NPASS Natural Product

Natural Product: NPC99454

Natural Product ID:	NPC99454
Common Name:	Gramideoxybenzoin C
IUPAC Name:	6-hydroxy-8-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-2H-1-benzoxepin-5-one
Synonyms:
Molecular Formula:	C20H18O5
Standard InCHIKey:	AADYUTNWVZZMPC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H18O5/c1-12-7-17(22)20-18(23)9-13(10-19(20)25-11-12)8-16(21)14-3-5-15(24-2)6-4-14/h3-7,9-10,23H,8,11H2,1-2H3
Canonical SMILES:	COc1ccc(cc1)C(=O)Cc1cc(O)c2c(c1)OCC(=CC2=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
NPO6006	Arundina graminifolia	Species	Orchidaceae	Eukaryota				PMID[24063582]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	10000	nM	10.6019/CHEMBL1201861
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	18031016
NPT2678	Cell Line	NB-4	Homo sapiens	IC50	>	10000	nM	26214125
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	26854381
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	10000	nM	24960143

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 NPC99454 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	1225
0.2-0.3	2371
0.3-0.4	5727
0.4-0.5	7360
0.5-0.6	2477
0.6-0.7	3816
0.7-0.8	4302
0.8-0.85	1817
0.85-0.9	1216
0.9-0.95	315
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC130176
0.9577	High Similarity	NPC196114
0.9514	High Similarity	NPC474052
0.9496	High Similarity	NPC124269
0.9441	High Similarity	NPC469758
0.9429	High Similarity	NPC109232
0.9424	High Similarity	NPC188879
0.9371	High Similarity	NPC469764
0.9366	High Similarity	NPC1534
0.9353	High Similarity	NPC473391
0.9353	High Similarity	NPC240593
0.9353	High Similarity	NPC472364
0.9231	High Similarity	NPC202981
0.9231	High Similarity	NPC73028
0.9225	High Similarity	NPC76445
0.9225	High Similarity	NPC6407
0.9225	High Similarity	NPC284550
0.9225	High Similarity	NPC171094
0.9225	High Similarity	NPC110228
0.9225	High Similarity	NPC129853
0.9225	High Similarity	NPC188243
0.922	High Similarity	NPC99333
0.922	High Similarity	NPC280284
0.922	High Similarity	NPC188947
0.9209	High Similarity	NPC286336
0.9195	High Similarity	NPC198490
0.9189	High Similarity	NPC40356
0.9189	High Similarity	NPC154683
0.9184	High Similarity	NPC167576
0.9172	High Similarity	NPC24136
0.9172	High Similarity	NPC290133
0.9172	High Similarity	NPC187282
0.9172	High Similarity	NPC299011
0.9167	High Similarity	NPC39329
0.9167	High Similarity	NPC221432
0.9167	High Similarity	NPC257097
0.9167	High Similarity	NPC166138
0.9167	High Similarity	NPC18585
0.9167	High Similarity	NPC169591
0.9167	High Similarity	NPC91560
0.9167	High Similarity	NPC164980
0.9167	High Similarity	NPC106985
0.9167	High Similarity	NPC150408
0.9167	High Similarity	NPC175504
0.9167	High Similarity	NPC143896
0.9167	High Similarity	NPC149026
0.9167	High Similarity	NPC310130
0.9167	High Similarity	NPC68104
0.9167	High Similarity	NPC75049
0.9161	High Similarity	NPC3188
0.9161	High Similarity	NPC110969
0.9161	High Similarity	NPC49108
0.9155	High Similarity	NPC265871
0.9155	High Similarity	NPC261234
0.9155	High Similarity	NPC329203
0.9155	High Similarity	NPC150648
0.9155	High Similarity	NPC225153
0.9155	High Similarity	NPC274784
0.9155	High Similarity	NPC140890
0.9155	High Similarity	NPC310135
0.9155	High Similarity	NPC222342
0.9155	High Similarity	NPC20709
0.9149	High Similarity	NPC162680
0.9149	High Similarity	NPC209560
0.9149	High Similarity	NPC294409
0.9149	High Similarity	NPC228661
0.9149	High Similarity	NPC250266
0.9149	High Similarity	NPC181124
0.9149	High Similarity	NPC7013
0.9149	High Similarity	NPC116632
0.9149	High Similarity	NPC303644
0.9149	High Similarity	NPC266597
0.9149	High Similarity	NPC212767
0.9149	High Similarity	NPC290291
0.9149	High Similarity	NPC275055
0.9137	High Similarity	NPC144051
0.9137	High Similarity	NPC472365
0.9137	High Similarity	NPC159623
0.9137	High Similarity	NPC263670
0.9137	High Similarity	NPC188646
0.9137	High Similarity	NPC242294
