NPASS Natural Product

Natural Product: NPC117260

Natural Product ID:	NPC117260
Common Name:	Patulitrin
IUPAC Name:	2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms:	Patulitrin
Molecular Formula:	C22H22O13
Standard InCHIKey:	AFCDXKGLUDDXCK-LMTLLXHESA-N
Standard InCHI:	InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/t12-,14-,17+,19-,22-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc3oc(c4ccc(c(c4)O)O)c(c(=O)c3c(c2OC)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	Reference
NPO20253	Eucalyptus decorticans	Species	Myrtaceae	Eukaryota	UNPD*
NPO29625	Inulae herba	NA	NA	NA	TCMSP*
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota	TCMID*
NPO20602	Trichomanes reniforme	Species	Hymenophyllaceae	Eukaryota	UNPD*
NPO28772	Polygonum mite	Species	Polygonaceae	Eukaryota	UNPD*
NPO22051	Litsea verticillata	Species	Lauraceae	Eukaryota	UNPD*
NPO11665	Kloeckera brevis	NA	NA	NA	UNPD*
NPO21477	Euryops rupestris	Species	Asteraceae	Eukaryota	UNPD*
NPO19748	Aspergillus phoenicis	Species	Aspergillaceae	Eukaryota	UNPD*
NPO20180	Rabdosia loxothyrsa	Species	Lamiaceae	Eukaryota	UNPD*
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota	HerDing*
NPO12656	Holarrhena febrifuga	Species	Apocynaceae	Eukaryota	UNPD*
NPO4578	Cystoseira fimbriata	Species	Sargassaceae	Eukaryota	UNPD*
NPO17743	Solanum aculeatum	Species	Solanaceae	Eukaryota	UNPD*
NPO8	Buphthalmum salicifolium	Species	Asteraceae	Eukaryota	UNPD*
NPO6879	Laetia corymbulosa	Species	Salicaceae	Eukaryota	UNPD*
NPO13840	Streptomyces incarnatus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO12907	Hypericum carinatum	Species	Hypericaceae	Eukaryota	UNPD*
NPO10235	Castanopsis eyrei	Species	Fagaceae	Eukaryota	UNPD*
NPO3676	Fusarium sambucinum	Species	Nectriaceae	Eukaryota	UNPD*
NPO17203	Impatiens siculifer	Species	Balsaminaceae	Eukaryota	UNPD*

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	=	10.3	ug/ml	10650074
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	8.1	ug/ml	10650074

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 NPC117260 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	332
0.1-0.2	1266
0.2-0.3	2795
0.3-0.4	6195
0.4-0.5	6324
0.5-0.6	3182
0.6-0.7	3329
0.7-0.8	4364
0.8-0.85	1384
0.85-0.9	1027
0.9-0.95	496
0.95-1	195

