NPASS Natural Product

Natural Product: NPC31849

Natural Product ID:	NPC31849
Common Name:	Omphamurin
IUPAC Name:	8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one
Synonyms:
Molecular Formula:	C16H18O5
Standard InCHIKey:	NUABNGXDPYIGQM-LBPRGKRZSA-N
Standard InCHI:	InChI=1S/C16H18O5/c1-9(2)12(17)7-11-14(20-4)8-13(19-3)10-5-6-15(18)21-16(10)11/h5-6,8,12,17H,1,7H2,2-4H3/t12-/m0/s1
Canonical SMILES:	COc1cc(OC)c2c(c1C[C@@H](C(=C)C)O)oc(=O)cc2
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
NPO33003	murraya alata	Species	Rutaceae	Eukaryota	Leaves			PMID[25621853]

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	18077425

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 NPC31849 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	197
0.1-0.2	946
0.2-0.3	2115
0.3-0.4	5009
0.4-0.5	8220
0.5-0.6	2884
0.6-0.7	4424
0.7-0.8	6099
0.8-0.85	712
0.85-0.9	159
0.9-0.95	105
0.95-1	19

Similarity Score	Similarity Level	Natural Product ID
0.9767	High Similarity	NPC38099
0.9767	High Similarity	NPC26954
0.9766	High Similarity	NPC204353
0.9766	High Similarity	NPC326600
0.9766	High Similarity	NPC50896
0.9764	High Similarity	NPC194277
0.9618	High Similarity	NPC151946
0.9618	High Similarity	NPC279573
0.9612	High Similarity	NPC224475
0.9612	High Similarity	NPC180716
0.9612	High Similarity	NPC213173
0.9612	High Similarity	NPC62366
0.9542	High Similarity	NPC155963
0.9538	High Similarity	NPC472525
0.9535	High Similarity	NPC163557
0.9528	High Similarity	NPC168710
0.9524	High Similarity	NPC224774
0.9524	High Similarity	NPC121740
0.9524	High Similarity	NPC258567
0.9474	High Similarity	NPC152771
0.9474	High Similarity	NPC195357
0.947	High Similarity	NPC211110
0.9449	High Similarity	NPC469453
0.9449	High Similarity	NPC185066
0.9398	High Similarity	NPC312881
0.9394	High Similarity	NPC153818
0.9394	High Similarity	NPC225106
0.9394	High Similarity	NPC281014
0.9394	High Similarity	NPC184861
0.9394	High Similarity	NPC232246
0.9394	High Similarity	NPC294456
0.9394	High Similarity	NPC212124
0.937	High Similarity	NPC243688
0.9328	High Similarity	NPC287286
0.9318	High Similarity	NPC188380
0.9318	High Similarity	NPC224543
0.9318	High Similarity	NPC78746
0.9302	High Similarity	NPC113098
0.9302	High Similarity	NPC80170
0.9297	High Similarity	NPC199204
0.9286	High Similarity	NPC201667
0.9286	High Similarity	NPC73413
0.9242	High Similarity	NPC33986
0.9237	High Similarity	NPC133956
0.9237	High Similarity	NPC318400
0.9237	High Similarity	NPC471910
0.9237	High Similarity	NPC207002
0.9237	High Similarity	NPC167111
0.9237	High Similarity	NPC296624
0.9231	High Similarity	NPC29734
0.9231	High Similarity	NPC272650
0.9231	High Similarity	NPC267336
0.9213	High Similarity	NPC471828
0.9213	High Similarity	NPC93219
0.9213	High Similarity	NPC471827
0.9213	High Similarity	NPC244495
0.9206	High Similarity	NPC472518
0.9206	High Similarity	NPC273772
0.9206	High Similarity	NPC109675
0.9197	High Similarity	NPC469701
0.9167	High Similarity	NPC267412
0.9167	High Similarity	NPC198381
0.9167	High Similarity	NPC18804
0.9167	High Similarity	NPC253574
0.9167	High Similarity	NPC98179
0.9167	High Similarity	NPC166672
0.9167	High Similarity	NPC260265
0.9167	High Similarity	NPC164269
0.9167	High Similarity	NPC55149
0.9167	High Similarity	NPC74655
0.9167	High Similarity	NPC287182
0.9167	High Similarity	NPC127888
0.9167	High Similarity	NPC195343
0.9167	High Similarity	NPC47163
0.9167	High Similarity	NPC319859
0.9167	High Similarity	NPC100986
0.9167	High Similarity	NPC84894
0.9167	High Similarity	NPC307412
0.916	High Similarity	NPC14248
0.9154	High Similarity	NPC32463
0.9147	High Similarity	NPC472519
0.9141	High Similarity	NPC188327
0.9141	High Similarity	NPC234109
0.9134	High Similarity	NPC27671
0.9127	High Similarity	NPC248429
