NPASS Natural Product

Natural Product: NPC475261

Natural Product ID:	NPC475261
Common Name:	4',5,6-Trimethoxyisoflavone-7-O-Alpha-L-Rhamnopyranosyl-(1->6)-Beta-D-Glucopyranosyl-(1->3)-[Alpha-L-Rhamnopyranosyl-(1->6)-Beta-D-Glucopyranoside
IUPAC Name:	7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
Synonyms:
Molecular Formula:	C42H56O24
Standard InCHIKey:	QEKIVVXNXGCBKQ-BJZIEULXSA-N
Standard InCHI:	InChI=1S/C42H56O24/c1-14-24(43)29(48)32(51)39(61-14)59-12-21-27(46)31(50)34(53)41(64-21)66-38-28(47)22(13-60-40-33(52)30(49)25(44)15(2)62-40)65-42(35(38)54)63-20-10-19-23(37(57-5)36(20)56-4)26(45)18(11-58-19)16-6-8-17(55-3)9-7-16/h6-11,14-15,21-22,24-25,27-35,38-44,46-54H,12-13H2,1-5H3/t14-,15-,21+,22+,24-,25-,27+,28+,29+,30+,31-,32+,33+,34+,35+,38-,39+,40+,41-,42+/m0/s1
Canonical SMILES:	COc1ccc(cc1)c1coc2c(c1=O)c(OC)c(c(c2)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)OC
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
NPO2687	Baphia bancoensis	Species	Fabaceae	Eukaryota	roots			PMID[19007285]

Biological Activity

Activity Type	# Activity
MIC	4

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	135000	nM	19132934
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	135000	nM	22394155
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	135000	nM	DrugMatrix in vivo data: Biochemistry
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	135000	nM	19674906

