NPASS Natural Product

Natural Product: NPC62518

Natural Product ID:	NPC62518
Common Name:	Irisolone
IUPAC Name:	7-(4-hydroxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
Synonyms:	Irisolone
Molecular Formula:	C17H12O6
Standard InCHIKey:	RSSZOUXCQUJNKL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H12O6/c1-20-17-14-12(6-13-16(17)23-8-22-13)21-7-11(15(14)19)9-2-4-10(18)5-3-9/h2-7,18H,8H2,1H3
Canonical SMILES:	COc1c2OCOc2cc2c1c(=O)c(co2)c1ccc(cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28672	Ficus cunia	Species	Ficidae	Eukaryota	UNPD*
NPO29071	Anacardium giganteum	Species	Anacardiaceae	Eukaryota	UNPD*
NPO28328	Cortispongilla barroisi	Species	Malawispongiidae	Eukaryota	UNPD*
NPO22882	Biancaea millettii	Species	Fabaceae	Eukaryota	UNPD*
NPO28689	Armillaria mellea	Species	Physalacriaceae	Eukaryota	UNPD*
NPO28647	Fleischmannia deborabellae	Species	Asteraceae	Eukaryota	UNPD*
NPO28761	Tricholoma populinum	Species	Tricholomataceae	Eukaryota	UNPD*
NPO28624	Canthium gilfillanii	Species	Rubiaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	0	%	3379415

