NPASS Natural Product

Natural Product: NPC291899

Natural Product ID:	NPC291899
Common Name:	6-(3,3-Dimethylallyl)Seselin
IUPAC Name:	8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-f]chromen-2-one
Synonyms:
Molecular Formula:	C19H20O3
Standard InCHIKey:	AHNJHIHTDFTTJW-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H20O3/c1-12(2)5-6-14-11-13-7-8-16(20)21-17(13)15-9-10-19(3,4)22-18(14)15/h5,7-11H,6H2,1-4H3
Canonical SMILES:	CC(=CCc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO2786	Clematis flammula	Species	Ranunculaceae	Eukaryota		UNPD*
NPO33003	murraya alata	Species	Rutaceae	Eukaryota	Leaves	PMID[25621853]
NPO7221	Korolkowia sewerzowi	NA	NA	NA		UNPD*
NPO5476	Hortia arborea	Species	Rutaceae	Eukaryota		UNPD*
NPO10647	Gentiana lactea	Species	Gentianaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	12400	nM	25621853

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 NPC291899 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	248
0.1-0.2	1305
0.2-0.3	2795
0.3-0.4	7949
0.4-0.5	5319
0.5-0.6	3190
0.6-0.7	7169
0.7-0.8	2550
0.8-0.85	174
0.85-0.9	118
0.9-0.95	65
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9661	High Similarity	NPC13007
0.9661	High Similarity	NPC257188
0.958	High Similarity	NPC50720
0.9508	High Similarity	NPC157212
0.95	High Similarity	NPC111347
0.95	High Similarity	NPC201667
0.95	High Similarity	NPC73413
0.9496	High Similarity	NPC96286
0.9496	High Similarity	NPC248429
0.9496	High Similarity	NPC150214
0.9417	High Similarity	NPC154176
0.9417	High Similarity	NPC173350
0.9417	High Similarity	NPC472518
0.9417	High Similarity	NPC109675
0.9417	High Similarity	NPC290605
0.9417	High Similarity	NPC273772
0.9417	High Similarity	NPC143725
0.9344	High Similarity	NPC471826
0.9344	High Similarity	NPC163248
0.9339	High Similarity	NPC27671
0.9268	High Similarity	NPC289316
0.9268	High Similarity	NPC243688
0.9262	High Similarity	NPC471827
0.9262	High Similarity	NPC232692
0.9262	High Similarity	NPC202594
0.9262	High Similarity	NPC471828
0.9206	High Similarity	NPC469956
0.9194	High Similarity	NPC185066
0.9194	High Similarity	NPC139595
0.9194	High Similarity	NPC472519
0.9194	High Similarity	NPC293642
0.9194	High Similarity	NPC60704
0.9167	High Similarity	NPC235190
0.9167	High Similarity	NPC180006
0.9134	High Similarity	NPC318400
0.9134	High Similarity	NPC469952
0.9134	High Similarity	NPC207002
0.9134	High Similarity	NPC167111
0.9134	High Similarity	NPC471910
0.9134	High Similarity	NPC469955
0.9134	High Similarity	NPC133956
0.9134	High Similarity	NPC296624
0.9106	High Similarity	NPC244495
0.9106	High Similarity	NPC93219
0.9098	High Similarity	NPC315807
0.9091	High Similarity	NPC144418
0.9076	High Similarity	NPC152306
0.9076	High Similarity	NPC96705
0.9076	High Similarity	NPC265547
0.9062	High Similarity	NPC164269
0.9062	High Similarity	NPC127888
0.9062	High Similarity	NPC18804
0.9062	High Similarity	NPC74655
0.9062	High Similarity	NPC260265
0.9062	High Similarity	NPC47163
0.9062	High Similarity	NPC166672
0.9062	High Similarity	NPC267412
0.9062	High Similarity	NPC100986
0.9062	High Similarity	NPC287182
0.9062	High Similarity	NPC84894
0.9062	High Similarity	NPC195343
0.9062	High Similarity	NPC198381
0.9062	High Similarity	NPC319859
0.9055	High Similarity	NPC14248
0.9055	High Similarity	NPC19157
0.9048	High Similarity	NPC32463
0.9048	High Similarity	NPC80170
0.9032	High Similarity	NPC188327
0.9032	High Similarity	NPC234109
0.9008	High Similarity	NPC163200
0.9	High Similarity	NPC298796
0.9	High Similarity	NPC281356
0.8992	High Similarity	NPC86892
0.8992	High Similarity	NPC281241
0.8992	High Similarity	NPC471909
0.8992	High Similarity	NPC472424
0.8992	High Similarity	NPC471625
0.8984	High Similarity	NPC7526
0.8984	High Similarity	NPC222036
0.8976	High Similarity	NPC66430
0.8976	High Similarity	NPC37009
0.8968	High Similarity	NPC168710
0.8923	High Similarity	NPC476455
0.8923	High Similarity	NPC128529