0.9127	High Similarity	NPC96286
0.9124	High Similarity	NPC471824
0.9104	High Similarity	NPC131198
0.9098	High Similarity	NPC472424
0.9098	High Similarity	NPC471625
0.9098	High Similarity	NPC471909
0.9098	High Similarity	NPC281241
0.9098	High Similarity	NPC86892
0.9098	High Similarity	NPC469675
0.9091	High Similarity	NPC142563
0.9091	High Similarity	NPC205797
0.9091	High Similarity	NPC7526
0.9091	High Similarity	NPC469965
0.9091	High Similarity	NPC1220
0.9091	High Similarity	NPC291551
0.9091	High Similarity	NPC141822
0.9091	High Similarity	NPC2363
0.9091	High Similarity	NPC241165
0.9091	High Similarity	NPC222036
0.9084	High Similarity	NPC250727
0.9058	High Similarity	NPC85624
0.9051	High Similarity	NPC229916
0.9044	High Similarity	NPC138149
0.9037	High Similarity	NPC144512
0.9037	High Similarity	NPC278600
0.9037	High Similarity	NPC137262
0.9037	High Similarity	NPC47040
0.9037	High Similarity	NPC35501
0.9037	High Similarity	NPC37428
0.903	High Similarity	NPC149320
0.903	High Similarity	NPC55615
0.903	High Similarity	NPC177281
0.903	High Similarity	NPC160727
0.903	High Similarity	NPC471630
0.903	High Similarity	NPC283019
0.903	High Similarity	NPC476455
0.903	High Similarity	NPC128529
0.9023	High Similarity	NPC131950
0.9	High Similarity	NPC169510
0.8992	High Similarity	NPC471826
0.8986	High Similarity	NPC471763
0.8978	High Similarity	NPC93640
0.8978	High Similarity	NPC20631
0.8968	High Similarity	NPC235190
0.8968	High Similarity	NPC163200
0.8968	High Similarity	NPC180006
0.8947	High Similarity	NPC469449
0.8929	High Similarity	NPC296377
0.8929	High Similarity	NPC87950
0.8929	High Similarity	NPC471764
0.8921	High Similarity	NPC101255
0.8921	High Similarity	NPC475719
0.8921	High Similarity	NPC106126
0.8921	High Similarity	NPC108994
0.8921	High Similarity	NPC43716
0.8915	High Similarity	NPC202594
0.8915	High Similarity	NPC232692
0.8905	High Similarity	NPC183642
0.8905	High Similarity	NPC310370
0.8898	High Similarity	NPC144418
0.8898	High Similarity	NPC187868
0.8898	High Similarity	NPC52247
0.8897	High Similarity	NPC43500
0.8897	High Similarity	NPC164148
0.8889	High Similarity	NPC283331
0.8872	High Similarity	NPC19157
0.8855	High Similarity	NPC219923
0.8855	High Similarity	NPC274717
0.8837	High Similarity	NPC291899
0.8837	High Similarity	NPC111347
0.8824	High Similarity	NPC471069
0.8824	High Similarity	NPC471068
0.8819	High Similarity	NPC302107
0.8815	High Similarity	NPC61499
0.881	High Similarity	NPC281356
0.881	High Similarity	NPC298796
0.8797	High Similarity	NPC37009
0.8797	High Similarity	NPC66430
0.8788	High Similarity	NPC474289
0.8786	High Similarity	NPC295696
0.8786	High Similarity	NPC71739
0.8779	High Similarity	NPC473993
0.8769	High Similarity	NPC168259
0.8768	High Similarity	NPC472520
0.8768	High Similarity	NPC300611
0.8768	High Similarity	NPC279851
0.8768	High Similarity	NPC155552
0.876	High Similarity	NPC50720
0.876	High Similarity	NPC290605
0.876	High Similarity	NPC173350
0.876	High Similarity	NPC315807
0.876	High Similarity	NPC154176
0.8759	High Similarity	NPC471072
0.8759	High Similarity	NPC471071
0.8759	High Similarity	NPC471070
0.8741	High Similarity	NPC103116
0.874	High Similarity	NPC247553
0.8731	High Similarity	NPC469956
0.873	High Similarity	NPC152306
0.873	High Similarity	NPC96705
0.873	High Similarity	NPC265547
0.8723	High Similarity	NPC205361
0.8712	High Similarity	NPC139595
0.8712	High Similarity	NPC60704
0.8712	High Similarity	NPC293642
0.8702	High Similarity	NPC276212
0.8702	High Similarity	NPC101894
0.8696	High Similarity	NPC71903
0.8686	High Similarity	NPC306365
0.8686	High Similarity	NPC14697
0.8682	High Similarity	NPC257188
0.8682	High Similarity	NPC13007
0.8682	High Similarity	NPC150214
0.8667	High Similarity	NPC55147
0.8667	High Similarity	NPC83535