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 NPC475261 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	346
0.1-0.2	1285
0.2-0.3	2673
0.3-0.4	6054
0.4-0.5	6260
0.5-0.6	3763
0.6-0.7	3891
0.7-0.8	4320
0.8-0.85	1326
0.85-0.9	711
0.9-0.95	248
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
0.9939	High Similarity	NPC473895
0.9756	High Similarity	NPC475155
0.9695	High Similarity	NPC293004
0.9695	High Similarity	NPC52353
0.9695	High Similarity	NPC194483
0.9639	High Similarity	NPC102028
0.9634	High Similarity	NPC61791
0.9573	High Similarity	NPC135345
0.9521	High Similarity	NPC198199
0.9521	High Similarity	NPC142996
0.9518	High Similarity	NPC267254
0.9518	High Similarity	NPC156977
0.9461	High Similarity	NPC236191
0.9461	High Similarity	NPC239549
0.9461	High Similarity	NPC204693
0.9461	High Similarity	NPC51774
0.9458	High Similarity	NPC44558
0.9458	High Similarity	NPC105511
0.9451	High Similarity	NPC284277
0.9451	High Similarity	NPC475366
0.9451	High Similarity	NPC475497
0.9451	High Similarity	NPC15358
0.9408	High Similarity	NPC120952
0.9401	High Similarity	NPC301683
0.9401	High Similarity	NPC48773
0.9401	High Similarity	NPC205076
0.9401	High Similarity	NPC3583
0.9401	High Similarity	NPC307518
0.9401	High Similarity	NPC259152
0.9401	High Similarity	NPC180918
0.9398	High Similarity	NPC472381
0.9398	High Similarity	NPC293629
0.9398	High Similarity	NPC472383
0.9357	High Similarity	NPC473883
0.9353	High Similarity	NPC241423
0.9353	High Similarity	NPC470444
0.9353	High Similarity	NPC110941
0.9353	High Similarity	NPC192539
0.9353	High Similarity	NPC473571
0.9353	High Similarity	NPC473682
0.9353	High Similarity	NPC470443
0.9353	High Similarity	NPC126784
0.9349	High Similarity	NPC48984
0.9349	High Similarity	NPC255799
0.9349	High Similarity	NPC169733
0.9341	High Similarity	NPC474434
0.9341	High Similarity	NPC22195
0.9341	High Similarity	NPC471416
0.9341	High Similarity	NPC177731
0.9341	High Similarity	NPC183357
0.9341	High Similarity	NPC105095
0.9341	High Similarity	NPC51326
0.9341	High Similarity	NPC231194
0.9341	High Similarity	NPC224462
0.9341	High Similarity	NPC44328
0.9341	High Similarity	NPC34287
0.9341	High Similarity	NPC21190
0.9341	High Similarity	NPC79056
0.9337	High Similarity	NPC93099
0.9302	High Similarity	NPC470455
0.9302	High Similarity	NPC148710
0.9302	High Similarity	NPC470451
0.9294	High Similarity	NPC472387
0.9294	High Similarity	NPC251417
0.9294	High Similarity	NPC89052
0.9286	High Similarity	NPC9002
0.9286	High Similarity	NPC472386
0.9286	High Similarity	NPC257011
0.9286	High Similarity	NPC137871
0.9286	High Similarity	NPC288152
0.9281	High Similarity	NPC469931
0.9281	High Similarity	NPC186807
0.9281	High Similarity	NPC45638
0.9281	High Similarity	NPC112755
0.9281	High Similarity	NPC105283
0.9281	High Similarity	NPC195257
0.9281	High Similarity	NPC475942
0.9281	High Similarity	NPC226294
0.9281	High Similarity	NPC86008
0.9281	High Similarity	NPC471457
0.9281	High Similarity	NPC183036
0.9281	High Similarity	NPC93337
0.9281	High Similarity	NPC43587
0.9281	High Similarity	NPC210042
0.9281	High Similarity	NPC209296
0.9281	High Similarity	NPC105025
0.9281	High Similarity	NPC201292
0.9281	High Similarity	NPC58053
0.9281	High Similarity	NPC229687
0.9281	High Similarity	NPC95855
0.9281	High Similarity	NPC170675
0.9277	High Similarity	NPC70441
0.9268	High Similarity	NPC182045
0.9244	High Similarity	NPC470449
0.9244	High Similarity	NPC473072
0.9244	High Similarity	NPC470447
0.9244	High Similarity	NPC470446
0.9244	High Similarity	NPC470445
0.9235	High Similarity	NPC257714
0.9235	High Similarity	NPC202908
0.9235	High Similarity	NPC470949
0.9235	High Similarity	NPC292019
0.9235	High Similarity	NPC65563
0.9235	High Similarity	NPC122467
0.9235	High Similarity	NPC219043
0.9235	High Similarity	NPC14187
0.9235	High Similarity	NPC8573
0.9231	High Similarity	NPC208668
0.9231	High Similarity	NPC25724
0.9226	High Similarity	NPC199079
0.9226	High Similarity	NPC210808
0.9222	High Similarity	NPC146792
0.9222	High Similarity	NPC45400
0.9222	High Similarity	NPC58716
0.9222	High Similarity	NPC229729
0.9222	High Similarity	NPC45618
0.9207	High Similarity	NPC110349
0.9186	High Similarity	NPC473071
0.9186	High Similarity	NPC473073
0.9181	High Similarity	NPC476620
0.9181	High Similarity	NPC476623
0.9181	High Similarity	NPC476621
0.9181	High Similarity	NPC476618
0.9181	High Similarity	NPC476619
0.9181	High Similarity	NPC476622
0.9176	High Similarity	NPC476472
0.9176	High Similarity	NPC294815
0.9176	High Similarity	NPC220173
0.9176	High Similarity	NPC19108
0.9176	High Similarity	NPC473327
0.9176	High Similarity	NPC16194
0.9172	High Similarity	NPC117260
0.9172	High Similarity	NPC254540
0.9172	High Similarity	NPC211594
0.9172	High Similarity	NPC256760
0.9172	High Similarity	NPC172807
0.9172	High Similarity	NPC476405
0.9162	High Similarity	NPC210073
0.9162	High Similarity	NPC99957
0.9162	High Similarity	NPC181616
0.9162	High Similarity	NPC5778
0.9162	High Similarity	NPC8856
0.9162	High Similarity	NPC236934
0.9162	High Similarity	NPC115674
0.9157	High Similarity	NPC88023
0.9157	High Similarity	NPC127415
0.9157	High Similarity	NPC243930
0.9157	High Similarity	NPC311850
0.9157	High Similarity	NPC309025
0.9143	High Similarity	NPC473618
0.9138	High Similarity	NPC473554
0.9138	High Similarity	NPC470719
0.9138	High Similarity	NPC295625
0.9138	High Similarity	NPC33083
0.9123	High Similarity	NPC472382
0.9123	High Similarity	NPC472991
0.9123	High Similarity	NPC472992
0.9123	High Similarity	NPC472380
0.9123	High Similarity	NPC472384
0.9118	High Similarity	NPC101026
0.9118	High Similarity	NPC45522
0.9118	High Similarity	NPC42773
0.9118	High Similarity	NPC169977
0.9118	High Similarity	NPC163165
0.9118	High Similarity	NPC24043
0.9118	High Similarity	NPC21666
0.9112	High Similarity	NPC78734
0.9112	High Similarity	NPC285197
0.9112	High Similarity	NPC67105
0.9112	High Similarity	NPC245014
0.9112	High Similarity	NPC84265
0.9112	High Similarity	NPC282987
0.9112	High Similarity	NPC218488
0.9112	High Similarity	NPC150767
0.9102	High Similarity	NPC22832
0.9102	High Similarity	NPC311830
0.9102	High Similarity	NPC165720
0.9096	High Similarity	NPC148273
0.9096	High Similarity	NPC475382
0.9096	High Similarity	NPC244875
0.9086	High Similarity	NPC179947
0.908	High Similarity	NPC21359
0.908	High Similarity	NPC49690
0.908	High Similarity	NPC223860
0.908	High Similarity	NPC470713
0.908	High Similarity	NPC25946
0.908	High Similarity	NPC275977
0.908	High Similarity	NPC470717
0.908	High Similarity	NPC460984
0.908	High Similarity	NPC470416
0.908	High Similarity	NPC249560
0.908	High Similarity	NPC470720
0.907	High Similarity	NPC168584
0.907	High Similarity	NPC173837
0.907	High Similarity	NPC241196
0.9064	High Similarity	NPC477848
0.9064	High Similarity	NPC264735
0.9064	High Similarity	NPC472607
0.9059	High Similarity	NPC471748
0.9059	High Similarity	NPC235575

