NPASS Natural Product

Natural Product: NPC470633

Natural Product ID:	NPC470633
Common Name:	Stilstatin 1
IUPAC Name:	2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
Synonyms:	Stilstatin 1
Molecular Formula:	C17H16O6
Standard InCHIKey:	SBMXQWGUYAAPTN-ARJAWSKDSA-N
Standard InCHI:	InChI=1S/C17H16O6/c1-20-14-7-11(8-15-17(14)23-9-22-15)4-3-10-5-12(18)16(21-2)13(19)6-10/h3-8,18-19H,9H2,1-2H3/b4-3-
Canonical SMILES:	COc1c(O)cc(cc1O)/C=Cc1cc(OC)c2c(c1)OCO2
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
NPO32832	combretum caffrum	Species	Combretaceae	Eukaryota				PMID[19228038]

Biological Activity

Activity Type	# Activity
ED50	1
GI50	6

Activity Type	# Activity
Cell Line	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1081	Cell Line	BXPC-3	Homo sapiens	GI50	=	4.9	ug/ml	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	>	10	ug/ml	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	0.63	ug/ml	8277308
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	0.97	ug/ml	17470660
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	0.16	ug/ml	19113894
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	>	10	ug/ml	19028102
NPT168	Cell Line	P388	Mus musculus	ED50	=	2	ug/ml	2016706