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC31849 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	204
0.1-0.2	784
0.2-0.3	1591
0.3-0.4	2417
0.4-0.5	2100
0.5-0.6	1176
0.6-0.7	666
0.7-0.8	207
0.8-0.85	12
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9091	High Similarity	NPD5123	Clinical (unspecified phase)
0.9091	High Similarity	NPD5124	Phase 1
0.8898	High Similarity	NPD422	Phase 1
0.85	High Similarity	NPD1652	Phase 2
0.8309	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8309	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8163	Intermediate Similarity	NPD1653	Approved
0.8162	Intermediate Similarity	NPD4908	Phase 1
0.8154	Intermediate Similarity	NPD1548	Phase 1
0.8082	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD6801	Discontinued
0.8056	Intermediate Similarity	NPD3750	Approved
0.8045	Intermediate Similarity	NPD1610	Phase 2
0.8029	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7411	Suspended
0.7986	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD7075	Discontinued
0.797	Intermediate Similarity	NPD3496	Discontinued
0.7941	Intermediate Similarity	NPD2797	Approved
0.7933	Intermediate Similarity	NPD4380	Phase 2
0.7931	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD1613	Approved
0.7929	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD1296	Phase 2
0.7908	Intermediate Similarity	NPD7768	Phase 2
0.7902	Intermediate Similarity	NPD2796	Approved
0.7895	Intermediate Similarity	NPD7819	Suspended
0.7895	Intermediate Similarity	NPD4626	Approved
0.7881	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7868	Intermediate Similarity	NPD3225	Approved
0.7862	Intermediate Similarity	NPD5844	Phase 1
0.7852	Intermediate Similarity	NPD920	Approved
0.7847	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7847	Intermediate Similarity	NPD6004	Phase 3
0.7847	Intermediate Similarity	NPD6005	Phase 3
0.7847	Intermediate Similarity	NPD6002	Phase 3
0.7847	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD3027	Phase 3
0.7832	Intermediate Similarity	NPD7033	Discontinued
0.7832	Intermediate Similarity	NPD3748	Approved
0.782	Intermediate Similarity	NPD5691	Approved
0.7808	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD4628	Phase 3
0.7801	Intermediate Similarity	NPD4060	Phase 1
0.7793	Intermediate Similarity	NPD2424	Discontinued
0.7793	Intermediate Similarity	NPD1549	Phase 2
0.7786	Intermediate Similarity	NPD3268	Approved
0.7786	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD1091	Approved
0.7778	Intermediate Similarity	NPD1551	Phase 2
0.7778	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD2935	Discontinued
0.777	Intermediate Similarity	NPD6799	Approved
0.7742	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD1243	Approved
0.7733	Intermediate Similarity	NPD5403	Approved
0.7724	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD4625	Phase 3
0.7708	Intermediate Similarity	NPD1510	Phase 2
0.7703	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD6666	Approved
0.7703	Intermediate Similarity	NPD6667	Approved
0.7698	Intermediate Similarity	NPD9697	Approved
0.7692	Intermediate Similarity	NPD5535	Approved
0.7677	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD4749	Approved
0.7643	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7638	Intermediate Similarity	NPD3134	Approved
