NPASS Natural Product

Natural Product: NPC219915

Natural Product ID:	NPC219915
Common Name:	Dihydrocudraflavone B
IUPAC Name:	8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-g]chromen-6-one
Synonyms:
Molecular Formula:	C25H26O6
Standard InCHIKey:	QLIUUAVXEZLWRV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C25H26O6/c1-13(2)5-7-17-23(29)21-20(30-24(17)15-8-6-14(26)11-18(15)27)12-19-16(22(21)28)9-10-25(3,4)31-19/h5-6,8,11-12,26-28H,7,9-10H2,1-4H3
Canonical SMILES:	CC(=CCc1c(oc2c(c1=O)c(O)c1c(c2)OC(CC1)(C)C)c1ccc(cc1O)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
NPO27239	Maclura tinctoria	Species	Moraceae	Eukaryota				PMID[11087602]

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
NPT315	Cell Line	CEM-SS	Homo sapiens	IC50	=	12	ug/ml	24645629

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 NPC219915 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	266
0.1-0.2	1283
0.2-0.3	2262
0.3-0.4	6209
0.4-0.5	7027
0.5-0.6	2551
0.6-0.7	4296
0.7-0.8	3651
0.8-0.85	1490
0.85-0.9	1127
0.9-0.95	585
0.95-1	142

