NPASS Natural Product

Natural Product: NPC272650

Natural Product ID:	NPC272650
Common Name:	7-[(2E,6E)-10,11-Dihydroxy-3,7,11-Trimethyldodeca-2,6-Dienoxy]Chromen-2-One
IUPAC Name:	7-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]chromen-2-one
Synonyms:
Molecular Formula:	C24H32O5
Standard InCHIKey:	SOTUFGKJQVSOCT-ZCSZAFQUSA-N
Standard InCHI:	InChI=1S/C24H32O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,22,25,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+
Canonical SMILES:	C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC/C=C(/CCC(C(O)(C)C)O)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
NPO2392	Hansenia weberbaueriana	Species	Apiaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5372	Individual Protein	Squalene-hopene cyclase	Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)	IC50	=	65000	nM	15050630

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 NPC272650 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	196
0.1-0.2	940
0.2-0.3	2250
0.3-0.4	5425
0.4-0.5	7908
0.5-0.6	3036
0.6-0.7	5054
0.7-0.8	5618
0.8-0.85	260
0.85-0.9	147
0.9-0.95	47
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC267336
0.9919	High Similarity	NPC113098
0.984	High Similarity	NPC29734
0.9685	High Similarity	NPC469449
0.96	High Similarity	NPC469453
0.952	High Similarity	NPC121740
0.952	High Similarity	NPC258567
0.952	High Similarity	NPC224774
0.9457	High Similarity	NPC180716
0.9457	High Similarity	NPC213173
0.9457	High Similarity	NPC62366
0.9457	High Similarity	NPC224475
0.9389	High Similarity	NPC471069
0.9389	High Similarity	NPC471068
0.9389	High Similarity	NPC155963
0.9385	High Similarity	NPC472525
0.9318	High Similarity	NPC151946
0.9318	High Similarity	NPC471071
0.9318	High Similarity	NPC471072
0.9318	High Similarity	NPC471070
0.9313	High Similarity	NPC26954
0.9313	High Similarity	NPC38099
0.9308	High Similarity	NPC204353
0.9308	High Similarity	NPC50896
0.9308	High Similarity	NPC326600
0.9248	High Similarity	NPC312881
0.9242	High Similarity	NPC153818
0.9242	High Similarity	NPC232246
0.9231	High Similarity	NPC31849
0.9231	High Similarity	NPC2363
0.9179	High Similarity	NPC287286
0.9179	High Similarity	NPC195357
0.9179	High Similarity	NPC152771
0.9173	High Similarity	NPC279573
0.9167	High Similarity	NPC224543
0.9167	High Similarity	NPC188380
0.9167	High Similarity	NPC78746
0.916	High Similarity	NPC98179
0.916	High Similarity	NPC253574
0.9141	High Similarity	NPC185066
0.9113	High Similarity	NPC163200
0.9113	High Similarity	NPC180006
0.9113	High Similarity	NPC235190
0.9098	High Similarity	NPC225106
0.9098	High Similarity	NPC294456
0.9098	High Similarity	NPC184861
0.9098	High Similarity	NPC281014
0.9098	High Similarity	NPC212124
0.9091	High Similarity	NPC33986
0.9048	High Similarity	NPC109675
0.9048	High Similarity	NPC273772
0.9037	High Similarity	NPC300611
0.903	High Similarity	NPC211110
0.9008	High Similarity	NPC194277
0.9008	High Similarity	NPC14248
0.8978	High Similarity	NPC471824
0.8976	High Similarity	NPC73413
0.8976	High Similarity	NPC201667
0.8976	High Similarity	NPC27671
0.8955	High Similarity	NPC131198
0.8952	High Similarity	NPC281356
0.8952	High Similarity	NPC298796
0.8939	High Similarity	NPC7526
0.8939	High Similarity	NPC471910
0.8939	High Similarity	NPC207002
0.8939	High Similarity	NPC222036
0.8939	High Similarity	NPC296624
0.8939	High Similarity	NPC167111
0.8939	High Similarity	NPC318400
0.8939	High Similarity	NPC133956
0.8923	High Similarity	NPC168710
0.8915	High Similarity	NPC243688
0.8913	High Similarity	NPC85624
0.8913	High Similarity	NPC469701
0.8898	High Similarity	NPC472518
0.8897	High Similarity	NPC476442
0.8897	High Similarity	NPC215512
0.8881	High Similarity	NPC103409
0.8872	High Similarity	NPC319859
0.8872	High Similarity	NPC164269
0.8872	High Similarity	NPC74655
0.8872	High Similarity	NPC260265