0.7626	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD5402	Approved
0.7613	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD8651	Approved
0.76	Intermediate Similarity	NPD2532	Approved
0.76	Intermediate Similarity	NPD2534	Approved
0.76	Intermediate Similarity	NPD5401	Approved
0.76	Intermediate Similarity	NPD2533	Approved
0.7591	Intermediate Similarity	NPD9717	Approved
0.7586	Intermediate Similarity	NPD2799	Discontinued
0.7586	Intermediate Similarity	NPD4308	Phase 3
0.7582	Intermediate Similarity	NPD6599	Discontinued
0.7578	Intermediate Similarity	NPD1358	Approved
0.7571	Intermediate Similarity	NPD2861	Phase 2
0.7571	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD1240	Approved
0.7552	Intermediate Similarity	NPD4140	Approved
0.7535	Intermediate Similarity	NPD6798	Discontinued
0.7535	Intermediate Similarity	NPD2313	Discontinued
0.7531	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7519	Intermediate Similarity	NPD2684	Approved
0.7518	Intermediate Similarity	NPD6832	Phase 2
0.75	Intermediate Similarity	NPD6355	Discontinued
0.75	Intermediate Similarity	NPD3817	Phase 2
0.75	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4340	Discontinued
0.75	Intermediate Similarity	NPD6559	Discontinued
0.75	Intermediate Similarity	NPD1778	Approved
0.7484	Intermediate Similarity	NPD1934	Approved
0.7483	Intermediate Similarity	NPD5763	Approved
0.7483	Intermediate Similarity	NPD5762	Approved
0.7448	Intermediate Similarity	NPD1607	Approved
0.7442	Intermediate Similarity	NPD290	Approved
0.7434	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD3266	Approved
0.7429	Intermediate Similarity	NPD3267	Approved
0.7429	Intermediate Similarity	NPD1203	Approved
0.7424	Intermediate Similarity	NPD7843	Approved
0.7417	Intermediate Similarity	NPD7212	Phase 2
0.7417	Intermediate Similarity	NPD7213	Phase 3
0.7403	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD7097	Phase 1
0.7397	Intermediate Similarity	NPD4536	Approved
0.7397	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7397	Intermediate Similarity	NPD4538	Approved
0.7391	Intermediate Similarity	NPD1611	Approved
0.7388	Intermediate Similarity	NPD7157	Approved
0.7388	Intermediate Similarity	NPD6671	Approved
0.7383	Intermediate Similarity	NPD2800	Approved
0.7376	Intermediate Similarity	NPD3691	Phase 2
0.7376	Intermediate Similarity	NPD3690	Phase 2
0.7372	Intermediate Similarity	NPD37	Approved
0.7368	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7447	Phase 1
0.7362	Intermediate Similarity	NPD3818	Discontinued
0.7361	Intermediate Similarity	NPD6233	Phase 2
0.7358	Intermediate Similarity	NPD919	Approved
0.7349	Intermediate Similarity	NPD7549	Discontinued
0.7342	Intermediate Similarity	NPD4966	Approved
0.7342	Intermediate Similarity	NPD4967	Phase 2
0.7342	Intermediate Similarity	NPD4965	Approved
0.7333	Intermediate Similarity	NPD5953	Discontinued
0.7329	Intermediate Similarity	NPD7229	Phase 3
0.7325	Intermediate Similarity	NPD8455	Phase 2
0.7325	Intermediate Similarity	NPD2801	Approved
0.7323	Intermediate Similarity	NPD940	Approved
0.7323	Intermediate Similarity	NPD846	Approved
0.7317	Intermediate Similarity	NPD7286	Phase 2
0.731	Intermediate Similarity	NPD4307	Phase 2
0.7303	Intermediate Similarity	NPD1511	Approved
0.7297	Intermediate Similarity	NPD4477	Approved
0.7297	Intermediate Similarity	NPD4476	Approved
