NPASS Natural Product

Natural Product: NPC470671

Natural Product ID:	NPC470671
Common Name:	1-[5,7-Dihydroxy-2-Methyl-2-(4-Methylpent-3-Enyl)Chroman-6-Yl]-2-Methylbutan-1-One
IUPAC Name:	1-[5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-2-methylbutan-1-one
Synonyms:
Molecular Formula:	C21H30O4
Standard InCHIKey:	PCLLEWWERMTJCL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H30O4/c1-6-14(4)19(23)18-16(22)12-17-15(20(18)24)9-11-21(5,25-17)10-7-8-13(2)3/h8,12,14,22,24H,6-7,9-11H2,1-5H3
Canonical SMILES:	CCC(C(=O)c1c(O)cc2c(c1O)CCC(O2)(C)CCC=C(C)C)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
NPO33078	hypericum empetrifolium	Species	Hypericaceae	Eukaryota				PMID[23030826]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	21100	nM	16124779

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 NPC470671 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	260
0.1-0.2	1206
0.2-0.3	2336
0.3-0.4	5765
0.4-0.5	7543
0.5-0.6	2605
0.6-0.7	4440
0.7-0.8	3905
0.8-0.85	1450
0.85-0.9	939
0.9-0.95	430
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC474487
1.0	High Similarity	NPC474504
1.0	High Similarity	NPC470672
0.9851	High Similarity	NPC477272
0.9701	High Similarity	NPC470668
0.9701	High Similarity	NPC131130
0.9701	High Similarity	NPC470669
0.9562	High Similarity	NPC144499
0.9552	High Similarity	NPC156910
0.9552	High Similarity	NPC174999
0.9496	High Similarity	NPC477955
0.9493	High Similarity	NPC166138
0.9493	High Similarity	NPC18585
0.9493	High Similarity	NPC219915
0.9493	High Similarity	NPC106985
0.9485	High Similarity	NPC23257
0.9474	High Similarity	NPC93756
0.9474	High Similarity	NPC108113
0.9429	High Similarity	NPC47388
0.9429	High Similarity	NPC470670
0.9429	High Similarity	NPC473133
0.9424	High Similarity	NPC131568
0.9424	High Similarity	NPC470673
0.9424	High Similarity	NPC470674
0.9424	High Similarity	NPC117716
0.9424	High Similarity	NPC271288
0.9424	High Similarity	NPC131579
0.9416	High Similarity	NPC471587
0.9416	High Similarity	NPC69769
0.9407	High Similarity	NPC187826
0.9403	High Similarity	NPC144027
0.9403	High Similarity	NPC125920
0.9403	High Similarity	NPC236974
0.9398	High Similarity	NPC10971
0.9357	High Similarity	NPC473135
0.9357	High Similarity	NPC470676
0.9357	High Similarity	NPC473132
0.9357	High Similarity	NPC127059
0.9357	High Similarity	NPC285630
0.9353	High Similarity	NPC85162
0.9353	High Similarity	NPC478086
0.9353	High Similarity	NPC278249
0.9353	High Similarity	NPC81697
0.9353	High Similarity	NPC214166
0.9353	High Similarity	NPC38219
0.9353	High Similarity	NPC316816
0.9353	High Similarity	NPC125894
0.9353	High Similarity	NPC107177
0.9353	High Similarity	NPC223812
0.9353	High Similarity	NPC77794
0.9348	High Similarity	NPC166689
0.9348	High Similarity	NPC64908
0.9348	High Similarity	NPC282300
0.9348	High Similarity	NPC96408
0.9348	High Similarity	NPC156190
0.9348	High Similarity	NPC156590
0.9348	High Similarity	NPC147688
0.9348	High Similarity	NPC258630
0.9348	High Similarity	NPC17170
0.9348	High Similarity	NPC205006
0.9348	High Similarity	NPC118840
0.9348	High Similarity	NPC279650
0.9343	High Similarity	NPC139554
0.9343	High Similarity	NPC96565
0.9343	High Similarity	NPC301217
0.9343	High Similarity	NPC220062
0.9343	High Similarity	NPC216978
0.9343	High Similarity	NPC303633
0.9343	High Similarity	NPC55018
0.9333	High Similarity	NPC151113
0.9333	High Similarity	NPC60667
0.9333	High Similarity	NPC101752
0.9323	High Similarity	NPC27490
0.9296	High Similarity	NPC473016
0.9291	High Similarity	NPC296998
0.9291	High Similarity	NPC473077
0.9291	High Similarity	NPC91902
0.9291	High Similarity	NPC308200
0.9286	High Similarity	NPC470890
0.9286	High Similarity	NPC311741
0.9286	High Similarity	NPC209040
0.9286	High Similarity	NPC473013
0.9286	High Similarity	NPC473014