0.8923	High Similarity	NPC283019
0.8923	High Similarity	NPC471630
0.8923	High Similarity	NPC160727
0.8923	High Similarity	NPC55615
0.8923	High Similarity	NPC177281
0.8923	High Similarity	NPC149320
0.8915	High Similarity	NPC55149
0.8915	High Similarity	NPC307412
0.8915	High Similarity	NPC131950
0.8908	High Similarity	NPC128633
0.8906	High Similarity	NPC123954
0.8889	High Similarity	NPC199204
0.8846	High Similarity	NPC469675
0.8837	High Similarity	NPC205797
0.8837	High Similarity	NPC83535
0.8837	High Similarity	NPC141822
0.8837	High Similarity	NPC241165
0.8837	High Similarity	NPC1220
0.8837	High Similarity	NPC291551
0.8837	High Similarity	NPC31849
0.8837	High Similarity	NPC142563
0.8833	High Similarity	NPC263754
0.8833	High Similarity	NPC183154
0.8788	High Similarity	NPC47040
0.8788	High Similarity	NPC278600
0.8788	High Similarity	NPC279573
0.8788	High Similarity	NPC35501
0.8788	High Similarity	NPC37428
0.8788	High Similarity	NPC144512
0.8788	High Similarity	NPC137262
0.8788	High Similarity	NPC211110
0.878	High Similarity	NPC52247
0.8779	High Similarity	NPC283331
0.8769	High Similarity	NPC213173
0.8769	High Similarity	NPC62366
0.8769	High Similarity	NPC180716
0.8769	High Similarity	NPC224475
0.875	High Similarity	NPC113098
0.8722	High Similarity	NPC71903
0.8722	High Similarity	NPC312881
0.8712	High Similarity	NPC153818
0.8712	High Similarity	NPC155963
0.8712	High Similarity	NPC232246
0.8702	High Similarity	NPC472525
0.8692	High Similarity	NPC472524
0.8692	High Similarity	NPC54503
0.8692	High Similarity	NPC55147
0.8682	High Similarity	NPC267336
0.8682	High Similarity	NPC272650
0.8682	High Similarity	NPC29734
0.8661	High Similarity	NPC121740
0.8661	High Similarity	NPC258567
0.8661	High Similarity	NPC224774
0.8657	High Similarity	NPC152771
0.8657	High Similarity	NPC170812
0.8657	High Similarity	NPC195357
0.8657	High Similarity	NPC287286
0.8651	High Similarity	NPC168259
0.8647	High Similarity	NPC270256
0.8647	High Similarity	NPC151946
0.8647	High Similarity	NPC38153
0.8636	High Similarity	NPC188380
0.8636	High Similarity	NPC167517
0.8636	High Similarity	NPC26954
0.8636	High Similarity	NPC224543
0.8636	High Similarity	NPC78746
0.8636	High Similarity	NPC38099
0.8636	High Similarity	NPC104796
0.8629	High Similarity	NPC187868
0.8626	High Similarity	NPC147030
0.8626	High Similarity	NPC326600
0.8626	High Similarity	NPC98179
0.8626	High Similarity	NPC50896
0.8626	High Similarity	NPC204353
0.8626	High Similarity	NPC253574
0.8618	High Similarity	NPC247553
0.8615	High Similarity	NPC175159
0.8615	High Similarity	NPC194277
0.8594	High Similarity	NPC469453
0.8583	High Similarity	NPC101894
0.8571	High Similarity	NPC14697
0.8571	High Similarity	NPC281014
0.8571	High Similarity	NPC184861
0.8571	High Similarity	NPC306365
0.8571	High Similarity	NPC225106
0.8571	High Similarity	NPC212124
0.8571	High Similarity	NPC294456
0.8561	High Similarity	NPC61499
0.8561	High Similarity	NPC33986
0.8561	High Similarity	NPC229128
0.855	High Similarity	NPC469449
0.855	High Similarity	NPC163557
0.855	High Similarity	NPC472522
0.855	High Similarity	NPC469965
0.8548	High Similarity	NPC302107
0.8548	High Similarity	NPC319378
0.8538	High Similarity	NPC472517
0.8529	High Similarity	NPC183646
0.8529	High Similarity	NPC119640
0.8527	High Similarity	NPC474289
0.8519	High Similarity	NPC183642
0.8519	High Similarity	NPC310370
0.8519	High Similarity	NPC472523
0.8516	High Similarity	NPC37512
0.8507	High Similarity	NPC253616
0.8507	High Similarity	NPC307883
0.8467	Intermediate Similarity	NPC471824
0.8467	Intermediate Similarity	NPC476457
0.8462	Intermediate Similarity	NPC19242
0.8433	Intermediate Similarity	NPC268081
0.8433	Intermediate Similarity	NPC131198
0.8433	Intermediate Similarity	NPC471069
0.8433	Intermediate Similarity	NPC471068
0.8409	Intermediate Similarity	NPC2363
0.8406	Intermediate Similarity	NPC469701
0.8406	Intermediate Similarity	NPC295696

