NPASS Natural Product

Natural Product: NPC157522

Natural Product ID:	NPC157522
Common Name:	Ovalitenone
IUPAC Name:	(Z)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)prop-2-en-1-one
Synonyms:	Ovalitenone
Molecular Formula:	C19H14O6
Standard InCHIKey:	UGTDFAIKXQRVER-ZROIWOOFSA-N
Standard InCHI:	InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-9,20H,10H2,1H3/b14-9-
Canonical SMILES:	COc1c(ccc2c1cco2)C(=O)/C=C(/c1ccc2c(c1)OCO2)O
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
NPO3037	Derris indica	Species	Fabaceae	Eukaryota	Root			PMID[19515570]

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	=	29.7	%	Open TG-GATES in vivo data: Biochemistry

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 NPC157522 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	329
0.1-0.2	1376
0.2-0.3	2756
0.3-0.4	6756
0.4-0.5	6383
0.5-0.6	2792
0.6-0.7	3994
0.7-0.8	4736
0.8-0.85	1552
0.85-0.9	199
0.9-0.95	14
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.963	High Similarity	NPC41853
0.9568	High Similarity	NPC167479
0.9455	High Similarity	NPC62640
0.9398	High Similarity	NPC236327
0.9398	High Similarity	NPC290304
0.9398	High Similarity	NPC66804
0.939	High Similarity	NPC211309
0.9264	High Similarity	NPC110257
0.9222	High Similarity	NPC72455
0.9091	High Similarity	NPC38914
0.9062	High Similarity	NPC263676
0.9048	High Similarity	NPC475964
0.903	High Similarity	NPC65846
0.9024	High Similarity	NPC109238
0.9024	High Similarity	NPC304387
0.9012	High Similarity	NPC261090
0.8988	High Similarity	NPC131866
0.8982	High Similarity	NPC241820
0.8976	High Similarity	NPC187923
0.897	High Similarity	NPC125991
0.8944	High Similarity	NPC253872
0.8909	High Similarity	NPC99968
0.8909	High Similarity	NPC94155
0.8896	High Similarity	NPC45131
0.8882	High Similarity	NPC277510
0.8882	High Similarity	NPC116604
0.8869	High Similarity	NPC247973
0.8855	High Similarity	NPC193998
0.8848	High Similarity	NPC304839
0.8848	High Similarity	NPC220582
0.8837	High Similarity	NPC469600
0.883	High Similarity	NPC469601
0.8827	High Similarity	NPC130015
0.8827	High Similarity	NPC38361
0.8795	High Similarity	NPC188486
0.8795	High Similarity	NPC264293
0.8788	High Similarity	NPC250076
0.8788	High Similarity	NPC62518
0.8788	High Similarity	NPC215375
0.8788	High Similarity	NPC16935
0.8788	High Similarity	NPC196879
0.8786	High Similarity	NPC183843
0.8786	High Similarity	NPC104682
0.878	High Similarity	NPC155063
0.878	High Similarity	NPC261484
0.8772	High Similarity	NPC233956
0.8765	High Similarity	NPC170169
0.8765	High Similarity	NPC190351
0.875	High Similarity	NPC300053
0.875	High Similarity	NPC198427
0.8743	High Similarity	NPC312056
0.8743	High Similarity	NPC84515
0.8743	High Similarity	NPC272722
0.8743	High Similarity	NPC469575
0.8735	High Similarity	NPC269906
0.8727	High Similarity	NPC82733
0.8727	High Similarity	NPC76458
0.8727	High Similarity	NPC310206
0.8727	High Similarity	NPC167595
0.872	High Similarity	NPC3273
0.872	High Similarity	NPC233776
0.872	High Similarity	NPC198490
0.8713	High Similarity	NPC475825
0.8713	High Similarity	NPC292794
0.8713	High Similarity	NPC223375
0.8712	High Similarity	NPC104728
0.8712	High Similarity	NPC68882
0.8712	High Similarity	NPC35544
0.8708	High Similarity	NPC60848
0.8704	High Similarity	NPC135303
0.8704	High Similarity	NPC234152
0.8704	High Similarity	NPC148423
0.8704	High Similarity	NPC78335
0.8704	High Similarity	NPC230713
0.8698	High Similarity	NPC119589
0.8698	High Similarity	NPC277480
0.8698	High Similarity	NPC53640
0.869	High Similarity	NPC470178
0.8683	High Similarity	NPC34376
0.8683	High Similarity	NPC295009
0.8683	High Similarity	NPC260640
0.8683	High Similarity	NPC162668
0.8675	High Similarity	NPC15764
0.8675	High Similarity	NPC113055
0.8671	High Similarity	NPC107244