0.9286	High Similarity	NPC235217
0.9286	High Similarity	NPC473015
0.9286	High Similarity	NPC234629
0.9286	High Similarity	NPC326500
0.9281	High Similarity	NPC32739
0.9281	High Similarity	NPC62840
0.9281	High Similarity	NPC161506
0.9281	High Similarity	NPC1089
0.9281	High Similarity	NPC59739
0.9281	High Similarity	NPC306829
0.9281	High Similarity	NPC78
0.9281	High Similarity	NPC66515
0.9281	High Similarity	NPC166482
0.9281	High Similarity	NPC194432
0.9281	High Similarity	NPC265040
0.9281	High Similarity	NPC220998
0.9281	High Similarity	NPC177354
0.9281	High Similarity	NPC182852
0.9281	High Similarity	NPC107572
0.9281	High Similarity	NPC167624
0.9281	High Similarity	NPC76372
0.9281	High Similarity	NPC228504
0.9281	High Similarity	NPC148757
0.9281	High Similarity	NPC125855
0.9281	High Similarity	NPC11561
0.9281	High Similarity	NPC293852
0.9281	High Similarity	NPC166934
0.9281	High Similarity	NPC64915
0.9281	High Similarity	NPC324134
0.9281	High Similarity	NPC217083
0.9281	High Similarity	NPC299080
0.9281	High Similarity	NPC204469
0.9281	High Similarity	NPC214236
0.9281	High Similarity	NPC226636
0.9281	High Similarity	NPC37496
0.9281	High Similarity	NPC324436
0.9281	High Similarity	NPC223500
0.9281	High Similarity	NPC328164
0.9281	High Similarity	NPC40833
0.9281	High Similarity	NPC227579
0.9281	High Similarity	NPC76338
0.9281	High Similarity	NPC10937
0.9281	High Similarity	NPC78803
0.9281	High Similarity	NPC296917
0.9275	High Similarity	NPC129853
0.9275	High Similarity	NPC475680
0.9275	High Similarity	NPC270883
0.9275	High Similarity	NPC150522
0.9275	High Similarity	NPC159275
0.9275	High Similarity	NPC284550
0.9275	High Similarity	NPC241100
0.9275	High Similarity	NPC235239
0.9275	High Similarity	NPC76445
0.9275	High Similarity	NPC172986
0.9275	High Similarity	NPC261227
0.9275	High Similarity	NPC305355
0.927	High Similarity	NPC199458
0.927	High Similarity	NPC470399
0.927	High Similarity	NPC21350
0.927	High Similarity	NPC201395
0.927	High Similarity	NPC183639
0.9265	High Similarity	NPC470397
0.9265	High Similarity	NPC470398
0.9254	High Similarity	NPC203817
0.9254	High Similarity	NPC25937
0.9248	High Similarity	NPC270369
0.9248	High Similarity	NPC324482
0.9248	High Similarity	NPC5515
0.9231	High Similarity	NPC471115
0.9231	High Similarity	NPC29777
0.9225	High Similarity	NPC145467
0.9225	High Similarity	NPC296869
0.9225	High Similarity	NPC39195
0.922	High Similarity	NPC142405
0.922	High Similarity	NPC54577
0.922	High Similarity	NPC83357
0.922	High Similarity	NPC312973
0.922	High Similarity	NPC470647
0.922	High Similarity	NPC67805
0.922	High Similarity	NPC246948
0.922	High Similarity	NPC290133
0.922	High Similarity	NPC24136
0.922	High Similarity	NPC329678
0.922	High Similarity	NPC20488
0.922	High Similarity	NPC88964
0.922	High Similarity	NPC195621
0.922	High Similarity	NPC176229
0.922	High Similarity	NPC301276
0.922	High Similarity	NPC267375
0.922	High Similarity	NPC472629
0.922	High Similarity	NPC214774
0.922	High Similarity	NPC475052
0.922	High Similarity	NPC187282
0.922	High Similarity	NPC154217
0.922	High Similarity	NPC124729
0.922	High Similarity	NPC111786
0.9214	High Similarity	NPC310130
0.9214	High Similarity	NPC150408
0.9214	High Similarity	NPC9117
0.9214	High Similarity	NPC190637
0.9214	High Similarity	NPC143896
0.9214	High Similarity	NPC212932
0.9214	High Similarity	NPC68104
0.9214	High Similarity	NPC91560
0.9214	High Similarity	NPC11700
0.9214	High Similarity	NPC75049
0.9214	High Similarity	NPC221432
0.9214	High Similarity	NPC24821
0.9214	High Similarity	NPC169591
0.9214	High Similarity	NPC185276
0.9214	High Similarity	NPC293053
0.9214	High Similarity	NPC164980
0.9214	High Similarity	NPC175504
0.9214	High Similarity	NPC149026
0.9214	High Similarity	NPC18886
0.9214	High Similarity	NPC39329
0.9214	High Similarity	NPC257097