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC291899 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	268
0.1-0.2	1016
0.2-0.3	1320
0.3-0.4	2761
0.4-0.5	1978
0.5-0.6	1199
0.6-0.7	500
0.7-0.8	111
0.8-0.85	5
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8837	High Similarity	NPD5123	Clinical (unspecified phase)
0.8837	High Similarity	NPD5124	Phase 1
0.878	High Similarity	NPD422	Phase 1
0.8308	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD1296	Phase 2
0.8136	Intermediate Similarity	NPD9697	Approved
0.8115	Intermediate Similarity	NPD5535	Approved
0.8088	Intermediate Similarity	NPD3748	Approved
0.7986	Intermediate Similarity	NPD1243	Approved
0.7939	Intermediate Similarity	NPD2797	Approved
0.791	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD2796	Approved
0.7874	Intermediate Similarity	NPD1548	Phase 1
0.7863	Intermediate Similarity	NPD3225	Approved
0.7857	Intermediate Similarity	NPD1652	Phase 2
0.7832	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD5691	Approved
0.7803	Intermediate Similarity	NPD3267	Approved
0.7803	Intermediate Similarity	NPD3266	Approved
0.7801	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7801	Intermediate Similarity	NPD3750	Approved
0.7778	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7769	Intermediate Similarity	NPD3134	Approved
0.7704	Intermediate Similarity	NPD4625	Phase 3
0.7692	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD4307	Phase 2
0.7652	Intermediate Similarity	NPD4749	Approved
0.7647	Intermediate Similarity	NPD3268	Approved
0.7635	Intermediate Similarity	NPD7411	Suspended
0.7634	Intermediate Similarity	NPD1610	Phase 2
0.763	Intermediate Similarity	NPD4908	Phase 1
0.7615	Intermediate Similarity	NPD4626	Approved
0.7606	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7603	Intermediate Similarity	NPD920	Approved
0.7586	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD6801	Discontinued
0.7561	Intermediate Similarity	NPD1358	Approved
0.7533	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD7819	Suspended
0.7517	Intermediate Similarity	NPD6799	Approved
0.75	Intermediate Similarity	NPD6832	Phase 2
0.7447	Intermediate Similarity	NPD4308	Phase 3
0.7434	Intermediate Similarity	NPD7768	Phase 2
0.7397	Intermediate Similarity	NPD7837	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD2313	Discontinued
0.7386	Intermediate Similarity	NPD7075	Discontinued
0.7383	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD1611	Approved
0.7365	Intermediate Similarity	NPD5403	Approved
0.7347	Intermediate Similarity	NPD5401	Approved
0.7344	Intermediate Similarity	NPD1241	Discontinued
0.7333	Intermediate Similarity	NPD6599	Discontinued
0.7324	Intermediate Similarity	NPD7033	Discontinued
0.7324	Intermediate Similarity	NPD2799	Discontinued
0.7315	Intermediate Similarity	NPD1653	Approved
0.7313	Intermediate Similarity	NPD9717	Approved
0.7293	Intermediate Similarity	NPD3496	Discontinued
0.7292	Intermediate Similarity	NPD1549	Phase 2
0.7286	Intermediate Similarity	NPD1240	Approved
0.7285	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD7644	Approved
0.7246	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD4340	Discontinued
0.7226	Intermediate Similarity	NPD919	Approved