0.8872	High Similarity	NPC47163
0.8872	High Similarity	NPC55149
0.8872	High Similarity	NPC307412
0.8872	High Similarity	NPC267412
0.8872	High Similarity	NPC166672
0.8872	High Similarity	NPC195343
0.8872	High Similarity	NPC127888
0.8872	High Similarity	NPC84894
0.8872	High Similarity	NPC100986
0.8872	High Similarity	NPC287182
0.8872	High Similarity	NPC18804
0.8872	High Similarity	NPC198381
0.8871	High Similarity	NPC265547
0.8871	High Similarity	NPC152306
0.8855	High Similarity	NPC80170
0.8849	High Similarity	NPC205361
0.8846	High Similarity	NPC472519
0.8819	High Similarity	NPC96286
0.8819	High Similarity	NPC248429
0.881	High Similarity	NPC302107
0.8806	High Similarity	NPC86892
0.8806	High Similarity	NPC471909
0.8806	High Similarity	NPC471625
0.8806	High Similarity	NPC469675
0.8806	High Similarity	NPC472424
0.8806	High Similarity	NPC281241
0.8797	High Similarity	NPC141822
0.8797	High Similarity	NPC1220
0.8797	High Similarity	NPC291551
0.8797	High Similarity	NPC241165
0.8797	High Similarity	NPC142563
0.8797	High Similarity	NPC163557
0.8797	High Similarity	NPC205797
0.8788	High Similarity	NPC250727
0.8786	High Similarity	NPC87950
0.8786	High Similarity	NPC471764
0.8786	High Similarity	NPC296377
0.8779	High Similarity	NPC474289
0.8768	High Similarity	NPC138212
0.876	High Similarity	NPC471828
0.876	High Similarity	NPC93219
0.876	High Similarity	NPC232692
0.876	High Similarity	NPC244495
0.876	High Similarity	NPC202594
0.876	High Similarity	NPC471827
0.8759	High Similarity	NPC138149
0.875	High Similarity	NPC154176
0.875	High Similarity	NPC43500
0.875	High Similarity	NPC144512
0.875	High Similarity	NPC50720
0.875	High Similarity	NPC290605
0.875	High Similarity	NPC173350
0.875	High Similarity	NPC37428
0.875	High Similarity	NPC164148
0.875	High Similarity	NPC137262
0.875	High Similarity	NPC278600
0.875	High Similarity	NPC47040
0.875	High Similarity	NPC315807
0.875	High Similarity	NPC35501
0.8741	High Similarity	NPC283019
0.8741	High Similarity	NPC128529
0.8741	High Similarity	NPC283331
0.8741	High Similarity	NPC177281
0.8741	High Similarity	NPC149320
0.8741	High Similarity	NPC160727
0.8741	High Similarity	NPC55615
0.8741	High Similarity	NPC476455
0.8741	High Similarity	NPC471630
0.874	High Similarity	NPC52247
0.874	High Similarity	NPC144418
0.874	High Similarity	NPC187868
0.873	High Similarity	NPC247553
0.8723	High Similarity	NPC169510
0.872	High Similarity	NPC96705
0.8712	High Similarity	NPC32463
0.8712	High Similarity	NPC19242
0.871	High Similarity	NPC128633
0.8705	High Similarity	NPC471763
0.8702	High Similarity	NPC199204
0.8696	High Similarity	NPC93640
0.8696	High Similarity	NPC20631
0.8692	High Similarity	NPC234109
0.8692	High Similarity	NPC188327
0.8692	High Similarity	NPC471826
0.8682	High Similarity	NPC291899
0.8672	High Similarity	NPC257188
0.8672	High Similarity	NPC13007
0.8672	High Similarity	NPC150214
0.8657	High Similarity	NPC469965
0.8643	High Similarity	NPC226722
0.8623	High Similarity	NPC279851
0.8623	High Similarity	NPC472520
0.8615	High Similarity	NPC168259
0.8593	High Similarity	NPC92830
0.8593	High Similarity	NPC131950
0.8583	High Similarity	NPC193193
0.8583	High Similarity	NPC31314
0.8582	High Similarity	NPC469956
0.8571	High Similarity	NPC474491
0.8561	High Similarity	NPC139595
0.8561	High Similarity	NPC157212
0.8561	High Similarity	NPC293642
0.8561	High Similarity	NPC219923
0.8561	High Similarity	NPC60704
0.855	High Similarity	NPC101894
0.854	High Similarity	NPC474886
0.854	High Similarity	NPC14697
0.854	High Similarity	NPC306365
0.8538	High Similarity	NPC111347
0.8529	High Similarity	NPC61499
0.8521	High Similarity	NPC15577
0.8521	High Similarity	NPC476347
0.8519	High Similarity	NPC469952
0.8519	High Similarity	NPC233018
0.8519	High Similarity	NPC241341
0.8519	High Similarity	NPC36437
0.8519	High Similarity	NPC469955
0.8516	High Similarity	NPC319378