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 NPC470633 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	230
0.1-0.2	1282
0.2-0.3	3097
0.3-0.4	8659
0.4-0.5	4443
0.5-0.6	3082
0.6-0.7	5313
0.7-0.8	3583
0.8-0.85	816
0.85-0.9	309
0.9-0.95	71
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC228769
0.9683	High Similarity	NPC471391
0.9683	High Similarity	NPC471390
0.96	High Similarity	NPC63574
0.9426	High Similarity	NPC473411
0.9426	High Similarity	NPC71579
0.9426	High Similarity	NPC262253
0.9291	High Similarity	NPC184814
0.9262	High Similarity	NPC166759
0.9242	High Similarity	NPC284464
0.9237	High Similarity	NPC474039
0.92	High Similarity	NPC17943
0.92	High Similarity	NPC472093
0.92	High Similarity	NPC82483
0.92	High Similarity	NPC57490
0.92	High Similarity	NPC203133
0.92	High Similarity	NPC298757
0.92	High Similarity	NPC475169
0.92	High Similarity	NPC193544
0.92	High Similarity	NPC221077
0.92	High Similarity	NPC251855
0.92	High Similarity	NPC117214
0.92	High Similarity	NPC208950
0.92	High Similarity	NPC116907
0.92	High Similarity	NPC299584
0.92	High Similarity	NPC265483
0.92	High Similarity	NPC233410
0.918	High Similarity	NPC61516
0.918	High Similarity	NPC10932
0.918	High Similarity	NPC232084
0.918	High Similarity	NPC247364
0.918	High Similarity	NPC474565
0.9167	High Similarity	NPC30951
0.9167	High Similarity	NPC6369
0.916	High Similarity	NPC25695
0.916	High Similarity	NPC172818
0.9127	High Similarity	NPC44748
0.9127	High Similarity	NPC18924
0.9127	High Similarity	NPC78974
0.9127	High Similarity	NPC28730
0.9127	High Similarity	NPC223136
0.9127	High Similarity	NPC214406
0.9127	High Similarity	NPC103823
0.9098	High Similarity	NPC177868
0.9098	High Similarity	NPC226629
0.9091	High Similarity	NPC195196
0.9077	High Similarity	NPC112237
0.9077	High Similarity	NPC196937
0.9077	High Similarity	NPC132895
0.9055	High Similarity	NPC124452
0.9055	High Similarity	NPC324112
0.9055	High Similarity	NPC236791
0.9055	High Similarity	NPC127587
0.9055	High Similarity	NPC74817
0.9055	High Similarity	NPC82679
0.9055	High Similarity	NPC210355
0.9055	High Similarity	NPC169474
0.9055	High Similarity	NPC293054
0.9055	High Similarity	NPC246620
0.9055	High Similarity	NPC282000
0.9055	High Similarity	NPC159968
0.9048	High Similarity	NPC60885
0.9048	High Similarity	NPC234400
0.904	High Similarity	NPC233526
0.904	High Similarity	NPC136319
0.904	High Similarity	NPC95168
0.904	High Similarity	NPC197757
0.904	High Similarity	NPC228922
0.904	High Similarity	NPC282496
0.9037	High Similarity	NPC255566
0.9037	High Similarity	NPC298317
0.9023	High Similarity	NPC98777
0.9023	High Similarity	NPC212770
0.9015	High Similarity	NPC197166
0.9	High Similarity	NPC471505
0.8984	High Similarity	NPC470213
0.8984	High Similarity	NPC206615
0.8984	High Similarity	NPC186843
0.8984	High Similarity	NPC98631
0.8976	High Similarity	NPC76451
0.8976	High Similarity	NPC274356
0.8963	High Similarity	NPC191231
0.8963	High Similarity	NPC133934
0.8963	High Similarity	NPC41782
0.8963	High Similarity	NPC184641
0.8963	High Similarity	NPC184684
0.896	High Similarity	NPC41562
0.8947	High Similarity	NPC59324
0.8947	High Similarity	NPC65530
0.8934	High Similarity	NPC259638
0.8934	High Similarity	NPC33271
0.8931	High Similarity	NPC58585
0.8931	High Similarity	NPC158331
0.8915	High Similarity	NPC10225
0.8915	High Similarity	NPC170844
0.8915	High Similarity	NPC58164