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 NPC62518 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	303
0.1-0.2	1248
0.2-0.3	2477
0.3-0.4	6172
0.4-0.5	6902
0.5-0.6	2563
0.6-0.7	3551
0.7-0.8	4577
0.8-0.85	1983
0.85-0.9	947
0.9-0.95	154
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC215375
0.9933	High Similarity	NPC167595
0.9868	High Similarity	NPC295009
0.9868	High Similarity	NPC260640
0.9803	High Similarity	NPC225624
0.9803	High Similarity	NPC285973
0.9667	High Similarity	NPC104728
0.9667	High Similarity	NPC153008
0.9667	High Similarity	NPC35544
0.9667	High Similarity	NPC148497
0.9603	High Similarity	NPC478213
0.9533	High Similarity	NPC156953
0.9474	High Similarity	NPC57211
0.947	High Similarity	NPC262623
0.947	High Similarity	NPC279061
0.9423	High Similarity	NPC469575
0.9412	High Similarity	NPC478238
0.9408	High Similarity	NPC100971
0.9408	High Similarity	NPC52623
0.9408	High Similarity	NPC291802
0.9408	High Similarity	NPC245382
0.9408	High Similarity	NPC209487
0.9408	High Similarity	NPC269451
0.9408	High Similarity	NPC216769
0.9408	High Similarity	NPC35763
0.9408	High Similarity	NPC121522
0.9408	High Similarity	NPC131266
0.9408	High Similarity	NPC181209
0.9408	High Similarity	NPC100263
0.9404	High Similarity	NPC239363
0.9404	High Similarity	NPC234152
0.9363	High Similarity	NPC470178
0.9359	High Similarity	NPC162668
0.9346	High Similarity	NPC124714
0.9342	High Similarity	NPC45291
0.9342	High Similarity	NPC19980
0.9342	High Similarity	NPC288316
0.9295	High Similarity	NPC269906
0.929	High Similarity	NPC474990
0.9286	High Similarity	NPC39184
0.9281	High Similarity	NPC292460
0.9276	High Similarity	NPC10467
0.9267	High Similarity	NPC12377
0.9255	High Similarity	NPC223375
0.9255	High Similarity	NPC475825
0.9236	High Similarity	NPC94155
0.9221	High Similarity	NPC244371
0.9221	High Similarity	NPC280937
0.9221	High Similarity	NPC250557
0.9211	High Similarity	NPC40290
0.9211	High Similarity	NPC139293
0.9211	High Similarity	NPC264550
0.9211	High Similarity	NPC69430
0.9211	High Similarity	NPC195763
0.9211	High Similarity	NPC264289
0.9211	High Similarity	NPC333691
0.9211	High Similarity	NPC200060
0.9211	High Similarity	NPC142876
0.9205	High Similarity	NPC119660
0.9205	High Similarity	NPC93034
0.92	High Similarity	NPC224687
0.9193	High Similarity	NPC105511
0.9187	High Similarity	NPC76482
0.9187	High Similarity	NPC42892
0.9167	High Similarity	NPC258644
0.9161	High Similarity	NPC130589
0.9161	High Similarity	NPC18954
0.9161	High Similarity	NPC134287
0.9156	High Similarity	NPC68882
0.915	High Similarity	NPC306821
0.9145	High Similarity	NPC194653
0.9145	High Similarity	NPC287395
0.9145	High Similarity	NPC183655
0.9145	High Similarity	NPC218490
0.9145	High Similarity	NPC254702
0.9145	High Similarity	NPC139364
0.9145	High Similarity	NPC80710
0.9145	High Similarity	NPC203747
0.9139	High Similarity	NPC120924
0.9139	High Similarity	NPC216314
0.9139	High Similarity	NPC88345
0.9139	High Similarity	NPC195919
0.9136	High Similarity	NPC205076
0.9136	High Similarity	NPC307518
0.9136	High Similarity	NPC48773
0.913	High Similarity	NPC471287
0.9125	High Similarity	NPC113093
0.9119	High Similarity	NPC110257
0.9114	High Similarity	NPC470756
0.9097	High Similarity	NPC471981
0.9097	High Similarity	NPC472915
0.9091	High Similarity	NPC208043
0.9091	High Similarity	NPC117579
0.9091	High Similarity	NPC226973
0.9091	High Similarity	NPC308451
0.9091	High Similarity	NPC149614
