NPASS Natural Product

Natural Product: NPC132111

Natural Product ID:	NPC132111
Common Name:	(+/-)-Fukugiside
IUPAC Name:	8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms:	(+/-)-Fukugiside
Molecular Formula:	C36H30O16
Standard InCHIKey:	XUDCXSSDAZIAPT-YWYCBELZSA-N
Standard InCHI:	InChI=1S/C36H30O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-11,25,29-30,32-34,36-42,44-45,47-48H,12H2/t25-,29?,30-,32+,33-,34?,36-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2C2C(Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO21424	Garcinia xanthochymus	Species	Clusiaceae	Eukaryota	fruits	PMID[15787435]
NPO10980	Petasites japonicus	Species	Asteraceae	Eukaryota		TCMID*
NPO22337	Garcinia dulcis	Species	Clusiaceae	Eukaryota		TCMID*
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota		TCMID*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	116000	nM	15787435
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	200000	nM	15787435

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 NPC132111 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	380
0.1-0.2	1344
0.2-0.3	2604
0.3-0.4	6090
0.4-0.5	6232
0.5-0.6	3641
0.6-0.7	3714
0.7-0.8	4237
0.8-0.85	1602
0.85-0.9	787
0.9-0.95	253
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9706	High Similarity	NPC318119
0.9647	High Similarity	NPC321916
0.9593	High Similarity	NPC179947
0.9538	High Similarity	NPC473618
0.9521	High Similarity	NPC218488
0.948	High Similarity	NPC64755
0.9477	High Similarity	NPC49690
0.9429	High Similarity	NPC264302
0.9408	High Similarity	NPC168789
0.9408	High Similarity	NPC25724
0.9405	High Similarity	NPC150767
0.9405	High Similarity	NPC78734
0.9364	High Similarity	NPC231254
0.9349	High Similarity	NPC186847
0.9349	High Similarity	NPC257667
0.9349	High Similarity	NPC256760
0.9349	High Similarity	NPC472454
0.9341	High Similarity	NPC320741
0.9341	High Similarity	NPC171985
0.9341	High Similarity	NPC224851
0.9341	High Similarity	NPC8856
0.9306	High Similarity	NPC297503
0.9306	High Similarity	NPC97119
0.9306	High Similarity	NPC135831
0.9302	High Similarity	NPC324742
0.9298	High Similarity	NPC255799
0.9294	High Similarity	NPC208668
0.9257	High Similarity	NPC65489
0.924	High Similarity	NPC294629
0.9235	High Similarity	NPC3583
0.9235	High Similarity	NPC47140
0.9235	High Similarity	NPC259152
0.9235	High Similarity	NPC180918
0.9235	High Similarity	NPC67134
0.9231	High Similarity	NPC86008
0.9231	High Similarity	NPC107627
0.9231	High Similarity	NPC105283
0.9231	High Similarity	NPC475212
0.9226	High Similarity	NPC210073
0.9226	High Similarity	NPC115674
0.9222	High Similarity	NPC29830
0.9191	High Similarity	NPC471030
0.9176	High Similarity	NPC156869
0.9176	High Similarity	NPC231194
0.9176	High Similarity	NPC254855
0.9176	High Similarity	NPC136042
0.9176	High Similarity	NPC67105
0.9176	High Similarity	NPC285197
0.9176	High Similarity	NPC67326
0.9176	High Similarity	NPC51326
0.9176	High Similarity	NPC255157
0.9176	High Similarity	NPC29958
0.9176	High Similarity	NPC259896
0.9172	High Similarity	NPC477502
0.9172	High Similarity	NPC275454
0.9172	High Similarity	NPC45400
0.9162	High Similarity	NPC77660
0.9162	High Similarity	NPC189142
0.9148	High Similarity	NPC97817
0.9148	High Similarity	NPC105591
0.9148	High Similarity	NPC72554
0.9148	High Similarity	NPC30011
0.9143	High Similarity	NPC148710
0.9138	High Similarity	NPC469371
0.9133	High Similarity	NPC476618
0.9133	High Similarity	NPC476619
0.9133	High Similarity	NPC265380
0.9133	High Similarity	NPC113836
0.9133	High Similarity	NPC476623
0.9133	High Similarity	NPC476621
0.9133	High Similarity	NPC37668
0.9133	High Similarity	NPC476620
0.9133	High Similarity	NPC476622
0.9133	High Similarity	NPC253521
0.9128	High Similarity	NPC472607
0.9128	High Similarity	NPC108202
0.9128	High Similarity	NPC253685
0.9128	High Similarity	NPC198199
0.9123	High Similarity	NPC65333
0.9123	High Similarity	NPC301683
0.9123	High Similarity	NPC155877