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC476405
0.9938	High Similarity	NPC24043
0.9938	High Similarity	NPC84265
0.9938	High Similarity	NPC169977
0.9938	High Similarity	NPC42773
0.9938	High Similarity	NPC101026
0.9938	High Similarity	NPC282987
0.9938	High Similarity	NPC21666
0.9938	High Similarity	NPC245014
0.9938	High Similarity	NPC45522
0.9877	High Similarity	NPC477848
0.9875	High Similarity	NPC201292
0.9875	High Similarity	NPC226294
0.9875	High Similarity	NPC469931
0.9875	High Similarity	NPC45638
0.9875	High Similarity	NPC186807
0.9875	High Similarity	NPC58053
0.9875	High Similarity	NPC93337
0.9875	High Similarity	NPC475942
0.9875	High Similarity	NPC105025
0.9816	High Similarity	NPC211532
0.9816	High Similarity	NPC472385
0.9816	High Similarity	NPC233994
0.9816	High Similarity	NPC169733
0.9816	High Similarity	NPC198324
0.9812	High Similarity	NPC58716
0.9812	High Similarity	NPC146792
0.9812	High Similarity	NPC45618
0.9756	High Similarity	NPC168584
0.9755	High Similarity	NPC264735
0.9755	High Similarity	NPC115760
0.9755	High Similarity	NPC49344
0.9755	High Similarity	NPC135277
0.9755	High Similarity	NPC101191
0.9755	High Similarity	NPC210094
0.9755	High Similarity	NPC237435
0.9755	High Similarity	NPC43211
0.9753	High Similarity	NPC254540
0.9753	High Similarity	NPC211594
0.9753	High Similarity	NPC205076
0.9753	High Similarity	NPC172807
0.9753	High Similarity	NPC307518
0.9753	High Similarity	NPC48773
0.9752	High Similarity	NPC223747
0.9752	High Similarity	NPC225434
0.9752	High Similarity	NPC203050
0.9752	High Similarity	NPC120099
0.9752	High Similarity	NPC219904
0.975	High Similarity	NPC21100
0.975	High Similarity	NPC197285
0.9697	High Similarity	NPC241423
0.9697	High Similarity	NPC473571
0.9697	High Similarity	NPC473682
0.9697	High Similarity	NPC470443
0.9697	High Similarity	NPC126784
0.9697	High Similarity	NPC110941
0.9697	High Similarity	NPC470444
0.9695	High Similarity	NPC470949
0.9695	High Similarity	NPC65563
0.9695	High Similarity	NPC8573
0.9693	High Similarity	NPC4390
0.9693	High Similarity	NPC204693
0.9691	High Similarity	NPC206123
0.9691	High Similarity	NPC22195
0.9691	High Similarity	NPC183357
0.9691	High Similarity	NPC224462
0.9691	High Similarity	NPC105511
0.9691	High Similarity	NPC21190
0.9689	High Similarity	NPC173637
0.9689	High Similarity	NPC226304
0.9689	High Similarity	NPC265530
0.9689	High Similarity	NPC127546
0.9689	High Similarity	NPC52550
0.9689	High Similarity	NPC325555
0.9689	High Similarity	NPC84362
0.9689	High Similarity	NPC223424
0.9689	High Similarity	NPC317489
0.9688	High Similarity	NPC277205
0.9688	High Similarity	NPC311830
0.9688	High Similarity	NPC22832
0.9639	High Similarity	NPC473073
0.9639	High Similarity	NPC473071
0.9632	High Similarity	NPC3583
0.9632	High Similarity	NPC175107
0.9632	High Similarity	NPC153755
0.9632	High Similarity	NPC259152
0.9632	High Similarity	NPC190003
0.963	High Similarity	NPC95855
0.963	High Similarity	NPC472383
0.963	High Similarity	NPC112755
0.963	High Similarity	NPC471457
0.963	High Similarity	NPC170675
0.963	High Similarity	NPC472381
0.963	High Similarity	NPC210042
0.9627	High Similarity	NPC88789
0.9627	High Similarity	NPC276222
0.9627	High Similarity	NPC145038
0.9627	High Similarity	NPC274618
0.9627	High Similarity	NPC253662
0.9627	High Similarity	NPC118284