0.9137	High Similarity	NPC82225
0.9137	High Similarity	NPC18877
0.9137	High Similarity	NPC56031
0.9137	High Similarity	NPC294593
0.9137	High Similarity	NPC192304
0.9137	High Similarity	NPC204960
0.9137	High Similarity	NPC175098
0.9137	High Similarity	NPC312318
0.9137	High Similarity	NPC139813
0.9137	High Similarity	NPC20560
0.9137	High Similarity	NPC337373
0.9137	High Similarity	NPC28753
0.9128	High Similarity	NPC210942
0.9128	High Similarity	NPC169990
0.9128	High Similarity	NPC193200
0.9128	High Similarity	NPC183874
0.9122	High Similarity	NPC478148
0.9122	High Similarity	NPC474417
0.9122	High Similarity	NPC232645
0.9122	High Similarity	NPC149526
0.9122	High Similarity	NPC72958
0.9116	High Similarity	NPC288036
0.9116	High Similarity	NPC65589
0.9116	High Similarity	NPC269420
0.9116	High Similarity	NPC97029
0.9116	High Similarity	NPC97028
0.9116	High Similarity	NPC266499
0.9116	High Similarity	NPC100985
0.9116	High Similarity	NPC158338
0.911	High Similarity	NPC97716
0.911	High Similarity	NPC237635
0.911	High Similarity	NPC79469
0.911	High Similarity	NPC24673
0.911	High Similarity	NPC201731
0.911	High Similarity	NPC104406
0.9103	High Similarity	NPC473015
0.9103	High Similarity	NPC209040
0.9103	High Similarity	NPC311144
0.9103	High Similarity	NPC234629
0.9103	High Similarity	NPC271288
0.9103	High Similarity	NPC236766
0.9103	High Similarity	NPC303185
0.9103	High Similarity	NPC197252
0.9103	High Similarity	NPC184649
0.9103	High Similarity	NPC473013
0.9103	High Similarity	NPC311741
0.9097	High Similarity	NPC64915
0.9097	High Similarity	NPC148757
0.9097	High Similarity	NPC306829
0.9097	High Similarity	NPC166934
0.9097	High Similarity	NPC1089
0.9097	High Similarity	NPC125855
0.9097	High Similarity	NPC324134
0.9097	High Similarity	NPC167624
0.9097	High Similarity	NPC107572
0.9097	High Similarity	NPC310340
0.9097	High Similarity	NPC76338
0.9097	High Similarity	NPC76372
0.9097	High Similarity	NPC161506
0.9097	High Similarity	NPC32739
0.9097	High Similarity	NPC11561
0.9097	High Similarity	NPC227579
0.9097	High Similarity	NPC226636
0.9097	High Similarity	NPC37496
0.9097	High Similarity	NPC78
0.9097	High Similarity	NPC166482
0.9097	High Similarity	NPC194432
0.9097	High Similarity	NPC223500
0.9097	High Similarity	NPC265040
0.9097	High Similarity	NPC177354
0.9097	High Similarity	NPC10937
0.9097	High Similarity	NPC220998
0.9097	High Similarity	NPC324436
0.9097	High Similarity	NPC144499
0.9097	High Similarity	NPC328164
0.9097	High Similarity	NPC66515
0.9097	High Similarity	NPC40833
0.9097	High Similarity	NPC228504
0.9097	High Similarity	NPC182852
0.9097	High Similarity	NPC296917
0.9091	High Similarity	NPC182421
0.9091	High Similarity	NPC219917
0.9091	High Similarity	NPC204985
0.9091	High Similarity	NPC241100
0.9091	High Similarity	NPC270883
0.9091	High Similarity	NPC213659
0.9091	High Similarity	NPC144118
0.9091	High Similarity	NPC69769
0.9091	High Similarity	NPC326109
0.9091	High Similarity	NPC80962
0.9091	High Similarity	NPC261227
0.9091	High Similarity	NPC259166
0.9091	High Similarity	NPC172986
0.9091	High Similarity	NPC172250
0.9091	High Similarity	NPC48624
0.9091	High Similarity	NPC159275
0.9091	High Similarity	NPC215311
0.9085	High Similarity	NPC279668
0.9085	High Similarity	NPC90665
0.9085	High Similarity	NPC21350
0.9085	High Similarity	NPC278323
0.9085	High Similarity	NPC118813
0.9085	High Similarity	NPC472460
0.9085	High Similarity	NPC147686
0.9085	High Similarity	NPC12175
0.9085	High Similarity	NPC309154
0.9085	High Similarity	NPC55162
0.9085	High Similarity	NPC329225
0.9078	High Similarity	NPC150399
0.9078	High Similarity	NPC168105
0.9078	High Similarity	NPC98115
0.9078	High Similarity	NPC41461
0.9078	High Similarity	NPC25287
0.9078	High Similarity	NPC29353
0.9078	High Similarity	NPC477244
0.9078	High Similarity	NPC187826
0.9078	High Similarity	NPC477243
0.9078	High Similarity	NPC1486
0.9078	High Similarity	NPC193792