0.7222	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2684	Approved
0.7222	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7218	Intermediate Similarity	NPD17	Approved
0.7206	Intermediate Similarity	NPD8651	Approved
0.7203	Intermediate Similarity	NPD1510	Phase 2
0.7183	Intermediate Similarity	NPD1607	Approved
0.7181	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD4060	Phase 1
0.7161	Intermediate Similarity	NPD3749	Approved
0.7154	Intermediate Similarity	NPD940	Approved
0.7154	Intermediate Similarity	NPD846	Approved
0.7153	Intermediate Similarity	NPD6100	Approved
0.7153	Intermediate Similarity	NPD2935	Discontinued
0.7153	Intermediate Similarity	NPD6099	Approved
0.7153	Intermediate Similarity	NPD1203	Approved
0.7153	Intermediate Similarity	NPD1551	Phase 2
0.7143	Intermediate Similarity	NPD4288	Approved
0.7143	Intermediate Similarity	NPD3817	Phase 2
0.7143	Intermediate Similarity	NPD6798	Discontinued
0.7107	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4380	Phase 2
0.7101	Intermediate Similarity	NPD1019	Discontinued
0.7099	Intermediate Similarity	NPD6671	Approved
0.7095	Intermediate Similarity	NPD6667	Approved
0.7095	Intermediate Similarity	NPD6666	Approved
0.7092	Intermediate Similarity	NPD8032	Phase 2
0.709	Intermediate Similarity	NPD1778	Approved
0.7081	Intermediate Similarity	NPD5844	Phase 1
0.7078	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD7466	Approved
0.7075	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD7095	Approved
0.7068	Intermediate Similarity	NPD1894	Discontinued
0.7067	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1608	Approved
0.7055	Intermediate Similarity	NPD2424	Discontinued
0.7042	Intermediate Similarity	NPD1613	Approved
0.7042	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD4140	Approved
0.7032	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD5402	Approved
0.7031	Intermediate Similarity	NPD5451	Approved
0.702	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD2200	Suspended
0.7014	Intermediate Similarity	NPD7097	Phase 1
0.7007	Intermediate Similarity	NPD2800	Approved
0.7	Intermediate Similarity	NPD2533	Approved
0.7	Intermediate Similarity	NPD2534	Approved
0.7	Intermediate Similarity	NPD2532	Approved
0.7	Intermediate Similarity	NPD7843	Approved
0.6993	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD6585	Discontinued
0.6993	Remote Similarity	NPD1933	Approved
0.6987	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD2346	Discontinued
0.6986	Remote Similarity	NPD6005	Phase 3
0.6986	Remote Similarity	NPD6002	Phase 3
0.6986	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD6004	Phase 3
0.6985	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD2798	Approved
0.6978	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.697	Remote Similarity	NPD6387	Discontinued
0.6962	Remote Similarity	NPD5494	Approved
0.6959	Remote Similarity	NPD4628	Phase 3
0.6954	Remote Similarity	NPD5049	Phase 3
0.6943	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD1511	Approved
0.6933	Remote Similarity	NPD7212	Phase 2
0.6933	Remote Similarity	NPD7213	Phase 3
0.6929	Remote Similarity	NPD2861	Phase 2
0.6929	Remote Similarity	NPD3018	Phase 2
0.6928	Remote Similarity	NPD3226	Approved
0.6923	Remote Similarity	NPD1137	Approved
0.6923	Remote Similarity	NPD1139	Approved