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475261 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	348
0.1-0.2	908
0.2-0.3	1830
0.3-0.4	2689
0.4-0.5	1893
0.5-0.6	976
0.6-0.7	358
0.7-0.8	127
0.8-0.85	16
0.85-0.9	10
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9341	High Similarity	NPD7074	Phase 3
0.9341	High Similarity	NPD7472	Approved
0.929	High Similarity	NPD7808	Phase 3
0.9281	High Similarity	NPD7054	Approved
0.9118	High Similarity	NPD7251	Discontinued
0.9059	High Similarity	NPD6797	Phase 2
0.8994	High Similarity	NPD3818	Discontinued
0.8953	High Similarity	NPD4338	Clinical (unspecified phase)
0.8855	High Similarity	NPD4381	Clinical (unspecified phase)
0.883	High Similarity	NPD7804	Clinical (unspecified phase)
0.8655	High Similarity	NPD6166	Phase 2
0.8655	High Similarity	NPD6168	Clinical (unspecified phase)
0.8655	High Similarity	NPD6167	Clinical (unspecified phase)
0.8563	High Similarity	NPD2801	Approved
0.8529	High Similarity	NPD5494	Approved
0.8503	High Similarity	NPD1934	Approved
0.8402	Intermediate Similarity	NPD3817	Phase 2
0.8343	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8305	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8274	Intermediate Similarity	NPD4380	Phase 2
0.8246	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD5402	Approved
0.8156	Intermediate Similarity	NPD6559	Discontinued
0.8152	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.814	Intermediate Similarity	NPD3882	Suspended
0.8129	Intermediate Similarity	NPD7819	Suspended
0.8129	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD7075	Discontinued
0.809	Intermediate Similarity	NPD5844	Phase 1
0.8066	Intermediate Similarity	NPD8312	Approved
0.8066	Intermediate Similarity	NPD8313	Approved
0.8024	Intermediate Similarity	NPD1511	Approved
0.7965	Intermediate Similarity	NPD6801	Discontinued
0.7946	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD1653	Approved
0.7929	Intermediate Similarity	NPD1512	Approved
0.7927	Intermediate Similarity	NPD2796	Approved
0.7882	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD7685	Pre-registration
0.7833	Intermediate Similarity	NPD7228	Approved
0.7833	Intermediate Similarity	NPD3751	Discontinued
0.7831	Intermediate Similarity	NPD1549	Phase 2
0.7817	Intermediate Similarity	NPD7783	Phase 2
0.7817	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD8455	Phase 2
0.7816	Intermediate Similarity	NPD1465	Phase 2
0.7811	Intermediate Similarity	NPD6799	Approved
0.7809	Intermediate Similarity	NPD3787	Discontinued
0.7806	Intermediate Similarity	NPD8151	Discontinued
0.7803	Intermediate Similarity	NPD7411	Suspended
0.7778	Intermediate Similarity	NPD7473	Discontinued
0.7778	Intermediate Similarity	NPD5403	Approved
0.7771	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD5401	Approved
0.7765	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.776	Intermediate Similarity	NPD7240	Approved
0.7753	Intermediate Similarity	NPD6959	Discontinued
0.7753	Intermediate Similarity	NPD7199	Phase 2
0.7753	Intermediate Similarity	NPD1247	Approved
0.7732	Intermediate Similarity	NPD7698	Approved
0.7732	Intermediate Similarity	NPD7696	Phase 3
0.7732	Intermediate Similarity	NPD7697	Approved
0.7709	Intermediate Similarity	NPD6232	Discontinued
0.7688	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7668	Intermediate Similarity	NPD6781	Approved
0.7668	Intermediate Similarity	NPD6776	Approved
0.7668	Intermediate Similarity	NPD6780	Approved
0.7668	Intermediate Similarity	NPD6782	Approved
0.7668	Intermediate Similarity	NPD6777	Approved
0.7668	Intermediate Similarity	NPD6778	Approved
0.7668	Intermediate Similarity	NPD6779	Approved
0.7665	Intermediate Similarity	NPD7701	Phase 2
0.7661	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD1510	Phase 2
0.7644	Intermediate Similarity	NPD6599	Discontinued
0.7641	Intermediate Similarity	NPD7435	Discontinued
0.7624	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD7870	Phase 2
0.7602	Intermediate Similarity	NPD7871	Phase 2
0.7569	Intermediate Similarity	NPD3926	Phase 2
0.7569	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7565	Intermediate Similarity	NPD7699	Phase 2
0.7565	Intermediate Similarity	NPD7700	Phase 2
0.7557	Intermediate Similarity	NPD37	Approved
0.7542	Intermediate Similarity	NPD919	Approved
0.7528	Intermediate Similarity	NPD4967	Phase 2
0.7528	Intermediate Similarity	NPD4966	Approved
0.7528	Intermediate Similarity	NPD4965	Approved
0.7525	Intermediate Similarity	NPD7584	Approved
0.75	Intermediate Similarity	NPD6823	Phase 2