0.9627	High Similarity	NPC135599
0.9627	High Similarity	NPC99957
0.9627	High Similarity	NPC181616
0.9627	High Similarity	NPC113968
0.9627	High Similarity	NPC277174
0.9627	High Similarity	NPC328940
0.9627	High Similarity	NPC179950
0.9627	High Similarity	NPC73855
0.9627	High Similarity	NPC308404
0.9627	High Similarity	NPC281131
0.9627	High Similarity	NPC56077
0.9625	High Similarity	NPC88023
0.9625	High Similarity	NPC284960
0.9625	High Similarity	NPC191306
0.9625	High Similarity	NPC309025
0.9625	High Similarity	NPC270335
0.9625	High Similarity	NPC94777
0.9625	High Similarity	NPC19709
0.9625	High Similarity	NPC222936
0.9625	High Similarity	NPC243930
0.9581	High Similarity	NPC36138
0.9581	High Similarity	NPC470445
0.9581	High Similarity	NPC470449
0.9581	High Similarity	NPC470447
0.9581	High Similarity	NPC470446
0.9581	High Similarity	NPC473072
0.9576	High Similarity	NPC268533
0.9576	High Similarity	NPC472380
0.9576	High Similarity	NPC472382
0.9576	High Similarity	NPC472384
0.9573	High Similarity	NPC51774
0.9573	High Similarity	NPC236191
0.9573	High Similarity	NPC239549
0.9571	High Similarity	NPC20505
0.9571	High Similarity	NPC244776
0.9571	High Similarity	NPC235260
0.9571	High Similarity	NPC116864
0.9571	High Similarity	NPC95866
0.9571	High Similarity	NPC34287
0.9571	High Similarity	NPC67105
0.9571	High Similarity	NPC155763
0.9571	High Similarity	NPC474434
0.9571	High Similarity	NPC471416
0.9571	High Similarity	NPC285197
0.9571	High Similarity	NPC44558
0.9568	High Similarity	NPC135345
0.9568	High Similarity	NPC229729
0.9568	High Similarity	NPC93099
0.9565	High Similarity	NPC240431
0.9565	High Similarity	NPC19388
0.9565	High Similarity	NPC55786
0.9563	High Similarity	NPC473043
0.9563	High Similarity	NPC189142
0.9563	High Similarity	NPC77660
0.9524	High Similarity	NPC470451
0.9524	High Similarity	NPC470416
0.9524	High Similarity	NPC470455
0.9524	High Similarity	NPC148710
0.9521	High Similarity	NPC222674
0.9515	High Similarity	NPC19108
0.9515	High Similarity	NPC472607
0.9515	High Similarity	NPC220173
0.9515	High Similarity	NPC473327
0.9515	High Similarity	NPC16194
0.9515	High Similarity	NPC476472
0.9515	High Similarity	NPC294815
0.9512	High Similarity	NPC301683
0.9512	High Similarity	NPC155877
0.9512	High Similarity	NPC471725
0.9512	High Similarity	NPC267254
0.9512	High Similarity	NPC60735
0.9512	High Similarity	NPC134532
0.9512	High Similarity	NPC33054
0.9512	High Similarity	NPC245452
0.9512	High Similarity	NPC203259
0.9512	High Similarity	NPC471748
0.9512	High Similarity	NPC176740
0.9512	High Similarity	NPC472386
0.9512	High Similarity	NPC26230
0.9509	High Similarity	NPC209296
0.9509	High Similarity	NPC52382
0.9509	High Similarity	NPC229687
0.9509	High Similarity	NPC138927
0.9509	High Similarity	NPC270578
0.9509	High Similarity	NPC195257
0.9509	High Similarity	NPC227508
0.9509	High Similarity	NPC183036
0.9506	High Similarity	NPC254306
0.9506	High Similarity	NPC236934
0.9506	High Similarity	NPC5778
0.9506	High Similarity	NPC210073
0.9506	High Similarity	NPC115674
0.9503	High Similarity	NPC168822
0.9503	High Similarity	NPC88043
0.95	High Similarity	NPC182045
0.9464	High Similarity	NPC107987
0.9458	High Similarity	NPC472991
0.9458	High Similarity	NPC472992
0.9451	High Similarity	NPC254855
0.9451	High Similarity	NPC156869