0.9123	High Similarity	NPC471725
0.9123	High Similarity	NPC60735
0.9123	High Similarity	NPC176740
0.9123	High Similarity	NPC26230
0.9123	High Similarity	NPC203259
0.9123	High Similarity	NPC471748
0.9123	High Similarity	NPC134532
0.9123	High Similarity	NPC33054
0.9118	High Similarity	NPC209296
0.9118	High Similarity	NPC112755
0.9118	High Similarity	NPC471457
0.9118	High Similarity	NPC43587
0.9118	High Similarity	NPC170675
0.9118	High Similarity	NPC227508
0.9118	High Similarity	NPC195257
0.9118	High Similarity	NPC229687
0.9112	High Similarity	NPC5778
0.9112	High Similarity	NPC236934
0.9107	High Similarity	NPC168822
0.9107	High Similarity	NPC191306
0.9107	High Similarity	NPC19709
0.9107	High Similarity	NPC270335
0.9102	High Similarity	NPC47923
0.9091	High Similarity	NPC475220
0.9091	High Similarity	NPC87583
0.9091	High Similarity	NPC473686
0.9091	High Similarity	NPC474093
0.9091	High Similarity	NPC261623
0.9091	High Similarity	NPC221140
0.9091	High Similarity	NPC111490
0.9091	High Similarity	NPC104910
0.9091	High Similarity	NPC475352
0.9091	High Similarity	NPC229817
0.9086	High Similarity	NPC241781
0.9086	High Similarity	NPC470718
0.9086	High Similarity	NPC162394
0.9086	High Similarity	NPC156785
0.9086	High Similarity	NPC476203
0.908	High Similarity	NPC185275
0.9075	High Similarity	NPC202908
0.9075	High Similarity	NPC144097
0.9075	High Similarity	NPC219043
0.9075	High Similarity	NPC61904
0.9075	High Similarity	NPC14187
0.9075	High Similarity	NPC472992
0.9075	High Similarity	NPC122467
0.9075	High Similarity	NPC292019
0.9075	High Similarity	NPC8573
0.9075	High Similarity	NPC169733
0.9075	High Similarity	NPC470949
0.9075	High Similarity	NPC65563
0.9075	High Similarity	NPC472991
0.907	High Similarity	NPC472993
0.907	High Similarity	NPC88560
0.907	High Similarity	NPC239549
0.907	High Similarity	NPC204693
0.907	High Similarity	NPC175230
0.907	High Similarity	NPC51774
0.907	High Similarity	NPC172033
0.907	High Similarity	NPC236191
0.907	High Similarity	NPC98583
0.9066	High Similarity	NPC470450
0.9064	High Similarity	NPC204937
0.9064	High Similarity	NPC183357
0.9064	High Similarity	NPC21190
0.9064	High Similarity	NPC105095
0.9064	High Similarity	NPC44328
0.9064	High Similarity	NPC22195
0.9064	High Similarity	NPC95866
0.9064	High Similarity	NPC149011
0.9064	High Similarity	NPC177731
0.9064	High Similarity	NPC79056
0.9064	High Similarity	NPC471416
0.9064	High Similarity	NPC34287
0.9059	High Similarity	NPC260266
0.9059	High Similarity	NPC92565
0.9059	High Similarity	NPC229729
0.9059	High Similarity	NPC146792
0.9059	High Similarity	NPC160156
0.9059	High Similarity	NPC58716
0.9059	High Similarity	NPC45618
0.9053	High Similarity	NPC277205
0.9053	High Similarity	NPC22832
0.9053	High Similarity	NPC477840
0.9053	High Similarity	NPC165720
0.9053	High Similarity	NPC311830
0.9048	High Similarity	NPC127782
0.9048	High Similarity	NPC300537
0.9048	High Similarity	NPC44947
0.9048	High Similarity	NPC477841
0.9048	High Similarity	NPC219927
0.9048	High Similarity	NPC473043
0.9045	High Similarity	NPC472720
0.9045	High Similarity	NPC31208
0.9045	High Similarity	NPC201814
0.9045	High Similarity	NPC472721
0.9045	High Similarity	NPC160543
0.9045	High Similarity	NPC469652
0.9045	High Similarity	NPC472724
0.9045	High Similarity	NPC93065
0.904	High Similarity	NPC475179
0.9034	High Similarity	NPC75574
0.9034	High Similarity	NPC223860
0.9034	High Similarity	NPC470717
0.9034	High Similarity	NPC249560
0.9034	High Similarity	NPC460984
0.9034	High Similarity	NPC25946
0.9034	High Similarity	NPC470720
0.9034	High Similarity	NPC21359
0.9034	High Similarity	NPC275977
0.9034	High Similarity	NPC470713
0.9023	High Similarity	NPC267549
0.9023	High Similarity	NPC293626
0.9023	High Similarity	NPC258044
0.9023	High Similarity	NPC35167
0.9023	High Similarity	NPC251417
0.9023	High Similarity	NPC120952
0.9023	High Similarity	NPC472387
0.9023	High Similarity	NPC217387