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470671 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	923
0.2-0.3	1487
0.3-0.4	2470
0.4-0.5	2090
0.5-0.6	1223
0.6-0.7	487
0.7-0.8	147
0.8-0.85	33
0.85-0.9	17
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9149	High Similarity	NPD4378	Clinical (unspecified phase)
0.9014	High Similarity	NPD7410	Clinical (unspecified phase)
0.8921	High Similarity	NPD1550	Clinical (unspecified phase)
0.8921	High Similarity	NPD1552	Clinical (unspecified phase)
0.8857	High Similarity	NPD1549	Phase 2
0.8851	High Similarity	NPD8443	Clinical (unspecified phase)
0.8794	High Similarity	NPD2800	Approved
0.8784	High Similarity	NPD2393	Clinical (unspecified phase)
0.8759	High Similarity	NPD1240	Approved
0.8649	High Similarity	NPD7411	Suspended
0.8643	High Similarity	NPD1510	Phase 2
0.8633	High Similarity	NPD1607	Approved
0.8633	High Similarity	NPD6651	Approved
0.8609	High Similarity	NPD7075	Discontinued
0.8592	High Similarity	NPD970	Clinical (unspecified phase)
0.8582	High Similarity	NPD2796	Approved
0.8581	High Similarity	NPD4380	Phase 2
0.8533	High Similarity	NPD7819	Suspended
0.8533	High Similarity	NPD7096	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD1934	Approved
0.8425	Intermediate Similarity	NPD1511	Approved
0.8403	Intermediate Similarity	NPD1243	Approved
0.8323	Intermediate Similarity	NPD6959	Discontinued
0.8322	Intermediate Similarity	NPD6099	Approved
0.8322	Intermediate Similarity	NPD6100	Approved
0.8311	Intermediate Similarity	NPD1512	Approved
0.8299	Intermediate Similarity	NPD6799	Approved
0.8289	Intermediate Similarity	NPD2801	Approved
0.828	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8252	Intermediate Similarity	NPD2799	Discontinued
0.8247	Intermediate Similarity	NPD3749	Approved
0.8247	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8243	Intermediate Similarity	NPD2532	Approved
0.8243	Intermediate Similarity	NPD2534	Approved
0.8243	Intermediate Similarity	NPD2533	Approved
0.8224	Intermediate Similarity	NPD6801	Discontinued
0.8219	Intermediate Similarity	NPD3750	Approved
0.8219	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD7768	Phase 2
0.8182	Intermediate Similarity	NPD3882	Suspended
0.8151	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD6599	Discontinued
0.8085	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD1551	Phase 2
0.8069	Intermediate Similarity	NPD2935	Discontinued
0.805	Intermediate Similarity	NPD6166	Phase 2
0.805	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD5494	Approved
0.8014	Intermediate Similarity	NPD2344	Approved
0.8013	Intermediate Similarity	NPD920	Approved
0.7987	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7973	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD5953	Discontinued
0.7899	Intermediate Similarity	NPD9717	Approved
0.7888	Intermediate Similarity	NPD7473	Discontinued
0.7885	Intermediate Similarity	NPD3817	Phase 2
0.7881	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7877	Intermediate Similarity	NPD3748	Approved
0.7877	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD1203	Approved
0.7853	Intermediate Similarity	NPD7074	Phase 3
0.7842	Intermediate Similarity	NPD4749	Approved
0.7834	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7832	Intermediate Similarity	NPD2313	Discontinued
0.7826	Intermediate Similarity	NPD422	Phase 1