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC117260 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	339
0.1-0.2	871
0.2-0.3	1866
0.3-0.4	2647
0.4-0.5	1848
0.5-0.6	993
0.6-0.7	421
0.7-0.8	133
0.8-0.85	21
0.85-0.9	9
0.9-0.95	10
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9755	High Similarity	NPD4338	Clinical (unspecified phase)
0.9512	High Similarity	NPD6797	Phase 2
0.9509	High Similarity	NPD7054	Approved
0.9455	High Similarity	NPD7251	Discontinued
0.9451	High Similarity	NPD7472	Approved
0.9398	High Similarity	NPD7808	Phase 3
0.9333	High Similarity	NPD7074	Phase 3
0.9329	High Similarity	NPD3818	Discontinued
0.9125	High Similarity	NPD2801	Approved
0.9091	High Similarity	NPD6166	Phase 2
0.9091	High Similarity	NPD6167	Clinical (unspecified phase)
0.9091	High Similarity	NPD6168	Clinical (unspecified phase)
0.9074	High Similarity	NPD4381	Clinical (unspecified phase)
0.8944	High Similarity	NPD1934	Approved
0.8929	High Similarity	NPD7804	Clinical (unspecified phase)
0.8834	High Similarity	NPD3817	Phase 2
0.878	High Similarity	NPD3882	Suspended
0.8773	High Similarity	NPD2393	Clinical (unspecified phase)
0.8688	High Similarity	NPD1512	Approved
0.8606	High Similarity	NPD5402	Approved
0.8562	High Similarity	NPD1511	Approved
0.8554	High Similarity	NPD4868	Clinical (unspecified phase)
0.8476	Intermediate Similarity	NPD4380	Phase 2
0.8402	Intermediate Similarity	NPD5494	Approved
0.8393	Intermediate Similarity	NPD7075	Discontinued
0.8391	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD1653	Approved
0.8343	Intermediate Similarity	NPD6559	Discontinued
0.8282	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8263	Intermediate Similarity	NPD6801	Discontinued
0.8232	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8214	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD5403	Approved
0.8171	Intermediate Similarity	NPD5844	Phase 1
0.8114	Intermediate Similarity	NPD3751	Discontinued
0.811	Intermediate Similarity	NPD6799	Approved
0.8092	Intermediate Similarity	NPD3787	Discontinued
0.8075	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD5401	Approved
0.8034	Intermediate Similarity	NPD7685	Pre-registration
0.8025	Intermediate Similarity	NPD1549	Phase 2
0.8	Intermediate Similarity	NPD1465	Phase 2
0.7989	Intermediate Similarity	NPD6232	Discontinued
0.7956	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD7473	Discontinued
0.7953	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD1247	Approved
0.7926	Intermediate Similarity	NPD6782	Approved
0.7926	Intermediate Similarity	NPD6776	Approved
0.7926	Intermediate Similarity	NPD6780	Approved
0.7926	Intermediate Similarity	NPD6781	Approved
0.7926	Intermediate Similarity	NPD6778	Approved
0.7926	Intermediate Similarity	NPD6779	Approved
0.7926	Intermediate Similarity	NPD6777	Approved
0.7923	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.791	Intermediate Similarity	NPD7228	Approved
0.7901	Intermediate Similarity	NPD2796	Approved
0.7895	Intermediate Similarity	NPD7819	Suspended
0.7882	Intermediate Similarity	NPD7411	Suspended
0.7857	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7841	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD1510	Phase 2
0.7829	Intermediate Similarity	NPD6959	Discontinued
0.7829	Intermediate Similarity	NPD7199	Phase 2
0.7824	Intermediate Similarity	NPD6599	Discontinued
0.7816	Intermediate Similarity	NPD6234	Discontinued
0.7801	Intermediate Similarity	NPD7435	Discontinued
0.7771	Intermediate Similarity	NPD6190	Approved
0.7747	Intermediate Similarity	NPD8312	Approved
0.7747	Intermediate Similarity	NPD8313	Approved
0.774	Intermediate Similarity	NPD3926	Phase 2
0.7733	Intermediate Similarity	NPD37	Approved
0.7714	Intermediate Similarity	NPD919	Approved
0.7711	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD7698	Approved
0.7708	Intermediate Similarity	NPD7696	Phase 3
0.7708	Intermediate Similarity	NPD7697	Approved
0.7702	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD1613	Approved
0.7701	Intermediate Similarity	NPD4966	Approved
0.7701	Intermediate Similarity	NPD4965	Approved
0.7701	Intermediate Similarity	NPD4967	Phase 2
0.7668	Intermediate Similarity	NPD7871	Phase 2
0.7668	Intermediate Similarity	NPD7870	Phase 2
0.766	Intermediate Similarity	NPD6534	Approved
0.766	Intermediate Similarity	NPD6535	Approved
0.7641	Intermediate Similarity	NPD7701	Phase 2
0.7636	Intermediate Similarity	NPD7266	Discontinued
0.7598	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD943	Approved
0.7593	Intermediate Similarity	NPD1240	Approved
0.759	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD7584	Approved
0.7574	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7563	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7563	Intermediate Similarity	NPD7874	Approved
0.7546	Intermediate Similarity	NPD1933	Approved
0.7546	Intermediate Similarity	NPD230	Phase 1
0.7539	Intermediate Similarity	NPD7699	Phase 2
0.7539	Intermediate Similarity	NPD7700	Phase 2
0.7525	Intermediate Similarity	NPD7801	Approved
0.7525	Intermediate Similarity	NPD7783	Phase 2
0.7525	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD3027	Phase 3
0.7513	Intermediate Similarity	NPD8151	Discontinued