0.9085	High Similarity	NPC102003
0.9085	High Similarity	NPC92722
0.9079	High Similarity	NPC188074
0.9079	High Similarity	NPC125449
0.9074	High Similarity	NPC212748
0.9074	High Similarity	NPC224462
0.9074	High Similarity	NPC44558
0.9073	High Similarity	NPC296575
0.9068	High Similarity	NPC471288
0.9068	High Similarity	NPC135345
0.9057	High Similarity	NPC81679
0.9057	High Similarity	NPC125991
0.9057	High Similarity	NPC478199
0.9057	High Similarity	NPC18284
0.9057	High Similarity	NPC273021
0.9045	High Similarity	NPC181960
0.9045	High Similarity	NPC78103
0.9045	High Similarity	NPC210084
0.9045	High Similarity	NPC99597
0.9045	High Similarity	NPC476981
0.9038	High Similarity	NPC213622
0.9038	High Similarity	NPC472909
0.9038	High Similarity	NPC37392
0.9038	High Similarity	NPC256612
0.9038	High Similarity	NPC2928
0.9038	High Similarity	NPC20830
0.9032	High Similarity	NPC131624
0.9032	High Similarity	NPC275722
0.9032	High Similarity	NPC212678
0.9032	High Similarity	NPC188203
0.9032	High Similarity	NPC83508
0.9032	High Similarity	NPC239128
0.9032	High Similarity	NPC156222
0.9032	High Similarity	NPC187498
0.9032	High Similarity	NPC100887
0.9032	High Similarity	NPC198826
0.9032	High Similarity	NPC301323
0.9032	High Similarity	NPC241498
0.9032	High Similarity	NPC275836
0.9032	High Similarity	NPC25270
0.9032	High Similarity	NPC71334
0.9032	High Similarity	NPC222830
0.9032	High Similarity	NPC301123
0.9032	High Similarity	NPC256283
0.9032	High Similarity	NPC162313
0.9032	High Similarity	NPC57030
0.9032	High Similarity	NPC293183
0.9032	High Similarity	NPC120163
0.9026	High Similarity	NPC179183
0.9024	High Similarity	NPC290304
0.9024	High Similarity	NPC236327
0.9024	High Similarity	NPC472607
0.902	High Similarity	NPC15329
0.902	High Similarity	NPC131451
0.9018	High Similarity	NPC235575
0.9013	High Similarity	NPC143903
0.9013	High Similarity	NPC226987
0.9012	High Similarity	NPC58053
0.9012	High Similarity	NPC472383
0.9012	High Similarity	NPC226294
0.9012	High Similarity	NPC186807
0.9012	High Similarity	NPC201292
0.9012	High Similarity	NPC105025
0.9012	High Similarity	NPC475942
0.9012	High Similarity	NPC93337
0.9012	High Similarity	NPC472381
0.9012	High Similarity	NPC469931
0.9012	High Similarity	NPC211309
0.9012	High Similarity	NPC45638
0.9007	High Similarity	NPC182842
0.8994	High Similarity	NPC471290
0.8987	High Similarity	NPC257914
0.8987	High Similarity	NPC104459
0.8987	High Similarity	NPC238405
0.8981	High Similarity	NPC235165
0.8981	High Similarity	NPC45131
0.8981	High Similarity	NPC255106
0.8981	High Similarity	NPC472916
0.8974	High Similarity	NPC279930
0.8974	High Similarity	NPC292214
0.8974	High Similarity	NPC145379
0.8974	High Similarity	NPC47781
0.8974	High Similarity	NPC274327
0.8974	High Similarity	NPC255350
0.8974	High Similarity	NPC88645
0.8974	High Similarity	NPC183878
0.8974	High Similarity	NPC86485
0.8974	High Similarity	NPC231018
0.8974	High Similarity	NPC160951
0.8974	High Similarity	NPC271779
0.8974	High Similarity	NPC176775
0.8974	High Similarity	NPC206238
0.8974	High Similarity	NPC22519
0.8974	High Similarity	NPC69394
0.8974	High Similarity	NPC167091
0.897	High Similarity	NPC257714
0.897	High Similarity	NPC156635
0.8968	High Similarity	NPC256406
0.8961	High Similarity	NPC328119
0.8957	High Similarity	NPC21190
0.8957	High Similarity	NPC34287
0.8957	High Similarity	NPC183357
0.8957	High Similarity	NPC22195
0.8957	High Similarity	NPC474434