0.8915	High Similarity	NPC476968
0.8898	High Similarity	NPC105925
0.8897	High Similarity	NPC185071
0.8897	High Similarity	NPC81638
0.8897	High Similarity	NPC12728
0.8881	High Similarity	NPC9068
0.888	High Similarity	NPC145780
0.888	High Similarity	NPC75713
0.8872	High Similarity	NPC242028
0.8872	High Similarity	NPC203230
0.8871	High Similarity	NPC229401
0.8864	High Similarity	NPC107478
0.8864	High Similarity	NPC287745
0.8855	High Similarity	NPC175067
0.8855	High Similarity	NPC252833
0.8855	High Similarity	NPC204215
0.8855	High Similarity	NPC106739
0.8855	High Similarity	NPC470270
0.8852	High Similarity	NPC123948
0.8852	High Similarity	NPC193067
0.8846	High Similarity	NPC472338
0.8846	High Similarity	NPC234488
0.8846	High Similarity	NPC126836
0.8846	High Similarity	NPC51840
0.8846	High Similarity	NPC311680
0.8846	High Similarity	NPC299221
0.8837	High Similarity	NPC28765
0.8837	High Similarity	NPC154866
0.8832	High Similarity	NPC472712
0.8832	High Similarity	NPC187774
0.8832	High Similarity	NPC73467
0.8832	High Similarity	NPC473046
0.8832	High Similarity	NPC118385
0.8832	High Similarity	NPC121661
0.8832	High Similarity	NPC472713
0.8828	High Similarity	NPC473960
0.8824	High Similarity	NPC189115
0.8824	High Similarity	NPC475084
0.8824	High Similarity	NPC469559
0.8819	High Similarity	NPC122792
0.8819	High Similarity	NPC5796
0.8819	High Similarity	NPC228972
0.8819	High Similarity	NPC206487
0.8806	High Similarity	NPC185908
0.8797	High Similarity	NPC150534
0.8797	High Similarity	NPC101624
0.8797	High Similarity	NPC184938
0.8797	High Similarity	NPC126409
0.8797	High Similarity	NPC99572
0.8797	High Similarity	NPC135777
0.8797	High Similarity	NPC142547
0.879	High Similarity	NPC119949
0.879	High Similarity	NPC20674
0.8788	High Similarity	NPC49074
0.8788	High Similarity	NPC6836
0.8779	High Similarity	NPC472597
0.8779	High Similarity	NPC192255
0.8779	High Similarity	NPC470095
0.8779	High Similarity	NPC470096
0.8779	High Similarity	NPC474017
0.8777	High Similarity	NPC39657
0.8769	High Similarity	NPC307110
0.8769	High Similarity	NPC212015
0.8768	High Similarity	NPC477702
0.8768	High Similarity	NPC189239
0.8768	High Similarity	NPC197352
0.8768	High Similarity	NPC166506
0.8768	High Similarity	NPC307466
0.8768	High Similarity	NPC110763
0.876	High Similarity	NPC252131
0.876	High Similarity	NPC266555
0.876	High Similarity	NPC236760
0.876	High Similarity	NPC470699
0.8759	High Similarity	NPC474808
0.875	High Similarity	NPC469661
0.8741	High Similarity	NPC292487
0.8741	High Similarity	NPC88640
0.8741	High Similarity	NPC193666
0.8741	High Similarity	NPC123526
0.874	High Similarity	NPC121115
0.874	High Similarity	NPC249788
0.874	High Similarity	NPC84086
0.873	High Similarity	NPC49341
0.8722	High Similarity	NPC111635
0.8722	High Similarity	NPC244983
0.8722	High Similarity	NPC326095
0.8722	High Similarity	NPC470881
0.8712	High Similarity	NPC184447
0.8712	High Similarity	NPC6451
0.8712	High Similarity	NPC160991
0.8712	High Similarity	NPC162093
0.8712	High Similarity	NPC253105
0.8712	High Similarity	NPC201587
0.8712	High Similarity	NPC16208
0.8712	High Similarity	NPC35932
0.8712	High Similarity	NPC7903
0.8705	High Similarity	NPC154971
0.8705	High Similarity	NPC212890
0.8705	High Similarity	NPC252286
0.8702	High Similarity	NPC214860
0.8702	High Similarity	NPC275950
0.8696	High Similarity	NPC297342
0.8696	High Similarity	NPC25292
0.8696	High Similarity	NPC473045