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC99454 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	940
0.2-0.3	1426
0.3-0.4	2415
0.4-0.5	2067
0.5-0.6	1223
0.6-0.7	564
0.7-0.8	176
0.8-0.85	43
0.85-0.9	20
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9137	High Similarity	NPD1607	Approved
0.9085	High Similarity	NPD1549	Phase 2
0.9014	High Similarity	NPD1550	Clinical (unspecified phase)
0.9014	High Similarity	NPD1552	Clinical (unspecified phase)
0.9007	High Similarity	NPD1510	Phase 2
0.8993	High Similarity	NPD1240	Approved
0.8973	High Similarity	NPD4378	Clinical (unspecified phase)
0.8944	High Similarity	NPD2796	Approved
0.8874	High Similarity	NPD2393	Clinical (unspecified phase)
0.8808	High Similarity	NPD1934	Approved
0.8758	High Similarity	NPD3882	Suspended
0.875	High Similarity	NPD7819	Suspended
0.8716	High Similarity	NPD7410	Clinical (unspecified phase)
0.8681	High Similarity	NPD1551	Phase 2
0.8675	High Similarity	NPD6599	Discontinued
0.8649	High Similarity	NPD6799	Approved
0.8649	High Similarity	NPD1511	Approved
0.8627	High Similarity	NPD2801	Approved
0.8618	High Similarity	NPD7411	Suspended
0.8581	High Similarity	NPD7075	Discontinued
0.8571	High Similarity	NPD8443	Clinical (unspecified phase)
0.8553	High Similarity	NPD4380	Phase 2
0.8535	High Similarity	NPD6959	Discontinued
0.8533	High Similarity	NPD1512	Approved
0.8506	High Similarity	NPD7096	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8435	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8375	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8375	Intermediate Similarity	NPD6166	Phase 2
0.8375	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD2532	Approved
0.8344	Intermediate Similarity	NPD2534	Approved
0.8344	Intermediate Similarity	NPD2533	Approved
0.8333	Intermediate Similarity	NPD3817	Phase 2
0.8323	Intermediate Similarity	NPD6801	Discontinued
0.8322	Intermediate Similarity	NPD3750	Approved
0.8322	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8299	Intermediate Similarity	NPD2935	Discontinued
0.828	Intermediate Similarity	NPD7768	Phase 2
0.8272	Intermediate Similarity	NPD3818	Discontinued
0.8261	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD4628	Phase 3
0.8182	Intermediate Similarity	NPD6559	Discontinued
0.8176	Intermediate Similarity	NPD6100	Approved
0.8176	Intermediate Similarity	NPD6099	Approved
0.8171	Intermediate Similarity	NPD7074	Phase 3
0.8165	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8137	Intermediate Similarity	NPD6232	Discontinued
0.8133	Intermediate Similarity	NPD2800	Approved
0.8125	Intermediate Similarity	NPD5494	Approved
0.8121	Intermediate Similarity	NPD2344	Approved
0.8113	Intermediate Similarity	NPD3749	Approved
0.811	Intermediate Similarity	NPD7054	Approved
0.8108	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8108	Intermediate Similarity	NPD2799	Discontinued
0.8098	Intermediate Similarity	NPD7473	Discontinued
0.8082	Intermediate Similarity	NPD943	Approved
0.8061	Intermediate Similarity	NPD7472	Approved
0.8013	Intermediate Similarity	NPD1243	Approved
0.8013	Intermediate Similarity	NPD3226	Approved
0.8012	Intermediate Similarity	NPD6797	Phase 2
0.8012	Intermediate Similarity	NPD5953	Discontinued
0.8	Intermediate Similarity	NPD5844	Phase 1
0.8	Intermediate Similarity	NPD5403	Approved
0.8	Intermediate Similarity	NPD920	Approved
0.8	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD3748	Approved