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC62518 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	312
0.1-0.2	868
0.2-0.3	1635
0.3-0.4	2670
0.4-0.5	1950
0.5-0.6	1120
0.6-0.7	427
0.7-0.8	134
0.8-0.85	31
0.85-0.9	13
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9187	High Similarity	NPD3818	Discontinued
0.8974	High Similarity	NPD2801	Approved
0.879	High Similarity	NPD1934	Approved
0.8742	High Similarity	NPD3882	Suspended
0.8683	High Similarity	NPD4338	Clinical (unspecified phase)
0.8667	High Similarity	NPD7054	Approved
0.8614	High Similarity	NPD7472	Approved
0.8614	High Similarity	NPD7074	Phase 3
0.86	High Similarity	NPD1510	Phase 2
0.859	High Similarity	NPD6980	Clinical (unspecified phase)
0.858	High Similarity	NPD5494	Approved
0.8571	High Similarity	NPD4381	Clinical (unspecified phase)
0.8516	High Similarity	NPD1511	Approved
0.85	High Similarity	NPD2393	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD7808	Phase 3
0.8452	Intermediate Similarity	NPD6797	Phase 2
0.8447	Intermediate Similarity	NPD3817	Phase 2
0.8408	Intermediate Similarity	NPD1512	Approved
0.8402	Intermediate Similarity	NPD7251	Discontinued
0.8364	Intermediate Similarity	NPD6232	Discontinued
0.8333	Intermediate Similarity	NPD1240	Approved
0.8323	Intermediate Similarity	NPD7473	Discontinued
0.8313	Intermediate Similarity	NPD4380	Phase 2
0.8303	Intermediate Similarity	NPD1247	Approved
0.8263	Intermediate Similarity	NPD6166	Phase 2
0.8263	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8263	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8228	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8224	Intermediate Similarity	NPD1607	Approved
0.8205	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8194	Intermediate Similarity	NPD1549	Phase 2
0.8187	Intermediate Similarity	NPD6559	Discontinued
0.8171	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8098	Intermediate Similarity	NPD37	Approved
0.8092	Intermediate Similarity	NPD943	Approved
0.8072	Intermediate Similarity	NPD919	Approved
0.8065	Intermediate Similarity	NPD2796	Approved
0.8065	Intermediate Similarity	NPD2935	Discontinued
0.8012	Intermediate Similarity	NPD7075	Discontinued
0.8012	Intermediate Similarity	NPD5844	Phase 1
0.8	Intermediate Similarity	NPD5402	Approved
0.7964	Intermediate Similarity	NPD6234	Discontinued
0.7962	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD4966	Approved
0.7952	Intermediate Similarity	NPD4965	Approved
0.7952	Intermediate Similarity	NPD4967	Phase 2
0.7939	Intermediate Similarity	NPD7819	Suspended
0.7939	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD6799	Approved
0.7888	Intermediate Similarity	NPD2532	Approved
0.7888	Intermediate Similarity	NPD2534	Approved
0.7888	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD2533	Approved
0.7882	Intermediate Similarity	NPD3926	Phase 2
0.7879	Intermediate Similarity	NPD6801	Discontinued
0.787	Intermediate Similarity	NPD7199	Phase 2
0.7865	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD1465	Phase 2
0.7818	Intermediate Similarity	NPD7411	Suspended
0.7806	Intermediate Similarity	NPD230	Phase 1
0.7798	Intermediate Similarity	NPD3749	Approved
0.7797	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD920	Approved
0.7778	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7758	Intermediate Similarity	NPD6599	Discontinued
0.775	Intermediate Similarity	NPD3750	Approved
0.7744	Intermediate Similarity	NPD1653	Approved
0.7714	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD1933	Approved
0.7692	Intermediate Similarity	NPD447	Suspended
0.7688	Intermediate Similarity	NPD2800	Approved
0.7679	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD7685	Pre-registration
0.7669	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD3751	Discontinued
0.7644	Intermediate Similarity	NPD7228	Approved
0.761	Intermediate Similarity	NPD1551	Phase 2
0.7582	Intermediate Similarity	NPD2798	Approved
0.7578	Intermediate Similarity	NPD1243	Approved
0.7576	Intermediate Similarity	NPD5403	Approved
0.7562	Intermediate Similarity	NPD2344	Approved
0.7561	Intermediate Similarity	NPD5401	Approved
0.7558	Intermediate Similarity	NPD6959	Discontinued
0.7548	Intermediate Similarity	NPD3027	Phase 3
0.7547	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD9494	Approved
0.7529	Intermediate Similarity	NPD7768	Phase 2
0.7529	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD6777	Approved
0.7487	Intermediate Similarity	NPD6779	Approved
0.7487	Intermediate Similarity	NPD6782	Approved
0.7487	Intermediate Similarity	NPD6778	Approved
0.7487	Intermediate Similarity	NPD6780	Approved
0.7487	Intermediate Similarity	NPD6776	Approved
0.7487	Intermediate Similarity	NPD6781	Approved
0.7485	Intermediate Similarity	NPD7458	Discontinued
0.7469	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD3748	Approved