0.6918	Remote Similarity	NPD4477	Approved
0.6918	Remote Similarity	NPD4476	Approved
0.6912	Remote Similarity	NPD3847	Discontinued
0.6909	Remote Similarity	NPD7549	Discontinued
0.6889	Remote Similarity	NPD5585	Approved
0.6887	Remote Similarity	NPD7447	Phase 1
0.6875	Remote Similarity	NPD290	Approved
0.6875	Remote Similarity	NPD6355	Discontinued
0.6875	Remote Similarity	NPD7229	Phase 3
0.6871	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.687	Remote Similarity	NPD1138	Approved
0.6861	Remote Similarity	NPD1281	Approved
0.6861	Remote Similarity	NPD1091	Approved
0.6859	Remote Similarity	NPD2801	Approved
0.6857	Remote Similarity	NPD3691	Phase 2
0.6857	Remote Similarity	NPD3690	Phase 2
0.6853	Remote Similarity	NPD6233	Phase 2
0.6846	Remote Similarity	NPD7003	Approved
0.6842	Remote Similarity	NPD1512	Approved
0.6842	Remote Similarity	NPD7157	Approved
0.6842	Remote Similarity	NPD2557	Approved
0.6839	Remote Similarity	NPD5890	Approved
0.6839	Remote Similarity	NPD5889	Approved
0.6835	Remote Similarity	NPD6971	Discontinued
0.6835	Remote Similarity	NPD6696	Suspended
0.6831	Remote Similarity	NPD3027	Phase 3
0.6828	Remote Similarity	NPD6651	Approved
0.6818	Remote Similarity	NPD592	Approved
0.6818	Remote Similarity	NPD594	Approved
0.6815	Remote Similarity	NPD6580	Approved
0.6815	Remote Similarity	NPD6581	Approved
0.6815	Remote Similarity	NPD9545	Approved
0.6812	Remote Similarity	NPD3972	Approved
0.6812	Remote Similarity	NPD2981	Phase 2
0.6809	Remote Similarity	NPD2237	Approved
0.6803	Remote Similarity	NPD2862	Discontinued
0.6795	Remote Similarity	NPD1934	Approved
0.6791	Remote Similarity	NPD3596	Phase 2
0.679	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD5953	Discontinued
0.6786	Remote Similarity	NPD987	Approved
0.6783	Remote Similarity	NPD3764	Approved
0.6783	Remote Similarity	NPD411	Approved
0.6779	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6776	Remote Similarity	NPD2335	Discontinued
0.677	Remote Similarity	NPD6232	Discontinued
0.6768	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7286	Phase 2
0.6765	Remote Similarity	NPD6830	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD1651	Approved
0.6763	Remote Similarity	NPD5327	Phase 3
0.6763	Remote Similarity	NPD2983	Phase 2
0.6763	Remote Similarity	NPD2982	Phase 2
0.6761	Remote Similarity	NPD2614	Approved
0.6759	Remote Similarity	NPD4618	Approved

Structure

CID291899 OpenBabel06191716102D 22 24 0 0 0 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.5000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 -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 2.5000 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 1.7321 0.0000 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 -3.5000 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 0.8660 -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 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 12 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44556806
ChEMBL	CHEMBL3426665
ZINC

Physicochemical Properties

Molecular Weight:	296.14
ALogP:	3.0552
MLogP:	3.22
XLogP:	4.402
# Rotatable Bonds:	6
Polar Surface Area:	35.53
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	22

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