Similarity Score	Similarity Level	Natural Product ID
0.9855	High Similarity	NPC38219
0.9786	High Similarity	NPC296998
0.9786	High Similarity	NPC473077
0.9783	High Similarity	NPC293852
0.9783	High Similarity	NPC214236
0.9783	High Similarity	NPC62840
0.9783	High Similarity	NPC59739
0.9783	High Similarity	NPC299080
0.9783	High Similarity	NPC78803
0.9783	High Similarity	NPC144499
0.9783	High Similarity	NPC217083
0.9716	High Similarity	NPC296869
0.9714	High Similarity	NPC54577
0.9714	High Similarity	NPC20488
0.9714	High Similarity	NPC176229
0.9714	High Similarity	NPC142405
0.9714	High Similarity	NPC214774
0.9714	High Similarity	NPC267375
0.9714	High Similarity	NPC301276
0.9714	High Similarity	NPC312973
0.9714	High Similarity	NPC195621
0.9714	High Similarity	NPC475052
0.9714	High Similarity	NPC83357
0.9714	High Similarity	NPC67805
0.9714	High Similarity	NPC246948
0.9714	High Similarity	NPC111786
0.9714	High Similarity	NPC88964
0.9714	High Similarity	NPC470647
0.9712	High Similarity	NPC18585
0.9712	High Similarity	NPC166138
0.9712	High Similarity	NPC106985
0.971	High Similarity	NPC64908
0.971	High Similarity	NPC156590
0.971	High Similarity	NPC147688
0.971	High Similarity	NPC118840
0.971	High Similarity	NPC205006
0.9708	High Similarity	NPC55018
0.9708	High Similarity	NPC96565
0.9708	High Similarity	NPC301217
0.9708	High Similarity	NPC216978
0.9708	High Similarity	NPC303633
0.9708	High Similarity	NPC220062
0.9645	High Similarity	NPC104406
0.9645	High Similarity	NPC79469
0.9645	High Similarity	NPC166757
0.9645	High Similarity	NPC283234
0.9645	High Similarity	NPC201731
0.9645	High Similarity	NPC97716
0.9645	High Similarity	NPC110303
0.9645	High Similarity	NPC23728
0.9645	High Similarity	NPC140120
0.9645	High Similarity	NPC237635
0.9645	High Similarity	NPC14001
0.9645	High Similarity	NPC24673
0.9643	High Similarity	NPC234629
0.9643	High Similarity	NPC311741
0.964	High Similarity	NPC226636
0.964	High Similarity	NPC11561
0.9638	High Similarity	NPC475680
0.9638	High Similarity	NPC305355
0.9638	High Similarity	NPC270883
0.9638	High Similarity	NPC235239
0.9638	High Similarity	NPC69769
0.9638	High Similarity	NPC150522
0.9638	High Similarity	NPC241100
0.9638	High Similarity	NPC172986
0.9638	High Similarity	NPC261227
0.9638	High Similarity	NPC159275
0.9635	High Similarity	NPC201395
0.958	High Similarity	NPC471115
0.958	High Similarity	NPC472633
0.958	High Similarity	NPC29777
0.9577	High Similarity	NPC6511
0.9577	High Similarity	NPC132592
0.9577	High Similarity	NPC160821
0.9577	High Similarity	NPC244407
0.9577	High Similarity	NPC161191
0.9577	High Similarity	NPC266572
0.9574	High Similarity	NPC477955
0.9574	High Similarity	NPC220418
0.9574	High Similarity	NPC124729
0.9571	High Similarity	NPC316816
0.9571	High Similarity	NPC212932
0.9571	High Similarity	NPC24821
0.9571	High Similarity	NPC11700
0.9571	High Similarity	NPC9117
0.9571	High Similarity	NPC293053
0.9571	High Similarity	NPC478086
0.9571	High Similarity	NPC190637
0.9571	High Similarity	NPC214166
0.9568	High Similarity	NPC110969
0.9568	High Similarity	NPC282300
0.9568	High Similarity	NPC14871
0.9568	High Similarity	NPC103362
0.9565	High Similarity	NPC18260
0.9565	High Similarity	NPC78913
0.9565	High Similarity	NPC217186
0.9565	High Similarity	NPC53181