0.75	Intermediate Similarity	NPD3750	Approved
0.75	Intermediate Similarity	NPD1607	Approved
0.7474	Intermediate Similarity	NPD6823	Phase 2
0.747	Intermediate Similarity	NPD2935	Discontinued
0.7458	Intermediate Similarity	NPD3749	Approved
0.7453	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7446	Intermediate Similarity	NPD7240	Approved
0.7439	Intermediate Similarity	NPD447	Suspended
0.741	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7401	Intermediate Similarity	NPD7768	Phase 2
0.7396	Intermediate Similarity	NPD4628	Phase 3
0.7396	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD8455	Phase 2
0.7365	Intermediate Similarity	NPD1551	Phase 2
0.7362	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD8434	Phase 2
0.734	Intermediate Similarity	NPD8150	Discontinued
0.733	Intermediate Similarity	NPD6844	Discontinued
0.7326	Intermediate Similarity	NPD2533	Approved
0.7326	Intermediate Similarity	NPD2532	Approved
0.7326	Intermediate Similarity	NPD2534	Approved
0.7282	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD920	Approved
0.724	Intermediate Similarity	NPD6213	Phase 3
0.724	Intermediate Similarity	NPD6212	Phase 3
0.724	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD2800	Approved
0.7222	Intermediate Similarity	NPD8319	Approved
0.7222	Intermediate Similarity	NPD8320	Phase 1
0.7212	Intermediate Similarity	NPD6233	Phase 2
0.7204	Intermediate Similarity	NPD5953	Discontinued
0.7202	Intermediate Similarity	NPD3748	Approved
0.72	Intermediate Similarity	NPD7585	Approved
0.7198	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD9494	Approved
0.7159	Intermediate Similarity	NPD3226	Approved
0.715	Intermediate Similarity	NPD7583	Approved
0.7143	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6674	Discontinued
0.7128	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD1091	Approved
0.712	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD4360	Phase 2
0.7113	Intermediate Similarity	NPD4363	Phase 3
0.7101	Intermediate Similarity	NPD7033	Discontinued
0.71	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7286	Phase 2
0.7085	Intermediate Similarity	NPD7680	Approved
0.7062	Intermediate Similarity	NPD7458	Discontinued
0.7059	Intermediate Similarity	NPD6100	Approved
0.7059	Intermediate Similarity	NPD6099	Approved
0.7056	Intermediate Similarity	NPD5353	Approved
0.7048	Intermediate Similarity	NPD2313	Discontinued
0.7048	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6798	Discontinued
0.7037	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD1652	Phase 2
0.7035	Intermediate Similarity	NPD1243	Approved
0.703	Intermediate Similarity	NPD6832	Phase 2
0.703	Intermediate Similarity	NPD4908	Phase 1
0.7018	Intermediate Similarity	NPD2346	Discontinued
0.7018	Intermediate Similarity	NPD2344	Approved
0.7012	Intermediate Similarity	NPD2798	Approved
0.7011	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2799	Discontinued
0.6982	Remote Similarity	NPD6651	Approved
0.6973	Remote Similarity	NPD5242	Approved
0.6971	Remote Similarity	NPD7390	Discontinued
0.6951	Remote Similarity	NPD1203	Approved
0.695	Remote Similarity	NPD5006	Approved
0.695	Remote Similarity	NPD5005	Approved
0.6947	Remote Similarity	NPD7549	Discontinued
0.6946	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6355	Discontinued
0.6923	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5124	Phase 1
0.6919	Remote Similarity	NPD5710	Approved
0.6919	Remote Similarity	NPD5711	Approved
0.6914	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6901	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6889	Remote Similarity	NPD6385	Approved
0.6889	Remote Similarity	NPD6386	Approved
0.6889	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1548	Phase 1
0.6875	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD5808	Clinical (unspecified phase)

Structure

CID117260 OpenBabel06191715472D 35 38 0 0 1 0 0 0 0 0999 V2000 -0.0000 3.0000 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 -6.9282 -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 -2.5981 1.5000 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 -7.7942 0.5000 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 -3.4641 2.0000 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 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 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 -0.8660 1.5000 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 32 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 23 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 21 2 0 0 0 0 11 34 1 0 0 0 0 12 6 1 6 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 26 1 1 0 0 0 15 18 1 0 0 0 0 15 27 2 0 0 0 0 16 21 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 6 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 1 0 0 0 20 33 1 0 0 0 0 21 32 1 0 0 0 0 22 34 1 6 0 0 0 22 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5320435
ChEMBL	CHEMBL480855
ZINC

Physicochemical Properties

Molecular Weight:	494.11
ALogP:	-4.5999
MLogP:	2.45
XLogP:	-0.171
# Rotatable Bonds:	14
Polar Surface Area:	215.83
# H-Bond Aceptor:	7
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	35

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