0.7296	Intermediate Similarity	NPD3749	Approved
0.7292	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3226	Approved
0.7278	Intermediate Similarity	NPD2415	Discontinued
0.7278	Intermediate Similarity	NPD4288	Approved
0.7267	Intermediate Similarity	NPD6959	Discontinued
0.726	Intermediate Similarity	NPD447	Suspended
0.726	Intermediate Similarity	NPD230	Phase 1
0.726	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD1019	Discontinued
0.7248	Intermediate Similarity	NPD7266	Discontinued
0.7248	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD1241	Discontinued
0.7239	Intermediate Similarity	NPD6166	Phase 2
0.7237	Intermediate Similarity	NPD5058	Phase 3
0.7233	Intermediate Similarity	NPD3882	Suspended
0.723	Intermediate Similarity	NPD5588	Approved
0.723	Intermediate Similarity	NPD5960	Phase 3
0.7229	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD9545	Approved
0.7226	Intermediate Similarity	NPD1894	Discontinued
0.7222	Intermediate Similarity	NPD6232	Discontinued
0.7214	Intermediate Similarity	NPD1608	Approved
0.7212	Intermediate Similarity	NPD7054	Approved
0.7211	Intermediate Similarity	NPD6653	Approved
0.7208	Intermediate Similarity	NPD1512	Approved
0.7208	Intermediate Similarity	NPD6273	Approved
0.7205	Intermediate Similarity	NPD5494	Approved
0.7194	Intermediate Similarity	NPD3847	Discontinued
0.7183	Intermediate Similarity	NPD6362	Approved
0.7181	Intermediate Similarity	NPD6032	Approved
0.7181	Intermediate Similarity	NPD6099	Approved
0.7181	Intermediate Similarity	NPD6100	Approved
0.7172	Intermediate Similarity	NPD1048	Approved
0.7172	Intermediate Similarity	NPD411	Approved
0.7169	Intermediate Similarity	NPD7074	Phase 3
0.7169	Intermediate Similarity	NPD7472	Approved
0.7163	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD3685	Discontinued
0.716	Intermediate Similarity	NPD8127	Discontinued
0.716	Intermediate Similarity	NPD7199	Phase 2
0.7143	Intermediate Similarity	NPD6234	Discontinued
0.7143	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1535	Discovery
0.7133	Intermediate Similarity	NPD2346	Discontinued
0.7126	Intermediate Similarity	NPD6797	Phase 2
0.7123	Intermediate Similarity	NPD4062	Phase 3
0.7115	Intermediate Similarity	NPD3686	Approved
0.7115	Intermediate Similarity	NPD3687	Approved
0.7113	Intermediate Similarity	NPD6696	Suspended
0.7107	Intermediate Similarity	NPD1465	Phase 2

Structure

NPC31849 OpenBabel07101719242D 21 22 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 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 4.3301 -0.5000 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 1.7321 1.0000 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 2.5981 2.5000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 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 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 1.7321 -3.0000 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 9 2 0 0 0 0 2 9 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 1 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	157112
ChEMBL	CHEMBL3426683
ZINC

Physicochemical Properties

Molecular Weight:	290.12
ALogP:	0.872
MLogP:	2.67
XLogP:	1.514
# Rotatable Bonds:	9
Polar Surface Area:	64.99
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	21

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