0.951	High Similarity	NPC5173
0.951	High Similarity	NPC473016
0.9504	High Similarity	NPC278175
0.9504	High Similarity	NPC326500
0.9504	High Similarity	NPC319752
0.9504	High Similarity	NPC131579
0.9504	High Similarity	NPC273538
0.9504	High Similarity	NPC209040
0.9504	High Similarity	NPC271288
0.9504	High Similarity	NPC216538
0.9504	High Similarity	NPC257236
0.9504	High Similarity	NPC131568
0.95	High Similarity	NPC296917
0.95	High Similarity	NPC166934
0.95	High Similarity	NPC328164
0.95	High Similarity	NPC223500
0.95	High Similarity	NPC265040
0.95	High Similarity	NPC125855
0.95	High Similarity	NPC306829
0.95	High Similarity	NPC227579
0.95	High Similarity	NPC228504
0.95	High Similarity	NPC200694
0.95	High Similarity	NPC107572
0.95	High Similarity	NPC40833
0.95	High Similarity	NPC194432
0.95	High Similarity	NPC166482
0.95	High Similarity	NPC76372
0.95	High Similarity	NPC10937
0.95	High Similarity	NPC182852
0.95	High Similarity	NPC473042
0.95	High Similarity	NPC148757
0.95	High Similarity	NPC37496
0.95	High Similarity	NPC76338
0.95	High Similarity	NPC324134
0.95	High Similarity	NPC220998
0.95	High Similarity	NPC177354
0.95	High Similarity	NPC161506
0.95	High Similarity	NPC324436
0.95	High Similarity	NPC78
0.95	High Similarity	NPC1089
0.95	High Similarity	NPC64915
0.95	High Similarity	NPC66515
0.95	High Similarity	NPC167624
0.95	High Similarity	NPC32739
0.9493	High Similarity	NPC474487
0.9493	High Similarity	NPC470672
0.9493	High Similarity	NPC470668
0.9493	High Similarity	NPC474504
0.9493	High Similarity	NPC470671
0.9493	High Similarity	NPC470669
0.9493	High Similarity	NPC131130
0.9489	High Similarity	NPC13408
0.9448	High Similarity	NPC142527
0.9444	High Similarity	NPC101957
0.9444	High Similarity	NPC120105
0.9444	High Similarity	NPC188403
0.9441	High Similarity	NPC189087
0.9441	High Similarity	NPC208303
0.9441	High Similarity	NPC161864
0.9441	High Similarity	NPC321623
0.9437	High Similarity	NPC470133
0.9437	High Similarity	NPC285630
0.9437	High Similarity	NPC473078
0.9437	High Similarity	NPC476088
0.9437	High Similarity	NPC470131
0.9437	High Similarity	NPC5820
0.9437	High Similarity	NPC472629
0.9437	High Similarity	NPC127059
0.9437	High Similarity	NPC470134
0.9437	High Similarity	NPC306488
0.9437	High Similarity	NPC109183
0.9437	High Similarity	NPC154217
0.9437	High Similarity	NPC470132
0.9437	High Similarity	NPC57470
0.9437	High Similarity	NPC474161
0.9437	High Similarity	NPC178343
0.9433	High Similarity	NPC175504
0.9433	High Similarity	NPC107177
0.9433	High Similarity	NPC125894
0.9433	High Similarity	NPC169591
0.9433	High Similarity	NPC257097
0.9433	High Similarity	NPC68104
0.9433	High Similarity	NPC150408
0.9433	High Similarity	NPC81697
0.9433	High Similarity	NPC164980
0.9433	High Similarity	NPC221432
0.9433	High Similarity	NPC85162
0.9433	High Similarity	NPC143896
0.9433	High Similarity	NPC278249
0.9433	High Similarity	NPC149026
0.9433	High Similarity	NPC77794
0.9433	High Similarity	NPC91560
0.9433	High Similarity	NPC185276
0.9433	High Similarity	NPC223812
0.9433	High Similarity	NPC75049
0.9433	High Similarity	NPC310130
0.9433	High Similarity	NPC39329
0.9429	High Similarity	NPC110038
0.9429	High Similarity	NPC17170
0.9429	High Similarity	NPC3188
0.9429	High Similarity	NPC258630
0.9429	High Similarity	NPC4743