0.8671	High Similarity	NPC156635
0.8667	High Similarity	NPC160015
0.8667	High Similarity	NPC247677
0.8667	High Similarity	NPC472461
0.8663	High Similarity	NPC310794
0.8659	High Similarity	NPC244371
0.8659	High Similarity	NPC183874
0.8655	High Similarity	NPC135370
0.8655	High Similarity	NPC212748
0.8655	High Similarity	NPC281835
0.865	High Similarity	NPC318424
0.8647	High Similarity	NPC320789
0.8642	High Similarity	NPC178202
0.8642	High Similarity	NPC226644
0.8642	High Similarity	NPC37226
0.8639	High Similarity	NPC470773
0.8639	High Similarity	NPC291110
0.8639	High Similarity	NPC36320
0.8639	High Similarity	NPC37183
0.8634	High Similarity	NPC17816
0.8631	High Similarity	NPC18284
0.8631	High Similarity	NPC219861
0.8631	High Similarity	NPC273021
0.8625	High Similarity	NPC224687
0.8623	High Similarity	NPC169
0.8623	High Similarity	NPC225624
0.8623	High Similarity	NPC139876
0.8623	High Similarity	NPC285973
0.8623	High Similarity	NPC243509
0.8614	High Similarity	NPC260902
0.8614	High Similarity	NPC474990
0.8614	High Similarity	NPC296957
0.8614	High Similarity	NPC258644
0.8606	High Similarity	NPC148938
0.8606	High Similarity	NPC478238
0.8605	High Similarity	NPC260263
0.8605	High Similarity	NPC28589
0.8605	High Similarity	NPC248593
0.8598	High Similarity	NPC67654
0.8598	High Similarity	NPC153008
0.8598	High Similarity	NPC148497
0.8598	High Similarity	NPC292460
0.8596	High Similarity	NPC471287
0.8589	High Similarity	NPC472406
0.8588	High Similarity	NPC113093
0.8588	High Similarity	NPC67450
0.8588	High Similarity	NPC155264
0.8588	High Similarity	NPC210460
0.8588	High Similarity	NPC193881
0.858	High Similarity	NPC15819
0.858	High Similarity	NPC1755
0.858	High Similarity	NPC470772
0.858	High Similarity	NPC124038
0.858	High Similarity	NPC179464
0.858	High Similarity	NPC133065
0.858	High Similarity	NPC1706
0.858	High Similarity	NPC263092
0.858	High Similarity	NPC472582
0.858	High Similarity	NPC59295
0.858	High Similarity	NPC109180
0.858	High Similarity	NPC306788
0.858	High Similarity	NPC472581
0.858	High Similarity	NPC39305
0.858	High Similarity	NPC91288
0.858	High Similarity	NPC471286
0.8571	High Similarity	NPC45124
0.8571	High Similarity	NPC470756
0.8571	High Similarity	NPC74854
0.8571	High Similarity	NPC309335
0.8571	High Similarity	NPC296540
0.8571	High Similarity	NPC258331
0.8571	High Similarity	NPC30655
0.8571	High Similarity	NPC190572
0.8571	High Similarity	NPC216092
0.8563	High Similarity	NPC40583
0.8563	High Similarity	NPC476349
0.8563	High Similarity	NPC33320
0.8563	High Similarity	NPC476350
0.8555	High Similarity	NPC65885
0.8547	High Similarity	NPC51404
0.8545	High Similarity	NPC478213
0.8545	High Similarity	NPC122365
0.8545	High Similarity	NPC1477
0.8545	High Similarity	NPC235333
0.8545	High Similarity	NPC279930
0.8545	High Similarity	NPC213608
0.8545	High Similarity	NPC41719
0.8545	High Similarity	NPC472462
0.8539	High Similarity	NPC73703
0.8538	High Similarity	NPC186392
0.8538	High Similarity	NPC471288
0.8538	High Similarity	NPC50394
0.8538	High Similarity	NPC42892
0.8537	High Similarity	NPC115324
0.8537	High Similarity	NPC156244
0.8537	High Similarity	NPC472407
0.8529	High Similarity	NPC108433
0.8529	High Similarity	NPC165720
0.8529	High Similarity	NPC39306
0.8529	High Similarity	NPC45449
0.8529	High Similarity	NPC472277
0.8528	High Similarity	NPC39929
0.8528	High Similarity	NPC296030
0.8521	High Similarity	NPC81679
0.8521	High Similarity	NPC234536
0.8521	High Similarity	NPC19948
0.8521	High Similarity	NPC478199
0.8521	High Similarity	NPC238995
0.8521	High Similarity	NPC302741
0.8521	High Similarity	NPC78612
0.8519	High Similarity	NPC12148
0.8519	High Similarity	NPC130581
0.8514	High Similarity	NPC67302
0.8512	High Similarity	NPC474770
0.8512	High Similarity	NPC328102