0.7414	Intermediate Similarity	NPD3787	Discontinued
0.7405	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD1613	Approved
0.7389	Intermediate Similarity	NPD2313	Discontinued
0.7389	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD3226	Approved
0.7378	Intermediate Similarity	NPD6190	Approved
0.7378	Intermediate Similarity	NPD2309	Approved
0.7372	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD5242	Approved
0.7368	Intermediate Similarity	NPD7698	Approved
0.7368	Intermediate Similarity	NPD7696	Phase 3
0.7368	Intermediate Similarity	NPD7435	Discontinued
0.7368	Intermediate Similarity	NPD7697	Approved
0.7333	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD7870	Phase 2
0.733	Intermediate Similarity	NPD7871	Phase 2
0.7318	Intermediate Similarity	NPD5953	Discontinued
0.7317	Intermediate Similarity	NPD4628	Phase 3
0.7314	Intermediate Similarity	NPD5711	Approved
0.7314	Intermediate Similarity	NPD5710	Approved
0.7312	Intermediate Similarity	NPD6651	Approved
0.7308	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7286	Phase 2
0.7302	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD8312	Approved
0.7293	Intermediate Similarity	NPD8313	Approved
0.7278	Intermediate Similarity	NPD7240	Approved
0.7273	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD8151	Discontinued
0.7239	Intermediate Similarity	NPD2346	Discontinued
0.7225	Intermediate Similarity	NPD6823	Phase 2
0.7225	Intermediate Similarity	NPD5006	Approved
0.7225	Intermediate Similarity	NPD5005	Approved
0.7222	Intermediate Similarity	NPD2799	Discontinued
0.7219	Intermediate Similarity	NPD6535	Approved
0.7219	Intermediate Similarity	NPD6534	Approved
0.7216	Intermediate Similarity	NPD7701	Phase 2
0.7208	Intermediate Similarity	NPD9269	Phase 2
0.7193	Intermediate Similarity	NPD6386	Approved
0.7193	Intermediate Similarity	NPD6385	Approved
0.7186	Intermediate Similarity	NPD7390	Discontinued
0.7186	Intermediate Similarity	NPD4357	Discontinued
0.7179	Intermediate Similarity	NPD1203	Approved
0.7174	Intermediate Similarity	NPD8434	Phase 2
0.7171	Intermediate Similarity	NPD9268	Approved
0.717	Intermediate Similarity	NPD3764	Approved
0.7168	Intermediate Similarity	NPD5353	Approved
0.7165	Intermediate Similarity	NPD7584	Approved
0.7158	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD2654	Approved
0.7143	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7874	Approved
0.7135	Intermediate Similarity	NPD7028	Phase 2
0.7134	Intermediate Similarity	NPD7266	Discontinued
0.7117	Intermediate Similarity	NPD7033	Discontinued
0.7107	Intermediate Similarity	NPD7801	Approved
0.7105	Intermediate Similarity	NPD4420	Approved
0.7105	Intermediate Similarity	NPD7700	Phase 2
0.7105	Intermediate Similarity	NPD7699	Phase 2
0.7073	Intermediate Similarity	NPD6099	Approved
0.7073	Intermediate Similarity	NPD6100	Approved
0.707	Intermediate Similarity	NPD1470	Approved
0.7052	Intermediate Similarity	NPD6844	Discontinued
0.7044	Intermediate Similarity	NPD6832	Phase 2
0.7039	Intermediate Similarity	NPD5536	Phase 2
0.7032	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD3705	Approved
0.7022	Intermediate Similarity	NPD7229	Phase 3
0.702	Intermediate Similarity	NPD7783	Phase 2
0.702	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD4308	Phase 3
0.7006	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD9545	Approved
0.6993	Remote Similarity	NPD1548	Phase 1
0.6989	Remote Similarity	NPD8150	Discontinued
0.6987	Remote Similarity	NPD9717	Approved
0.6984	Remote Similarity	NPD6212	Phase 3
0.6984	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD6213	Phase 3
0.6981	Remote Similarity	NPD3018	Phase 2
0.6974	Remote Similarity	NPD9493	Approved
0.6963	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD7549	Discontinued
0.6957	Remote Similarity	NPD3268	Approved
0.6944	Remote Similarity	NPD2403	Approved
0.6941	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD4908	Phase 1
0.6928	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD1610	Phase 2
0.6923	Remote Similarity	NPD422	Phase 1
0.6923	Remote Similarity	NPD1201	Approved
0.6915	Remote Similarity	NPD4287	Approved

Structure

CID62518 OpenBabel06191715402D 23 26 0 0 0 0 0 0 0 0999 V2000 -0.9511 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0132 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8793 1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 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 20 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	165103
ChEMBL	CHEMBL486826
ZINC

Physicochemical Properties

Molecular Weight:	312.06
ALogP:	-1.4815
MLogP:	2.67
XLogP:	2.033
# Rotatable Bonds:	4
Polar Surface Area:	74.22
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	23

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