0.7817	Intermediate Similarity	NPD4908	Phase 1
0.7812	Intermediate Similarity	NPD6232	Discontinued
0.78	Intermediate Similarity	NPD2309	Approved
0.7793	Intermediate Similarity	NPD5124	Phase 1
0.7793	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD7054	Approved
0.7791	Intermediate Similarity	NPD7286	Phase 2
0.7785	Intermediate Similarity	NPD2654	Approved
0.7758	Intermediate Similarity	NPD6559	Discontinued
0.7744	Intermediate Similarity	NPD7472	Approved
0.773	Intermediate Similarity	NPD3818	Discontinued
0.7724	Intermediate Similarity	NPD943	Approved
0.7708	Intermediate Similarity	NPD3268	Approved
0.7702	Intermediate Similarity	NPD5711	Approved
0.7702	Intermediate Similarity	NPD5710	Approved
0.7698	Intermediate Similarity	NPD1610	Phase 2
0.7697	Intermediate Similarity	NPD6797	Phase 2
0.7697	Intermediate Similarity	NPD7390	Discontinued
0.7677	Intermediate Similarity	NPD3226	Approved
0.7676	Intermediate Similarity	NPD2798	Approved
0.7662	Intermediate Similarity	NPD5403	Approved
0.7651	Intermediate Similarity	NPD2346	Discontinued
0.7651	Intermediate Similarity	NPD7251	Discontinued
0.7639	Intermediate Similarity	NPD4625	Phase 3
0.7625	Intermediate Similarity	NPD919	Approved
0.7616	Intermediate Similarity	NPD4628	Phase 3
0.7606	Intermediate Similarity	NPD2797	Approved
0.7605	Intermediate Similarity	NPD7808	Phase 3
0.7586	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD5844	Phase 1
0.7572	Intermediate Similarity	NPD4360	Phase 2
0.7572	Intermediate Similarity	NPD4363	Phase 3
0.7571	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD6832	Phase 2
0.7532	Intermediate Similarity	NPD5401	Approved
0.7531	Intermediate Similarity	NPD1247	Approved
0.7518	Intermediate Similarity	NPD1608	Approved
0.7517	Intermediate Similarity	NPD7033	Discontinued
0.7517	Intermediate Similarity	NPD4308	Phase 3
0.75	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2403	Approved
0.7484	Intermediate Similarity	NPD1465	Phase 2
0.7468	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD1296	Phase 2
0.7466	Intermediate Similarity	NPD411	Approved
0.7439	Intermediate Similarity	NPD3926	Phase 2
0.7438	Intermediate Similarity	NPD5402	Approved
0.7432	Intermediate Similarity	NPD230	Phase 1
0.7432	Intermediate Similarity	NPD447	Suspended
0.7429	Intermediate Similarity	NPD4361	Phase 2
0.7429	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD1729	Discontinued
0.741	Intermediate Similarity	NPD1548	Phase 1
0.741	Intermediate Similarity	NPD9545	Approved
0.7391	Intermediate Similarity	NPD9493	Approved
0.7381	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2424	Discontinued
0.7361	Intermediate Similarity	NPD3267	Approved
0.7361	Intermediate Similarity	NPD3266	Approved
0.7357	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD6104	Discontinued
0.7329	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD17	Approved
0.7299	Intermediate Similarity	NPD1241	Discontinued
0.7292	Intermediate Similarity	NPD3225	Approved
0.7285	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3972	Approved
0.7248	Intermediate Similarity	NPD4307	Phase 2
0.7241	Intermediate Similarity	NPD4287	Approved
0.7241	Intermediate Similarity	NPD1164	Approved
0.7233	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD7458	Discontinued
0.723	Intermediate Similarity	NPD3764	Approved