0.75	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7874	Approved
0.747	Intermediate Similarity	NPD1933	Approved
0.7463	Intermediate Similarity	NPD7801	Approved
0.7456	Intermediate Similarity	NPD7266	Discontinued
0.7444	Intermediate Similarity	NPD6234	Discontinued
0.743	Intermediate Similarity	NPD7768	Phase 2
0.7427	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD1240	Approved
0.7409	Intermediate Similarity	NPD6535	Approved
0.7409	Intermediate Similarity	NPD6534	Approved
0.7399	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD8434	Phase 2
0.736	Intermediate Similarity	NPD6844	Discontinued
0.7337	Intermediate Similarity	NPD8320	Phase 1
0.7337	Intermediate Similarity	NPD8319	Approved
0.7326	Intermediate Similarity	NPD4628	Phase 3
0.7326	Intermediate Similarity	NPD3750	Approved
0.7321	Intermediate Similarity	NPD1607	Approved
0.7305	Intermediate Similarity	NPD943	Approved
0.7305	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD1613	Approved
0.7294	Intermediate Similarity	NPD2935	Discontinued
0.7293	Intermediate Similarity	NPD3749	Approved
0.7289	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD8150	Discontinued
0.7273	Intermediate Similarity	NPD920	Approved
0.7262	Intermediate Similarity	NPD447	Suspended
0.7245	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD3748	Approved
0.7222	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7191	Intermediate Similarity	NPD7458	Discontinued
0.7184	Intermediate Similarity	NPD6190	Approved
0.7179	Intermediate Similarity	NPD6213	Phase 3
0.7179	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD6212	Phase 3
0.7178	Intermediate Similarity	NPD7583	Approved
0.7168	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD6674	Discontinued
0.716	Intermediate Similarity	NPD230	Phase 1
0.7159	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7585	Approved
0.7126	Intermediate Similarity	NPD3027	Phase 3
0.7114	Intermediate Similarity	NPD7680	Approved
0.7095	Intermediate Similarity	NPD3226	Approved
0.7093	Intermediate Similarity	NPD1551	Phase 2
0.7088	Intermediate Similarity	NPD5353	Approved
0.7085	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD2313	Discontinued
0.7081	Intermediate Similarity	NPD8127	Discontinued
0.7069	Intermediate Similarity	NPD1243	Approved
0.7066	Intermediate Similarity	NPD6832	Phase 2
0.7066	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD2533	Approved
0.7062	Intermediate Similarity	NPD2532	Approved
0.7062	Intermediate Similarity	NPD2534	Approved
0.7059	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7053	Intermediate Similarity	NPD5953	Discontinued
0.7052	Intermediate Similarity	NPD2346	Discontinued
0.7048	Intermediate Similarity	NPD2798	Approved
0.7045	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD7286	Phase 2
0.7035	Intermediate Similarity	NPD2799	Discontinued
0.7006	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD5242	Approved
0.6979	Remote Similarity	NPD7549	Discontinued
0.6977	Remote Similarity	NPD8059	Phase 3
0.6977	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD6841	Approved
0.6974	Remote Similarity	NPD6842	Approved
0.6974	Remote Similarity	NPD6843	Phase 3
0.6971	Remote Similarity	NPD2800	Approved
0.6966	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD7033	Discontinued
0.6923	Remote Similarity	NPD6386	Approved
0.6923	Remote Similarity	NPD6385	Approved
0.6897	Remote Similarity	NPD5006	Approved
0.6897	Remote Similarity	NPD6099	Approved
0.6897	Remote Similarity	NPD6100	Approved
0.6897	Remote Similarity	NPD5005	Approved
0.6891	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD4360	Phase 2
0.6884	Remote Similarity	NPD4363	Phase 3
0.6879	Remote Similarity	NPD7097	Phase 1
0.6878	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1652	Phase 2
0.686	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD2344	Approved
0.6848	Remote Similarity	NPD1091	Approved
0.6842	Remote Similarity	NPD6233	Phase 2
0.6839	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6837	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD8285	Discontinued
0.6831	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD6651	Approved
0.6816	Remote Similarity	NPD7390	Discontinued
0.6813	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6805	Remote Similarity	NPD9494	Approved
0.6784	Remote Similarity	NPD6798	Discontinued
0.6782	Remote Similarity	NPD4420	Approved
0.6777	Remote Similarity	NPD7930	Approved
0.6772	Remote Similarity	NPD7229	Phase 3
0.6765	Remote Similarity	NPD4908	Phase 1
0.6763	Remote Similarity	NPD5123	Clinical (unspecified phase)