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC219915 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	295
0.1-0.2	933
0.2-0.3	1332
0.3-0.4	2417
0.4-0.5	2184
0.5-0.6	1269
0.6-0.7	500
0.7-0.8	165
0.8-0.85	38
0.85-0.9	20
0.9-0.95	6
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9504	High Similarity	NPD7410	Clinical (unspecified phase)
0.9504	High Similarity	NPD4378	Clinical (unspecified phase)
0.9143	High Similarity	NPD1552	Clinical (unspecified phase)
0.9143	High Similarity	NPD1550	Clinical (unspecified phase)
0.9078	High Similarity	NPD1549	Phase 2
0.906	High Similarity	NPD8443	Clinical (unspecified phase)
0.9048	High Similarity	NPD4380	Phase 2
0.9	High Similarity	NPD1510	Phase 2
0.8993	High Similarity	NPD2393	Clinical (unspecified phase)
0.8986	High Similarity	NPD7411	Suspended
0.8936	High Similarity	NPD2796	Approved
0.8849	High Similarity	NPD1240	Approved
0.8816	High Similarity	NPD7075	Discontinued
0.8767	High Similarity	NPD1511	Approved
0.8742	High Similarity	NPD7096	Clinical (unspecified phase)
0.8742	High Similarity	NPD7819	Suspended
0.8723	High Similarity	NPD1607	Approved
0.8693	High Similarity	NPD4381	Clinical (unspecified phase)
0.869	High Similarity	NPD3750	Approved
0.8675	High Similarity	NPD1934	Approved
0.8649	High Similarity	NPD1512	Approved
0.8618	High Similarity	NPD2801	Approved
0.8599	High Similarity	NPD7852	Clinical (unspecified phase)
0.8571	High Similarity	NPD3749	Approved
0.8553	High Similarity	NPD7804	Clinical (unspecified phase)
0.8553	High Similarity	NPD6801	Discontinued
0.8526	High Similarity	NPD6959	Discontinued
0.8506	High Similarity	NPD7768	Phase 2
0.8493	Intermediate Similarity	NPD2800	Approved
0.8389	Intermediate Similarity	NPD6799	Approved
0.8367	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8367	Intermediate Similarity	NPD1243	Approved
0.8365	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8365	Intermediate Similarity	NPD6166	Phase 2
0.8365	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8345	Intermediate Similarity	NPD3748	Approved
0.8299	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD3882	Suspended
0.8228	Intermediate Similarity	NPD5494	Approved
0.8219	Intermediate Similarity	NPD2799	Discontinued
0.821	Intermediate Similarity	NPD7054	Approved
0.8207	Intermediate Similarity	NPD6651	Approved
0.8205	Intermediate Similarity	NPD3817	Phase 2
0.8182	Intermediate Similarity	NPD2313	Discontinued
0.8182	Intermediate Similarity	NPD6599	Discontinued
0.8182	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8163	Intermediate Similarity	NPD2935	Discontinued
0.8163	Intermediate Similarity	NPD6100	Approved
0.8163	Intermediate Similarity	NPD6099	Approved
0.8163	Intermediate Similarity	NPD1551	Phase 2
0.816	Intermediate Similarity	NPD7074	Phase 3
0.816	Intermediate Similarity	NPD7472	Approved
0.8121	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD6797	Phase 2
0.8108	Intermediate Similarity	NPD2344	Approved
0.8105	Intermediate Similarity	NPD920	Approved
0.8105	Intermediate Similarity	NPD5403	Approved
0.8079	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD7251	Discontinued
0.8042	Intermediate Similarity	NPD4908	Phase 1
0.8038	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD3818	Discontinued
0.8012	Intermediate Similarity	NPD7808	Phase 3
0.8012	Intermediate Similarity	NPD6232	Discontinued
0.8	Intermediate Similarity	NPD5953	Discontinued
0.7975	Intermediate Similarity	NPD7473	Discontinued
0.7974	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD5401	Approved
0.7974	Intermediate Similarity	NPD2532	Approved
0.7974	Intermediate Similarity	NPD2534	Approved
0.7974	Intermediate Similarity	NPD2533	Approved
0.7973	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD1203	Approved
0.7952	Intermediate Similarity	NPD6559	Discontinued
0.7947	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7947	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD3268	Approved
0.7908	Intermediate Similarity	NPD7390	Discontinued
0.7904	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD2798	Approved
0.7895	Intermediate Similarity	NPD2309	Approved
0.7891	Intermediate Similarity	NPD5124	Phase 1
0.7891	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD3226	Approved
0.7879	Intermediate Similarity	NPD5844	Phase 1
0.7879	Intermediate Similarity	NPD7286	Phase 2
0.7867	Intermediate Similarity	NPD2346	Discontinued
0.7862	Intermediate Similarity	NPD4625	Phase 3
0.7862	Intermediate Similarity	NPD5402	Approved
0.7861	Intermediate Similarity	NPD4360	Phase 2
0.7861	Intermediate Similarity	NPD4363	Phase 3
0.7852	Intermediate Similarity	NPD4308	Phase 3
0.7852	Intermediate Similarity	NPD7033	Discontinued
0.7832	Intermediate Similarity	NPD2797	Approved
0.7823	Intermediate Similarity	NPD943	Approved
0.7801	Intermediate Similarity	NPD422	Phase 1
0.7801	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7801	Intermediate Similarity	NPD1610	Phase 2
0.777	Intermediate Similarity	NPD1548	Phase 1
0.7762	Intermediate Similarity	NPD3225	Approved
0.7746	Intermediate Similarity	NPD9717	Approved
0.7716	Intermediate Similarity	NPD919	Approved
0.7712	Intermediate Similarity	NPD4628	Phase 3
0.7688	Intermediate Similarity	NPD1465	Phase 2
0.7671	Intermediate Similarity	NPD6832	Phase 2