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC157522 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	336
0.1-0.2	903
0.2-0.3	1746
0.3-0.4	2699
0.4-0.5	1996
0.5-0.6	968
0.6-0.7	372
0.7-0.8	115
0.8-0.85	22
0.85-0.9	4
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8795	High Similarity	NPD1247	Approved
0.8663	High Similarity	NPD6559	Discontinued
0.8647	High Similarity	NPD3818	Discontinued
0.8563	High Similarity	NPD919	Approved
0.8443	Intermediate Similarity	NPD3882	Suspended
0.8373	Intermediate Similarity	NPD1934	Approved
0.8323	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8294	Intermediate Similarity	NPD5494	Approved
0.8293	Intermediate Similarity	NPD920	Approved
0.8229	Intermediate Similarity	NPD7074	Phase 3
0.8214	Intermediate Similarity	NPD2801	Approved
0.8171	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD7054	Approved
0.815	Intermediate Similarity	NPD3926	Phase 2
0.8125	Intermediate Similarity	NPD7472	Approved
0.8095	Intermediate Similarity	NPD7411	Suspended
0.8092	Intermediate Similarity	NPD6232	Discontinued
0.8072	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.807	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8059	Intermediate Similarity	NPD3817	Phase 2
0.8057	Intermediate Similarity	NPD7473	Discontinued
0.8049	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6166	Phase 2
0.8	Intermediate Similarity	NPD1511	Approved
0.8	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD7808	Phase 3
0.7989	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7978	Intermediate Similarity	NPD6797	Phase 2
0.7966	Intermediate Similarity	NPD5844	Phase 1
0.7952	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD7251	Discontinued
0.7907	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD1512	Approved
0.7895	Intermediate Similarity	NPD7819	Suspended
0.7895	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD1243	Approved
0.7865	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD7075	Discontinued
0.7861	Intermediate Similarity	NPD3749	Approved
0.7849	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD7199	Phase 2
0.7824	Intermediate Similarity	NPD4380	Phase 2
0.7805	Intermediate Similarity	NPD1549	Phase 2
0.7803	Intermediate Similarity	NPD4965	Approved
0.7803	Intermediate Similarity	NPD4966	Approved
0.7803	Intermediate Similarity	NPD4967	Phase 2
0.7797	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD6799	Approved
0.7758	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD2344	Approved
0.7744	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD6801	Discontinued
0.773	Intermediate Similarity	NPD1510	Phase 2
0.7714	Intermediate Similarity	NPD6234	Discontinued
0.7702	Intermediate Similarity	NPD1240	Approved
0.7683	Intermediate Similarity	NPD2796	Approved
0.7651	Intermediate Similarity	NPD2800	Approved
0.7636	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD2533	Approved
0.7633	Intermediate Similarity	NPD2534	Approved
0.7633	Intermediate Similarity	NPD2532	Approved
0.763	Intermediate Similarity	NPD37	Approved
0.7627	Intermediate Similarity	NPD6959	Discontinued
0.7616	Intermediate Similarity	NPD6599	Discontinued
0.7607	Intermediate Similarity	NPD1607	Approved
0.76	Intermediate Similarity	NPD7768	Phase 2
0.7586	Intermediate Similarity	NPD1465	Phase 2
0.7576	Intermediate Similarity	NPD1551	Phase 2
0.756	Intermediate Similarity	NPD2309	Approved
0.7558	Intermediate Similarity	NPD3226	Approved
0.7546	Intermediate Similarity	NPD447	Suspended
0.754	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD943	Approved
0.747	Intermediate Similarity	NPD2935	Discontinued
0.7443	Intermediate Similarity	NPD5402	Approved
0.7439	Intermediate Similarity	NPD1933	Approved
0.7433	Intermediate Similarity	NPD8434	Phase 2
0.7418	Intermediate Similarity	NPD7228	Approved
0.7418	Intermediate Similarity	NPD3751	Discontinued
0.7381	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.738	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD230	Phase 1
0.7322	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD2799	Discontinued
0.7297	Intermediate Similarity	NPD5953	Discontinued
0.7294	Intermediate Similarity	NPD3750	Approved
0.7283	Intermediate Similarity	NPD7286	Phase 2
0.7277	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD8313	Approved
0.7273	Intermediate Similarity	NPD8312	Approved
0.7256	Intermediate Similarity	NPD2313	Discontinued
0.7256	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD5403	Approved
0.7225	Intermediate Similarity	NPD5401	Approved
0.7219	Intermediate Similarity	NPD1471	Phase 3
0.7219	Intermediate Similarity	NPD2346	Discontinued