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC272650 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	199
0.1-0.2	776
0.2-0.3	1641
0.3-0.4	2549
0.4-0.5	1993
0.5-0.6	1192
0.6-0.7	619
0.7-0.8	182
0.8-0.85	6
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8797	High Similarity	NPD5124	Phase 1
0.8797	High Similarity	NPD5123	Clinical (unspecified phase)
0.874	High Similarity	NPD422	Phase 1
0.8623	High Similarity	NPD1652	Phase 2
0.8433	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8151	Intermediate Similarity	NPD1653	Approved
0.8015	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1548	Phase 1
0.8	Intermediate Similarity	NPD6799	Approved
0.7933	Intermediate Similarity	NPD6801	Discontinued
0.7899	Intermediate Similarity	NPD1296	Phase 2
0.7895	Intermediate Similarity	NPD1091	Approved
0.7883	Intermediate Similarity	NPD4908	Phase 1
0.7852	Intermediate Similarity	NPD3225	Approved
0.7843	Intermediate Similarity	NPD7075	Discontinued
0.784	Intermediate Similarity	NPD290	Approved
0.784	Intermediate Similarity	NPD1358	Approved
0.7838	Intermediate Similarity	NPD5403	Approved
0.7823	Intermediate Similarity	NPD5401	Approved
0.7823	Intermediate Similarity	NPD9697	Approved
0.7817	Intermediate Similarity	NPD7033	Discontinued
0.7812	Intermediate Similarity	NPD7843	Approved
0.78	Intermediate Similarity	NPD6599	Discontinued
0.7794	Intermediate Similarity	NPD2797	Approved
0.7793	Intermediate Similarity	NPD3750	Approved
0.7793	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD4628	Phase 3
0.7786	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD1613	Approved
0.7778	Intermediate Similarity	NPD2684	Approved
0.777	Intermediate Similarity	NPD6798	Discontinued
0.777	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7762	Intermediate Similarity	NPD2796	Approved
0.7761	Intermediate Similarity	NPD1610	Phase 2
0.776	Intermediate Similarity	NPD3134	Approved
0.773	Intermediate Similarity	NPD6355	Discontinued
0.7698	Intermediate Similarity	NPD3027	Phase 3
0.7692	Intermediate Similarity	NPD3748	Approved
0.7674	Intermediate Similarity	NPD5535	Approved
0.7655	Intermediate Similarity	NPD1549	Phase 2
0.7655	Intermediate Similarity	NPD2424	Discontinued
0.7647	Intermediate Similarity	NPD7819	Suspended
0.7643	Intermediate Similarity	NPD3268	Approved
0.7643	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD1551	Phase 2
0.7634	Intermediate Similarity	NPD7157	Approved
0.7632	Intermediate Similarity	NPD7411	Suspended
0.7626	Intermediate Similarity	NPD6832	Phase 2
0.7613	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD4340	Discontinued
0.7603	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7591	Intermediate Similarity	NPD8651	Approved
0.7586	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD5763	Approved
0.7586	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD5762	Approved
0.7574	Intermediate Similarity	NPD9717	Approved
0.7566	Intermediate Similarity	NPD4380	Phase 2
0.7556	Intermediate Similarity	NPD3496	Discontinued
0.7551	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD7768	Phase 2
0.7535	Intermediate Similarity	NPD4060	Phase 1
0.7533	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD4749	Approved
0.7516	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7097	Phase 1
0.75	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD5402	Approved