0.764	Intermediate Similarity	NPD4288	Approved
0.7622	Intermediate Similarity	NPD1247	Approved
0.7614	Intermediate Similarity	NPD4361	Phase 2
0.7614	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD6585	Discontinued
0.7586	Intermediate Similarity	NPD3266	Approved
0.7586	Intermediate Similarity	NPD3267	Approved
0.7584	Intermediate Similarity	NPD4307	Phase 2
0.7574	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD4749	Approved
0.7562	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD2654	Approved
0.753	Intermediate Similarity	NPD3926	Phase 2
0.7529	Intermediate Similarity	NPD4287	Approved
0.7516	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1608	Approved
0.7486	Intermediate Similarity	NPD7584	Approved
0.7483	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD5710	Approved
0.747	Intermediate Similarity	NPD5711	Approved
0.7453	Intermediate Similarity	NPD5890	Approved
0.7453	Intermediate Similarity	NPD5889	Approved
0.7451	Intermediate Similarity	NPD5408	Approved
0.7451	Intermediate Similarity	NPD5406	Approved
0.7451	Intermediate Similarity	NPD5404	Approved
0.7451	Intermediate Similarity	NPD5405	Approved
0.745	Intermediate Similarity	NPD1296	Phase 2
0.745	Intermediate Similarity	NPD3764	Approved
0.7443	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD7458	Discontinued
0.7438	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7431	Intermediate Similarity	NPD1201	Approved
0.7421	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD1933	Approved
0.7412	Intermediate Similarity	NPD1729	Discontinued
0.7396	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD3972	Approved
0.7372	Intermediate Similarity	NPD7003	Approved
0.7351	Intermediate Similarity	NPD1613	Approved
0.7351	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD1164	Approved
0.7347	Intermediate Similarity	NPD1470	Approved
0.7333	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD411	Approved
0.7317	Intermediate Similarity	NPD2296	Approved
0.7303	Intermediate Similarity	NPD447	Suspended
0.7303	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD6844	Discontinued
0.7296	Intermediate Similarity	NPD7447	Phase 1
0.7294	Intermediate Similarity	NPD3751	Discontinued
0.7292	Intermediate Similarity	NPD17	Approved
0.729	Intermediate Similarity	NPD1471	Phase 3
0.7273	Intermediate Similarity	NPD9545	Approved
0.7262	Intermediate Similarity	NPD3787	Discontinued
0.7262	Intermediate Similarity	NPD7229	Phase 3
0.7254	Intermediate Similarity	NPD9493	Approved
0.725	Intermediate Similarity	NPD5049	Phase 3
0.7244	Intermediate Similarity	NPD2424	Discontinued
0.7241	Intermediate Similarity	NPD8312	Approved
0.7241	Intermediate Similarity	NPD8313	Approved
0.7233	Intermediate Similarity	NPD7213	Phase 3
0.7233	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD7212	Phase 2
0.7225	Intermediate Similarity	NPD6104	Discontinued
0.7219	Intermediate Similarity	NPD6798	Discontinued
0.7215	Intermediate Similarity	NPD2354	Approved
0.7195	Intermediate Similarity	NPD7577	Discontinued
0.719	Intermediate Similarity	NPD230	Phase 1
0.7179	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD2403	Approved
0.7163	Intermediate Similarity	NPD1241	Discontinued
0.7161	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD6778	Approved
0.7158	Intermediate Similarity	NPD6781	Approved
0.7158	Intermediate Similarity	NPD6782	Approved
0.7158	Intermediate Similarity	NPD6780	Approved
0.7158	Intermediate Similarity	NPD6779	Approved
0.7158	Intermediate Similarity	NPD6777	Approved
0.7158	Intermediate Similarity	NPD6776	Approved
0.7152	Intermediate Similarity	NPD8455	Phase 2
0.7143	Intermediate Similarity	NPD1481	Phase 2
0.7133	Intermediate Similarity	NPD2861	Phase 2
0.7115	Intermediate Similarity	NPD4476	Approved
0.7115	Intermediate Similarity	NPD4477	Approved
0.7107	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7199	Phase 2
0.7093	Intermediate Similarity	NPD7177	Discontinued
0.7093	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD1652	Phase 2

Structure

NPC219915 OpenBabel07101718222D 31 34 0 0 0 0 0 0 0 0999 V2000 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 1.8660 0.5000 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 -6.9282 0.0000 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 -6.0622 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 -6.0622 -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 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 -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 -5.1962 -1.0000 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 -2.5981 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 -1.7321 2.0000 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 -4.3301 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 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -3.4641 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 13 1 0 0 0 0 2 13 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 27 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	392451
ChEMBL	CHEMBL485977
ZINC

Physicochemical Properties

Molecular Weight:	422.17
ALogP:	0.662
MLogP:	3.55
XLogP:	3.818
# Rotatable Bonds:	10
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	31

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