0.7198	Intermediate Similarity	NPD3787	Discontinued
0.7198	Intermediate Similarity	NPD7229	Phase 3
0.7193	Intermediate Similarity	NPD4628	Phase 3
0.7178	Intermediate Similarity	NPD9494	Approved
0.7166	Intermediate Similarity	NPD7240	Approved
0.7164	Intermediate Similarity	NPD8151	Discontinued
0.7159	Intermediate Similarity	NPD7458	Discontinued
0.7128	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7104	Intermediate Similarity	NPD5710	Approved
0.7104	Intermediate Similarity	NPD6808	Phase 2
0.7104	Intermediate Similarity	NPD5711	Approved
0.7102	Intermediate Similarity	NPD1653	Approved
0.7101	Intermediate Similarity	NPD3748	Approved
0.7101	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD5760	Phase 2
0.7095	Intermediate Similarity	NPD5761	Phase 2
0.7074	Intermediate Similarity	NPD7685	Pre-registration
0.7066	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD1613	Approved
0.7065	Intermediate Similarity	NPD5242	Approved
0.7056	Intermediate Similarity	NPD2296	Approved
0.7043	Intermediate Similarity	NPD2163	Approved
0.7035	Intermediate Similarity	NPD5005	Approved
0.7035	Intermediate Similarity	NPD5006	Approved
0.7033	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD2403	Approved
0.7024	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6780	Approved
0.702	Intermediate Similarity	NPD6777	Approved
0.702	Intermediate Similarity	NPD6782	Approved
0.702	Intermediate Similarity	NPD6781	Approved
0.702	Intermediate Similarity	NPD6776	Approved
0.702	Intermediate Similarity	NPD6779	Approved
0.702	Intermediate Similarity	NPD6778	Approved
0.7	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8455	Phase 2
0.6995	Remote Similarity	NPD4287	Approved
0.6988	Remote Similarity	NPD3027	Phase 3
0.6982	Remote Similarity	NPD6651	Approved
0.698	Remote Similarity	NPD7584	Approved
0.6971	Remote Similarity	NPD7390	Discontinued
0.697	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6965	Remote Similarity	NPD7870	Phase 2
0.6965	Remote Similarity	NPD7871	Phase 2
0.6963	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD1203	Approved
0.6944	Remote Similarity	NPD6279	Approved
0.6944	Remote Similarity	NPD6280	Approved
0.6932	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6832	Phase 2
0.6927	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6927	Remote Similarity	NPD7783	Phase 2
0.6919	Remote Similarity	NPD4420	Approved
0.6915	Remote Similarity	NPD7696	Phase 3
0.6915	Remote Similarity	NPD7698	Approved
0.6915	Remote Similarity	NPD7435	Discontinued
0.6915	Remote Similarity	NPD7697	Approved
0.6909	Remote Similarity	NPD2798	Approved
0.6889	Remote Similarity	NPD6386	Approved
0.6889	Remote Similarity	NPD6385	Approved
0.6878	Remote Similarity	NPD1729	Discontinued
0.6872	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD9717	Approved
0.6869	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD5353	Approved
0.6845	Remote Similarity	NPD3268	Approved
0.6845	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD7028	Phase 2
0.6832	Remote Similarity	NPD7680	Approved
0.681	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6802	Remote Similarity	NPD7033	Discontinued
0.68	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD6823	Phase 2
0.678	Remote Similarity	NPD4357	Discontinued
0.678	Remote Similarity	NPD7701	Phase 2
0.6768	Remote Similarity	NPD1608	Approved
0.6768	Remote Similarity	NPD6534	Approved
0.6768	Remote Similarity	NPD6535	Approved
0.6763	Remote Similarity	NPD6100	Approved
0.6763	Remote Similarity	NPD6099	Approved
0.6761	Remote Similarity	NPD6190	Approved
0.6755	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD3764	Approved
0.6746	Remote Similarity	NPD411	Approved
0.6743	Remote Similarity	NPD2654	Approved
0.6734	Remote Similarity	NPD4361	Phase 2
0.6734	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6729	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD9268	Approved
0.6727	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD4908	Phase 1
0.6721	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD6765	Approved

Structure

NPC157522 OpenBabel07101719512D 25 28 0 0 0 0 0 0 0 0999 V2000 3.6720 0.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 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 22 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10947732
ChEMBL	CHEMBL573847
ZINC

Physicochemical Properties

Molecular Weight:	338.08
ALogP:	-0.9744
MLogP:	2.89
XLogP:	2.833
# Rotatable Bonds:	6
Polar Surface Area:	78.13
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	25

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