0.7222	Intermediate Similarity	NPD2296	Approved
0.7222	Intermediate Similarity	NPD4288	Approved
0.7215	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD1201	Approved
0.72	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD1933	Approved
0.7194	Intermediate Similarity	NPD6671	Approved
0.7192	Intermediate Similarity	NPD1019	Discontinued
0.7191	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6004	Phase 3
0.719	Intermediate Similarity	NPD1471	Phase 3
0.719	Intermediate Similarity	NPD6002	Phase 3
0.719	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD6005	Phase 3
0.7188	Intermediate Similarity	NPD6585	Discontinued
0.7169	Intermediate Similarity	NPD7229	Phase 3
0.7167	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD7003	Approved
0.7159	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5049	Phase 3
0.7143	Intermediate Similarity	NPD3446	Phase 1
0.7133	Intermediate Similarity	NPD1613	Approved
0.7133	Intermediate Similarity	NPD3142	Approved
0.7133	Intermediate Similarity	NPD3140	Approved
0.7133	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD5405	Approved
0.7124	Intermediate Similarity	NPD5406	Approved
0.7124	Intermediate Similarity	NPD5404	Approved
0.7124	Intermediate Similarity	NPD5408	Approved
0.7123	Intermediate Similarity	NPD1470	Approved
0.712	Intermediate Similarity	NPD7584	Approved
0.7115	Intermediate Similarity	NPD2354	Approved
0.7095	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6355	Discontinued
0.7075	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD5761	Phase 2
0.7055	Intermediate Similarity	NPD5760	Phase 2
0.7055	Intermediate Similarity	NPD1876	Approved
0.7052	Intermediate Similarity	NPD8312	Approved
0.7052	Intermediate Similarity	NPD8313	Approved
0.7037	Intermediate Similarity	NPD5889	Approved
0.7037	Intermediate Similarity	NPD5890	Approved
0.7034	Intermediate Similarity	NPD1481	Phase 2
0.7027	Intermediate Similarity	NPD2861	Phase 2
0.7025	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD4060	Phase 1
0.7013	Intermediate Similarity	NPD4477	Approved
0.7013	Intermediate Similarity	NPD4476	Approved
0.7006	Intermediate Similarity	NPD7199	Phase 2
0.7	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD3751	Discontinued
0.7	Intermediate Similarity	NPD6798	Discontinued
0.7	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7577	Discontinued

Structure

NPC470671 OpenBabel07101718182D 25 26 0 0 1 0 0 0 0 0999 V2000 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.0981 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 1.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.3660 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 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 3 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 -2.5981 1.5000 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 -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 3 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 -3.4641 3.0000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 21 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71456582
ChEMBL	CHEMBL2152495
ZINC

Physicochemical Properties

Molecular Weight:	346.21
ALogP:	1.2596
MLogP:	3.33
XLogP:	4.689
# Rotatable Bonds:	13
Polar Surface Area:	66.76
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	25

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