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC132111 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	381
0.1-0.2	909
0.2-0.3	1808
0.3-0.4	2713
0.4-0.5	1849
0.5-0.6	970
0.6-0.7	364
0.7-0.8	128
0.8-0.85	21
0.85-0.9	12
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9176	High Similarity	NPD7472	Approved
0.9123	High Similarity	NPD6797	Phase 2
0.9118	High Similarity	NPD7054	Approved
0.907	High Similarity	NPD7251	Discontinued
0.9064	High Similarity	NPD7074	Phase 3
0.9017	High Similarity	NPD7808	Phase 3
0.8947	High Similarity	NPD3818	Discontinued
0.8895	High Similarity	NPD7804	Clinical (unspecified phase)
0.883	High Similarity	NPD6168	Clinical (unspecified phase)
0.883	High Similarity	NPD6167	Clinical (unspecified phase)
0.883	High Similarity	NPD6166	Phase 2
0.881	High Similarity	NPD4381	Clinical (unspecified phase)
0.88	High Similarity	NPD4338	Clinical (unspecified phase)
0.8793	High Similarity	NPD7993	Clinical (unspecified phase)
0.875	High Similarity	NPD8313	Approved
0.875	High Similarity	NPD8312	Approved
0.8631	High Similarity	NPD2393	Clinical (unspecified phase)
0.8529	High Similarity	NPD4868	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD1934	Approved
0.8452	Intermediate Similarity	NPD4380	Phase 2
0.8439	Intermediate Similarity	NPD6959	Discontinued
0.8363	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8324	Intermediate Similarity	NPD6559	Discontinued
0.8304	Intermediate Similarity	NPD2801	Approved
0.8304	Intermediate Similarity	NPD8455	Phase 2
0.8276	Intermediate Similarity	NPD5494	Approved
0.8216	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8207	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8204	Intermediate Similarity	NPD1511	Approved
0.8192	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8146	Intermediate Similarity	NPD7473	Discontinued
0.8144	Intermediate Similarity	NPD8151	Discontinued
0.8107	Intermediate Similarity	NPD1512	Approved
0.8101	Intermediate Similarity	NPD7228	Approved
0.8079	Intermediate Similarity	NPD6232	Discontinued
0.8057	Intermediate Similarity	NPD7075	Discontinued
0.8056	Intermediate Similarity	NPD5844	Phase 1
0.8046	Intermediate Similarity	NPD3817	Phase 2
0.8	Intermediate Similarity	NPD3882	Suspended
0.7989	Intermediate Similarity	NPD7819	Suspended
0.7977	Intermediate Similarity	NPD7411	Suspended
0.7941	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD6801	Discontinued
0.7898	Intermediate Similarity	NPD7768	Phase 2
0.7886	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7886	Intermediate Similarity	NPD1465	Phase 2
0.7877	Intermediate Similarity	NPD3787	Discontinued
0.7844	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7841	Intermediate Similarity	NPD5402	Approved
0.7826	Intermediate Similarity	NPD7685	Pre-registration
0.7824	Intermediate Similarity	NPD6780	Approved
0.7824	Intermediate Similarity	NPD6776	Approved
0.7824	Intermediate Similarity	NPD6779	Approved
0.7824	Intermediate Similarity	NPD6782	Approved
0.7824	Intermediate Similarity	NPD6781	Approved
0.7824	Intermediate Similarity	NPD6778	Approved
0.7824	Intermediate Similarity	NPD6777	Approved
0.7821	Intermediate Similarity	NPD7199	Phase 2
0.7809	Intermediate Similarity	NPD6234	Discontinued
0.7802	Intermediate Similarity	NPD3751	Discontinued
0.7798	Intermediate Similarity	NPD1549	Phase 2
0.7795	Intermediate Similarity	NPD7697	Approved
0.7795	Intermediate Similarity	NPD7698	Approved
0.7795	Intermediate Similarity	NPD7696	Phase 3
0.7789	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7789	Intermediate Similarity	NPD7783	Phase 2
0.7755	Intermediate Similarity	NPD7871	Phase 2
0.7755	Intermediate Similarity	NPD7870	Phase 2
0.7754	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD7240	Approved
0.7727	Intermediate Similarity	NPD37	Approved
0.7727	Intermediate Similarity	NPD7701	Phase 2
0.7704	Intermediate Similarity	NPD7435	Discontinued
0.7701	Intermediate Similarity	NPD1653	Approved
0.7697	Intermediate Similarity	NPD4966	Approved
0.7697	Intermediate Similarity	NPD4965	Approved
0.7697	Intermediate Similarity	NPD4967	Phase 2
0.7654	Intermediate Similarity	NPD3749	Approved
0.7644	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7644	Intermediate Similarity	NPD5403	Approved
0.7637	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7629	Intermediate Similarity	NPD7700	Phase 2
0.7629	Intermediate Similarity	NPD7699	Phase 2
0.7619	Intermediate Similarity	NPD1510	Phase 2
0.7612	Intermediate Similarity	NPD7801	Approved
0.7576	Intermediate Similarity	NPD8320	Phase 1
0.7576	Intermediate Similarity	NPD8319	Approved
0.7574	Intermediate Similarity	NPD2796	Approved