0.7987	Intermediate Similarity	NPD5402	Approved
0.7974	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7973	Intermediate Similarity	NPD6651	Approved
0.7972	Intermediate Similarity	NPD1203	Approved
0.7964	Intermediate Similarity	NPD7251	Discontinued
0.7961	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD6832	Phase 2
0.7917	Intermediate Similarity	NPD7808	Phase 3
0.7908	Intermediate Similarity	NPD2309	Approved
0.7892	Intermediate Similarity	NPD7286	Phase 2
0.7881	Intermediate Similarity	NPD2346	Discontinued
0.7871	Intermediate Similarity	NPD5401	Approved
0.7871	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD3926	Phase 2
0.784	Intermediate Similarity	NPD919	Approved
0.7823	Intermediate Similarity	NPD411	Approved
0.7817	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7811	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7811	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD4908	Phase 1
0.7806	Intermediate Similarity	NPD7390	Discontinued
0.7798	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7762	Intermediate Similarity	NPD3972	Approved
0.7762	Intermediate Similarity	NPD9717	Approved
0.7756	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7748	Intermediate Similarity	NPD4308	Phase 3
0.7744	Intermediate Similarity	NPD1247	Approved
0.7703	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD2313	Discontinued
0.7697	Intermediate Similarity	NPD5710	Approved
0.7697	Intermediate Similarity	NPD5711	Approved
0.7692	Intermediate Similarity	NPD1610	Phase 2
0.7671	Intermediate Similarity	NPD2798	Approved
0.7667	Intermediate Similarity	NPD230	Phase 1
0.766	Intermediate Similarity	NPD1548	Phase 1
0.7658	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD1608	Approved
0.7635	Intermediate Similarity	NPD4625	Phase 3
0.7632	Intermediate Similarity	NPD7033	Discontinued
0.7593	Intermediate Similarity	NPD1465	Phase 2
0.7586	Intermediate Similarity	NPD4749	Approved
0.7584	Intermediate Similarity	NPD3268	Approved
0.7569	Intermediate Similarity	NPD422	Phase 1
0.7562	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD447	Suspended
0.7548	Intermediate Similarity	NPD2654	Approved
0.7535	Intermediate Similarity	NPD9545	Approved
0.7516	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4307	Phase 2
0.7483	Intermediate Similarity	NPD2797	Approved
0.7483	Intermediate Similarity	NPD1470	Approved
0.7483	Intermediate Similarity	NPD1613	Approved
0.7483	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD5405	Approved
0.7468	Intermediate Similarity	NPD5406	Approved
0.7468	Intermediate Similarity	NPD5404	Approved
0.7468	Intermediate Similarity	NPD5408	Approved
0.7467	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7458	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD7458	Discontinued
0.745	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD1201	Approved
0.7431	Intermediate Similarity	NPD17	Approved
0.7431	Intermediate Similarity	NPD1778	Approved
0.7429	Intermediate Similarity	NPD1241	Discontinued
0.7427	Intermediate Similarity	NPD1729	Discontinued
0.7419	Intermediate Similarity	NPD1471	Phase 3
0.74	Intermediate Similarity	NPD3027	Phase 3
0.7394	Intermediate Similarity	NPD9493	Approved
0.7383	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD4363	Phase 3
0.7374	Intermediate Similarity	NPD4360	Phase 2
0.7363	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD8312	Approved