0.7484	Intermediate Similarity	NPD3817	Phase 2
0.7481	Intermediate Similarity	NPD1778	Approved
0.7467	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD6233	Phase 2
0.7448	Intermediate Similarity	NPD4308	Phase 3
0.7448	Intermediate Similarity	NPD1510	Phase 2
0.7447	Intermediate Similarity	NPD7095	Approved
0.7429	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD1240	Approved
0.741	Intermediate Similarity	NPD3267	Approved
0.741	Intermediate Similarity	NPD1203	Approved
0.741	Intermediate Similarity	NPD3266	Approved
0.7407	Intermediate Similarity	NPD5844	Phase 1
0.7407	Intermediate Similarity	NPD5691	Approved
0.7368	Intermediate Similarity	NPD920	Approved
0.7365	Intermediate Similarity	NPD1243	Approved
0.7357	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD1934	Approved
0.7353	Intermediate Similarity	NPD4626	Approved
0.7343	Intermediate Similarity	NPD4062	Phase 3
0.7333	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6667	Approved
0.7333	Intermediate Similarity	NPD6666	Approved
0.7324	Intermediate Similarity	NPD4625	Phase 3
0.731	Intermediate Similarity	NPD1607	Approved
0.7301	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD4307	Phase 2
0.7292	Intermediate Similarity	NPD4140	Approved
0.7285	Intermediate Similarity	NPD7213	Phase 3
0.7285	Intermediate Similarity	NPD7212	Phase 2
0.7273	Intermediate Similarity	NPD1048	Approved
0.7261	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD7199	Phase 2
0.7248	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD230	Phase 1
0.7239	Intermediate Similarity	NPD3818	Discontinued
0.7239	Intermediate Similarity	NPD6671	Approved
0.7237	Intermediate Similarity	NPD7447	Phase 1
0.7237	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD1019	Discontinued
0.723	Intermediate Similarity	NPD7266	Discontinued
0.723	Intermediate Similarity	NPD6002	Phase 3
0.723	Intermediate Similarity	NPD6004	Phase 3
0.723	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD6005	Phase 3
0.723	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD7549	Discontinued
0.7218	Intermediate Similarity	NPD1241	Discontinued
0.7215	Intermediate Similarity	NPD3882	Suspended
0.7211	Intermediate Similarity	NPD2799	Discontinued
0.7206	Intermediate Similarity	NPD9545	Approved
0.7206	Intermediate Similarity	NPD1894	Discontinued
0.7197	Intermediate Similarity	NPD8455	Phase 2
0.7197	Intermediate Similarity	NPD2801	Approved
0.7195	Intermediate Similarity	NPD7054	Approved
0.7192	Intermediate Similarity	NPD6653	Approved
0.7183	Intermediate Similarity	NPD3018	Phase 2
0.7183	Intermediate Similarity	NPD2861	Phase 2
0.7174	Intermediate Similarity	NPD3847	Discontinued
0.7171	Intermediate Similarity	NPD1511	Approved
0.717	Intermediate Similarity	NPD3749	Approved
0.7169	Intermediate Similarity	NPD6559	Discontinued
0.7165	Intermediate Similarity	NPD846	Approved
0.7165	Intermediate Similarity	NPD940	Approved
0.7163	Intermediate Similarity	NPD6362	Approved
0.7162	Intermediate Similarity	NPD6099	Approved
0.7162	Intermediate Similarity	NPD6100	Approved
0.7162	Intermediate Similarity	NPD2935	Discontinued
0.7152	Intermediate Similarity	NPD7074	Phase 3
0.7152	Intermediate Similarity	NPD2415	Discontinued
0.7152	Intermediate Similarity	NPD7472	Approved
0.7143	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4538	Approved
0.7143	Intermediate Similarity	NPD3685	Discontinued