0.7565	Intermediate Similarity	NPD6535	Approved
0.7565	Intermediate Similarity	NPD6534	Approved
0.7563	Intermediate Similarity	NPD6823	Phase 2
0.7562	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD7874	Approved
0.7529	Intermediate Similarity	NPD5401	Approved
0.75	Intermediate Similarity	NPD7584	Approved
0.7485	Intermediate Similarity	NPD1613	Approved
0.7485	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD6799	Approved
0.7471	Intermediate Similarity	NPD7390	Discontinued
0.7458	Intermediate Similarity	NPD7458	Discontinued
0.7437	Intermediate Similarity	NPD7680	Approved
0.7435	Intermediate Similarity	NPD8150	Discontinued
0.7429	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD6599	Discontinued
0.7399	Intermediate Similarity	NPD3750	Approved
0.7398	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7384	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD943	Approved
0.7371	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD3926	Phase 2
0.7341	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD1247	Approved
0.7333	Intermediate Similarity	NPD6212	Phase 3
0.7333	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6213	Phase 3
0.733	Intermediate Similarity	NPD2533	Approved
0.733	Intermediate Similarity	NPD2534	Approved
0.733	Intermediate Similarity	NPD2532	Approved
0.733	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD7266	Discontinued
0.7323	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7322	Intermediate Similarity	NPD919	Approved
0.7299	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1240	Approved
0.7263	Intermediate Similarity	NPD3226	Approved
0.7263	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD6190	Approved
0.7254	Intermediate Similarity	NPD8434	Phase 2
0.7246	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6674	Discontinued
0.7241	Intermediate Similarity	NPD2800	Approved
0.7225	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD4363	Phase 3
0.7208	Intermediate Similarity	NPD4360	Phase 2
0.72	Intermediate Similarity	NPD4628	Phase 3
0.72	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD1607	Approved
0.7186	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD2935	Discontinued
0.7151	Intermediate Similarity	NPD920	Approved
0.7143	Intermediate Similarity	NPD4908	Phase 1
0.7135	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD230	Phase 1
0.7122	Intermediate Similarity	NPD7585	Approved
0.712	Intermediate Similarity	NPD5953	Discontinued
0.711	Intermediate Similarity	NPD2799	Discontinued
0.711	Intermediate Similarity	NPD3748	Approved
0.7101	Intermediate Similarity	NPD3027	Phase 3
0.7073	Intermediate Similarity	NPD7583	Approved
0.7069	Intermediate Similarity	NPD1551	Phase 2
0.7059	Intermediate Similarity	NPD8127	Discontinued
0.7059	Intermediate Similarity	NPD2313	Discontinued
0.7037	Intermediate Similarity	NPD8058	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD8059	Phase 3
0.7035	Intermediate Similarity	NPD1933	Approved
0.7029	Intermediate Similarity	NPD2346	Discontinued
0.7024	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7021	Intermediate Similarity	NPD7229	Phase 3
0.7016	Intermediate Similarity	NPD7286	Phase 2
0.7011	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7930	Approved
0.6994	Remote Similarity	NPD6651	Approved
0.6977	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD5408	Approved
0.6971	Remote Similarity	NPD5406	Approved
0.6971	Remote Similarity	NPD5404	Approved
0.6971	Remote Similarity	NPD6099	Approved
0.6971	Remote Similarity	NPD6100	Approved
0.6971	Remote Similarity	NPD5405	Approved
0.6959	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD7097	Phase 1
0.6949	Remote Similarity	NPD1243	Approved
0.6936	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD5124	Phase 1
0.6936	Remote Similarity	NPD447	Suspended
0.6932	Remote Similarity	NPD2344	Approved
0.6931	Remote Similarity	NPD5710	Approved
0.6931	Remote Similarity	NPD5711	Approved
0.6923	Remote Similarity	NPD2798	Approved
0.691	Remote Similarity	NPD8166	Discontinued
0.691	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6902	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6888	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD7549	Discontinued
0.6834	Remote Similarity	NPD4287	Approved
0.6832	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD4361	Phase 2
0.6826	Remote Similarity	NPD1091	Approved
0.6826	Remote Similarity	NPD1610	Phase 2
0.6818	Remote Similarity	NPD7033	Discontinued
0.6816	Remote Similarity	NPD7003	Approved
0.6814	Remote Similarity	NPD8285	Discontinued
0.6813	Remote Similarity	NPD6273	Approved
0.6788	Remote Similarity	NPD7177	Discontinued

