.6753	Remote Similarity	NPD2674	Phase 3
0.6752	Remote Similarity	NPD1510	Phase 2
0.675	Remote Similarity	NPD4110	Phase 3
0.675	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD5604	Discontinued
0.6744	Remote Similarity	NPD2970	Approved
0.6744	Remote Similarity	NPD2969	Approved
0.6744	Remote Similarity	NPD3926	Phase 2
0.6742	Remote Similarity	NPD7309	Approved
0.6741	Remote Similarity	NPD3020	Approved
0.6736	Remote Similarity	NPD7157	Approved
0.6733	Remote Similarity	NPD8651	Approved
0.6732	Remote Similarity	NPD7095	Approved
0.6731	Remote Similarity	NPD1607	Approved
0.6725	Remote Similarity	NPD6959	Discontinued
0.6722	Remote Similarity	NPD7906	Approved
0.6714	Remote Similarity	NPD2684	Approved
0.671	Remote Similarity	NPD943	Approved

Structure

CID133934 OpenBabel06191715492D 28 31 0 0 1 0 0 0 0 0999 V2000 -5.8330 -1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6237 -2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 3.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 2.9025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -1.2681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2530 -1.9531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2530 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 1.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 2.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 2.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 2.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5675 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 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 1 1 6 0 0 0 11 12 1 0 0 0 0 12 2 1 6 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 21 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	128150
ChEMBL	CHEMBL463499
ZINC

Physicochemical Properties

Molecular Weight:	386.17
ALogP:	-0.0092
MLogP:	3.22
XLogP:	3.964
# Rotatable Bonds:	9
Polar Surface Area:	66.38
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	28

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