0.7143	Intermediate Similarity	NPD4536	Approved
0.7125	Intermediate Similarity	NPD919	Approved
0.7124	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD447	Suspended
0.7123	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD6166	Phase 2
0.7117	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD5058	Phase 3
0.7101	Intermediate Similarity	NPD6516	Phase 2
0.7101	Intermediate Similarity	NPD5846	Approved
0.7083	Intermediate Similarity	NPD3179	Approved
0.7083	Intermediate Similarity	NPD3180	Approved
0.7078	Intermediate Similarity	NPD1512	Approved
0.7071	Intermediate Similarity	NPD1608	Approved
0.7066	Intermediate Similarity	NPD7251	Discontinued
0.7059	Intermediate Similarity	NPD7837	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6032	Approved
0.7044	Intermediate Similarity	NPD4288	Approved
0.7042	Intermediate Similarity	NPD987	Approved
0.7039	Intermediate Similarity	NPD6190	Approved
0.7037	Intermediate Similarity	NPD8127	Discontinued
0.7034	Intermediate Similarity	NPD411	Approved
0.7034	Intermediate Similarity	NPD2313	Discontinued
0.7025	Intermediate Similarity	NPD37	Approved
0.7024	Intermediate Similarity	NPD7808	Phase 3
0.7024	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD2982	Phase 2
0.7021	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD2983	Phase 2
0.7015	Intermediate Similarity	NPD821	Approved
0.7013	Intermediate Similarity	NPD3536	Discontinued
0.7013	Intermediate Similarity	NPD2532	Approved
0.7013	Intermediate Similarity	NPD2533	Approved
0.7013	Intermediate Similarity	NPD2534	Approved
0.7007	Intermediate Similarity	NPD5735	Approved
0.7007	Intermediate Similarity	NPD1933	Approved
0.7006	Intermediate Similarity	NPD6797	Phase 2
0.7	Intermediate Similarity	NPD4966	Approved
0.7	Intermediate Similarity	NPD4965	Approved
0.7	Intermediate Similarity	NPD4967	Phase 2
0.6994	Remote Similarity	NPD7229	Phase 3
0.6993	Remote Similarity	NPD5647	Approved
0.6993	Remote Similarity	NPD3690	Phase 2
0.6993	Remote Similarity	NPD3691	Phase 2
0.6988	Remote Similarity	NPD7286	Phase 2
0.6981	Remote Similarity	NPD1465	Phase 2
0.698	Remote Similarity	NPD5588	Approved
0.698	Remote Similarity	NPD5960	Phase 3

Structure

CID272650 OpenBabel06191716082D 29 30 0 0 1 0 0 0 0 0999 V2000 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 6.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 -4.3301 4.5000 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 0.0000 -2.0000 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 -4.3301 5.5000 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 -3.4641 1.0000 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 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 -2.5981 -0.5000 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 -3.4641 6.0000 0.0000 C 0 0 3 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 -2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 17 1 0 0 0 0 2 18 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 17 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 19 21 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44386968
ChEMBL	CHEMBL178219
ZINC

Physicochemical Properties

Molecular Weight:	400.22
ALogP:	1.6714
MLogP:	3.55
XLogP:	4.547
# Rotatable Bonds:	16
Polar Surface Area:	75.99
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	29

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