Structure

NPC475261 OpenBabel07101719122D 66 72 0 0 1 0 0 0 0 0999 V2000 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -7.0000 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 -3.4641 -4.0000 0.0000 C 0 0 0 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 2 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 -1.7321 -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 1 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 2 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 -6.0622 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 2 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 1 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 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 -0.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 5 57 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 18 2 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 13 60 1 0 0 0 0 14 1 1 1 0 0 0 14 24 1 0 0 0 0 14 61 1 0 0 0 0 15 2 1 6 0 0 0 15 25 1 0 0 0 0 15 62 1 0 0 0 0 16 18 1 0 0 0 0 17 55 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 58 1 0 0 0 0 20 36 2 0 0 0 0 20 63 1 0 0 0 0 21 12 1 6 0 0 0 21 27 1 0 0 0 0 21 64 1 0 0 0 0 22 13 1 1 0 0 0 22 28 1 0 0 0 0 22 65 1 0 0 0 0 23 26 1 0 0 0 0 23 37 2 0 0 0 0 24 29 1 0 0 0 0 24 43 1 6 0 0 0 25 30 1 0 0 0 0 25 44 1 1 0 0 0 26 45 2 0 0 0 0 27 31 1 0 0 0 0 27 46 1 1 0 0 0 28 38 1 0 0 0 0 28 47 1 6 0 0 0 29 32 1 0 0 0 0 29 48 1 1 0 0 0 30 33 1 0 0 0 0 30 49 1 6 0 0 0 31 34 1 0 0 0 0 31 50 1 6 0 0 0 32 39 1 0 0 0 0 32 51 1 1 0 0 0 33 40 1 0 0 0 0 33 52 1 6 0 0 0 34 41 1 0 0 0 0 34 53 1 1 0 0 0 35 38 1 0 0 0 0 35 42 1 0 0 0 0 35 54 1 6 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 38 66 1 1 0 0 0 39 59 1 6 0 0 0 39 61 1 0 0 0 0 40 60 1 1 0 0 0 40 62 1 0 0 0 0 41 64 1 0 0 0 0 41 66 1 6 0 0 0 42 63 1 1 0 0 0 42 65 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25178390
ChEMBL	CHEMBL502187
ZINC

Physicochemical Properties

Molecular Weight:	944.32
ALogP:	-7.27
MLogP:	3.44
XLogP:	-2.636
# Rotatable Bonds:	30
Polar Surface Area:	350.36
# H-Bond Aceptor:	19
# H-Bond Donor:	11
# Rings:	7
# Heavy Atoms:	66

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