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470633 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	232
0.1-0.2	920
0.2-0.3	1615
0.3-0.4	2884
0.4-0.5	1818
0.5-0.6	1045
0.6-0.7	541
0.7-0.8	92
0.8-0.85	13
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8915	High Similarity	NPD3027	Phase 3
0.845	Intermediate Similarity	NPD2983	Phase 2
0.845	Intermediate Similarity	NPD2982	Phase 2
0.8372	Intermediate Similarity	NPD2981	Phase 2
0.8346	Intermediate Similarity	NPD1357	Approved
0.8271	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8195	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8195	Intermediate Similarity	NPD3018	Phase 2
0.8168	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8162	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8162	Intermediate Similarity	NPD1613	Approved
0.8154	Intermediate Similarity	NPD3705	Approved
0.8145	Intermediate Similarity	NPD228	Approved
0.8013	Intermediate Similarity	NPD6234	Discontinued
0.7919	Intermediate Similarity	NPD37	Approved
0.7891	Intermediate Similarity	NPD1653	Approved
0.7874	Intermediate Similarity	NPD5283	Phase 1
0.7862	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD4965	Approved
0.7763	Intermediate Similarity	NPD4967	Phase 2
0.7763	Intermediate Similarity	NPD4966	Approved
0.774	Intermediate Similarity	NPD4357	Discontinued
0.7692	Intermediate Similarity	NPD7266	Discontinued
0.7677	Intermediate Similarity	NPD7199	Phase 2
0.7658	Intermediate Similarity	NPD7228	Approved
0.7658	Intermediate Similarity	NPD3818	Discontinued
0.7647	Intermediate Similarity	NPD3882	Suspended
0.7634	Intermediate Similarity	NPD5536	Phase 2
0.7632	Intermediate Similarity	NPD2978	Approved
0.7632	Intermediate Similarity	NPD2977	Approved
0.7623	Intermediate Similarity	NPD1242	Phase 1
0.7612	Intermediate Similarity	NPD1091	Approved
0.7609	Intermediate Similarity	NPD4908	Phase 1
0.758	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD1548	Phase 1
0.7569	Intermediate Similarity	NPD3540	Phase 1
0.7559	Intermediate Similarity	NPD3022	Approved
0.7559	Intermediate Similarity	NPD3021	Approved
0.7518	Intermediate Similarity	NPD1558	Phase 1
0.7516	Intermediate Similarity	NPD2801	Approved
0.75	Intermediate Similarity	NPD7054	Approved
0.75	Intermediate Similarity	NPD3539	Phase 1
0.75	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD1610	Phase 2
0.7453	Intermediate Similarity	NPD7472	Approved
0.7453	Intermediate Similarity	NPD7074	Phase 3
0.7451	Intermediate Similarity	NPD1934	Approved
0.7394	Intermediate Similarity	NPD3620	Phase 2
0.7394	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD4675	Approved
0.732	Intermediate Similarity	NPD4678	Approved
0.7305	Intermediate Similarity	NPD4625	Phase 3
0.7301	Intermediate Similarity	NPD6797	Phase 2
0.729	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD1511	Approved
0.7261	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD7251	Discontinued
0.7254	Intermediate Similarity	NPD3144	Approved
0.7254	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD3145	Approved
0.7248	Intermediate Similarity	NPD2219	Phase 1
0.7248	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD4749	Approved
0.723	Intermediate Similarity	NPD6674	Discontinued
0.723	Intermediate Similarity	NPD3060	Approved
0.723	Intermediate Similarity	NPD4237	Approved
0.723	Intermediate Similarity	NPD4236	Phase 3
0.7226	Intermediate Similarity	NPD422	Phase 1
0.7222	Intermediate Similarity	NPD230	Phase 1
0.7213	Intermediate Similarity	NPD9296	Approved
0.7212	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD7808	Phase 3
0.7203	Intermediate Similarity	NPD2674	Phase 3
0.72	Intermediate Similarity	NPD7124	Phase 2
0.72	Intermediate Similarity	NPD5058	Phase 3
0.7197	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD1512	Approved
0.7163	Intermediate Similarity	NPD2861	Phase 2
0.7163	Intermediate Similarity	NPD9494	Approved
0.7153	Intermediate Similarity	NPD4060	Phase 1
0.7152	Intermediate Similarity	NPD7240	Approved
0.7152	Intermediate Similarity	NPD5297	Approved
0.7143	Intermediate Similarity	NPD4005	Discontinued
0.7134	Intermediate Similarity	NPD3817	Phase 2
0.7122	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6166	Phase 2
0.7095	Intermediate Similarity	NPD1375	Discontinued
0.7092	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD6232	Discontinued
0.7077	Intermediate Similarity	NPD2684	Approved
0.7055	Intermediate Similarity	NPD2492	Phase 1
0.7048	Intermediate Similarity	NPD7685	Pre-registration
0.7048	Intermediate Similarity	NPD6559	Discontinued
0.7044	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD5604	Discontinued
0.7032	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6190	Approved