Structure

CID132111 OpenBabel06191715492D 52 58 0 0 1 0 0 0 0 0999 V2000 -1.7027 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 2.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6621 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5135 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 4.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 4.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 -1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 5.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5135 0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6621 1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 3.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 3.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -0.4915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2567 -1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 1.9661 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8513 -1.4746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2567 2.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8513 -1.4746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5540 2.4576 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2567 -0.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -0.4915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5540 -0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 6.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3648 1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6621 2.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9594 3.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 -2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 3.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -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 4 1 0 0 0 0 1 13 2 0 0 0 0 2 5 2 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 14 2 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 23 2 0 0 0 0 10 20 1 0 0 0 0 10 22 2 0 0 0 0 11 21 2 0 0 0 0 11 24 1 0 0 0 0 12 37 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 27 2 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 20 43 2 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 12 1 6 0 0 0 25 30 1 0 0 0 0 25 52 1 0 0 0 0 26 35 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 45 1 1 0 0 0 31 46 2 0 0 0 0 32 33 1 0 0 0 0 32 47 1 6 0 0 0 33 36 1 0 0 0 0 33 48 1 1 0 0 0 34 50 1 0 0 0 0 35 49 1 0 0 0 0 36 51 1 6 0 0 0 36 52 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11968471
ChEMBL	CHEMBL503951
ZINC

Physicochemical Properties

Molecular Weight:	718.15
ALogP:	-6.0856
MLogP:	3.66
XLogP:	0.171
# Rotatable Bonds:	16
Polar Surface Area:	273.36
# H-Bond Aceptor:	7
# H-Bond Donor:	10
# Rings:	7
# Heavy Atoms:	52

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