0.7356	Intermediate Similarity	NPD8313	Approved
0.7351	Intermediate Similarity	NPD1296	Phase 2
0.7341	Intermediate Similarity	NPD6104	Discontinued
0.7333	Intermediate Similarity	NPD4288	Approved
0.7333	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD2296	Approved
0.7333	Intermediate Similarity	NPD4361	Phase 2
0.7321	Intermediate Similarity	NPD7199	Phase 2
0.732	Intermediate Similarity	NPD1933	Approved
0.7317	Intermediate Similarity	NPD6844	Discontinued
0.7315	Intermediate Similarity	NPD1019	Discontinued
0.731	Intermediate Similarity	NPD3751	Discontinued
0.731	Intermediate Similarity	NPD7177	Discontinued
0.731	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD3225	Approved
0.7293	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7003	Approved
0.7278	Intermediate Similarity	NPD7229	Phase 3
0.7267	Intermediate Similarity	NPD6273	Approved
0.7267	Intermediate Similarity	NPD2861	Phase 2
0.7267	Intermediate Similarity	NPD9494	Approved
0.726	Intermediate Similarity	NPD3496	Discontinued
0.7256	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD3267	Approved
0.7248	Intermediate Similarity	NPD3266	Approved
0.7247	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD6971	Discontinued
0.7241	Intermediate Similarity	NPD1651	Approved
0.7241	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD3764	Approved
0.7237	Intermediate Similarity	NPD6798	Discontinued
0.7235	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD6280	Approved
0.7212	Intermediate Similarity	NPD6279	Approved
0.7208	Intermediate Similarity	NPD5124	Phase 1
0.7208	Intermediate Similarity	NPD6355	Discontinued
0.7208	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD4661	Approved
0.7205	Intermediate Similarity	NPD4662	Approved
0.72	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD1283	Approved
0.7181	Intermediate Similarity	NPD1876	Approved
0.7176	Intermediate Similarity	NPD3787	Discontinued
0.7174	Intermediate Similarity	NPD6782	Approved
0.7174	Intermediate Similarity	NPD6779	Approved
0.7174	Intermediate Similarity	NPD6777	Approved
0.7174	Intermediate Similarity	NPD6778	Approved
0.7174	Intermediate Similarity	NPD6781	Approved
0.7174	Intermediate Similarity	NPD6780	Approved
0.7174	Intermediate Similarity	NPD6776	Approved
0.7169	Intermediate Similarity	NPD5761	Phase 2
0.7169	Intermediate Similarity	NPD5760	Phase 2
0.7151	Intermediate Similarity	NPD4287	Approved

Structure

NPC99454 OpenBabel07101719242D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 3.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 2.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 2.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 1.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 2.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5139 1.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 -3.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 2.8765 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 24 1 0 0 0 0 3 5 1 0 0 0 0 3 14 2 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 14 16 1 0 0 0 0 15 24 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	72702038
ChEMBL	CHEMBL2431360
ZINC

Physicochemical Properties

Molecular Weight:	338.12
ALogP:	-0.3399
MLogP:	3.11
XLogP:	1.969
# Rotatable Bonds:	7
Polar Surface Area:	72.83
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	25

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