0.7014	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7008	Intermediate Similarity	NPD846	Approved
0.7008	Intermediate Similarity	NPD940	Approved
0.7007	Intermediate Similarity	NPD6111	Discontinued
0.6993	Remote Similarity	NPD4123	Phase 3
0.6992	Remote Similarity	NPD7843	Approved
0.6987	Remote Similarity	NPD7028	Phase 2
0.6982	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6966	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6963	Remote Similarity	NPD7157	Approved
0.6962	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD7473	Discontinued
0.695	Remote Similarity	NPD2922	Phase 1
0.6948	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD7095	Approved
0.6935	Remote Similarity	NPD2933	Approved
0.6935	Remote Similarity	NPD2934	Approved
0.6923	Remote Similarity	NPD968	Approved
0.6918	Remote Similarity	NPD1240	Approved
0.6908	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD5109	Approved
0.6897	Remote Similarity	NPD5111	Phase 2
0.6897	Remote Similarity	NPD5110	Phase 2
0.6894	Remote Similarity	NPD4750	Phase 3
0.688	Remote Similarity	NPD2860	Approved
0.688	Remote Similarity	NPD2859	Approved
0.6875	Remote Similarity	NPD291	Approved
0.6875	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.687	Remote Similarity	NPD290	Approved
0.687	Remote Similarity	NPD1358	Approved
0.6863	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD1465	Phase 2
0.6853	Remote Similarity	NPD6584	Phase 3
0.685	Remote Similarity	NPD3020	Approved
0.6849	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD5588	Approved
0.6846	Remote Similarity	NPD1510	Phase 2
0.6846	Remote Similarity	NPD4108	Discontinued
0.6842	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD4110	Phase 3
0.6838	Remote Similarity	NPD709	Approved
0.6838	Remote Similarity	NPD6671	Approved
0.6836	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD5125	Phase 3
0.6835	Remote Similarity	NPD5126	Approved
0.6832	Remote Similarity	NPD4055	Discovery
0.6824	Remote Similarity	NPD1607	Approved
0.6821	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD6799	Approved
0.6815	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6803	Remote Similarity	NPD943	Approved
0.68	Remote Similarity	NPD2935	Discontinued
0.68	Remote Similarity	NPD3454	Phase 3
0.6792	Remote Similarity	NPD3383	Approved
0.6792	Remote Similarity	NPD3384	Approved
0.6792	Remote Similarity	NPD3382	Approved
0.6786	Remote Similarity	NPD3847	Discontinued
0.6781	Remote Similarity	NPD5718	Phase 2
0.6779	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD4538	Approved
0.6779	Remote Similarity	NPD4536	Approved
0.6778	Remote Similarity	NPD7680	Approved
0.6776	Remote Similarity	NPD5177	Phase 3
0.6776	Remote Similarity	NPD4162	Approved
0.6776	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD1652	Phase 2
0.6774	Remote Similarity	NPD7447	Phase 1
0.6774	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6772	Remote Similarity	NPD4380	Phase 2
0.6768	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD556	Approved
0.6767	Remote Similarity	NPD5451	Approved
0.6766	Remote Similarity	NPD5844	Phase 1
0.6766	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD4340	Discontinued
0.6757	Remote Similarity	NPD6355	Discontinued
0.6757	Remote Similarity	NPD1933	Approved
0.6755	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD5494	Approved
0.6741	Remote Similarity	NPD5535	Approved
0.6735	Remote Similarity	NPD6233	Phase 2
0.6732	Remote Similarity	NPD4628	Phase 3
0.6732	Remote Similarity	NPD3892	Phase 2
0.6732	Remote Similarity	NPD3750	Approved
0.6732	Remote Similarity	NPD6331	Phase 2
0.6731	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD7075	Discontinued
0.6725	Remote Similarity	NPD8054	Approved
0.6725	Remote Similarity	NPD8053	Approved
0.6721	Remote Similarity	NPD9094	Approved
0.6716	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD4626	Approved
0.6714	Remote Similarity	NPD5846	Approved
0.6714	Remote Similarity	NPD6516	Phase 2
0.6713	Remote Similarity	NPD8651	Approved
0.6711	Remote Similarity	NPD1772	Clinical (unspecified phase)
0.671	Remote Similarity	NPD7212	Phase 2

Structure

NPC470633 OpenBabel07101719242D 23 25 0 0 0 0 0 0 0 0999 V2000 0.9889 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 1.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 2.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 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 21 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71459992
ChEMBL	CHEMBL2114966
ZINC

Physicochemical Properties

Molecular Weight:	316.09
ALogP:	-0.8591
MLogP:	2.67
XLogP:	2.339
# Rotatable Bonds:	8
Polar Surface Area:	77.38
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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