NPASS Natural Product

Natural Product: NPC293568

Natural Product ID:	NPC293568
Common Name:	Oxypaeoniflorin
IUPAC Name:
Synonyms:	Oxypaeoniflorin
Molecular Formula:	C23H28O12
Standard InCHIKey:	FCHVXNVDFYXLIL-QYDSDWLYSA-N
Standard InCHI:	InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@]23C[C@H]4[C@@]3(COC(=O)c3ccc(cc3)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)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	Collection Location	Collection Time	Reference
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota	root bark	Bozhou, Anhui Province, China	2010-AUG	PMID[24377852]
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota		Daejeon, Korea	2007-JAN	PMID[19670875]
NPO9798	Paeonia lactiflora	Species	Paeoniaceae	Eukaryota				HerDing*
NPO9798	Paeonia lactiflora	Species	Paeoniaceae	Eukaryota				TM-MC*
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota				TM-MC*
NPO23476	Paeonia lactiflora wild	Species	Paeoniaceae	Eukaryota				TCMID*
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota				TCMID*
NPO19352	Paeonia obovata	Species	Paeoniaceae	Eukaryota				TCMID*
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota				TCMID*
NPO24267	Paeonia veitchii	Species	Paeoniaceae	Eukaryota				TCMID*
NPO21458	Radix paeoniae rubra	Species	Lymnaeidae	Eukaryota				TCMID*
NPO9798	Paeonia lactiflora	Species	Paeoniaceae	Eukaryota				TCMID*
NPO30226	Paeonia albiflora	Species	Paeoniaceae	Eukaryota	roots			PMID[19691309]
NPO19352	Paeonia obovata	Species	Paeoniaceae	Eukaryota				HerDing*
NPO24267	Paeonia veitchii	Species	Paeoniaceae	Eukaryota				HerDing*
NPO29741	Paeonia moutan	Species	Paeoniaceae	Eukaryota				HerDing*
NPO30226	Paeonia albiflora	Species	Paeoniaceae	Eukaryota				HerDing*
NPO9650	Zanthoxylum nitidum	Species	Rutaceae	Eukaryota				HerDing*

Biological Activity

Activity Type	# Activity
IC50	4
Others	4

Activity Type	# Activity
Cell Line	6
Individual Protein	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	>	50000	nM	19670875
NPT2	Others	Unspecified		IC50	>	500000	nM	19670875
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	71.7	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	83	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	76.6	%	19691309
NPT848	Cell Line	N9	Homo sapiens	IC50	>	100000	nM	19691309
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100000	nM	23067550

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 NPC293568 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	264
0.1-0.2	968
0.2-0.3	1907
0.3-0.4	3444
0.4-0.5	6344
0.5-0.6	6454
0.6-0.7	6059
0.7-0.8	5151
0.8-0.85	249
0.85-0.9	28
0.9-0.95	12
0.95-1	9

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC117943
0.9806	High Similarity	NPC265600
0.9744	High Similarity	NPC469459
0.9618	High Similarity	NPC469396
0.9618	High Similarity	NPC469458
0.9618	High Similarity	NPC88176
0.9618	High Similarity	NPC149002
0.9615	High Similarity	NPC120012
0.95	High Similarity	NPC477617
0.9379	High Similarity	NPC148185
0.9363	High Similarity	NPC477627
0.9268	High Similarity	NPC80360
0.9264	High Similarity	NPC469438
0.9212	High Similarity	NPC195114
0.9211	High Similarity	NPC222102
0.9211	High Similarity	NPC303429
0.9157	High Similarity	NPC188217
0.9152	High Similarity	NPC260300
0.915	High Similarity	NPC469415
0.913	High Similarity	NPC469419
0.9091	High Similarity	NPC469397
0.8974	High Similarity	NPC469422
0.8974	High Similarity	NPC469398
0.8968	High Similarity	NPC87630
0.8968	High Similarity	NPC116292
0.8968	High Similarity	NPC179128
0.8968	High Similarity	NPC267469
0.891	High Similarity	NPC469477
0.891	High Similarity	NPC133430
0.8854	High Similarity	NPC5115
0.8854	High Similarity	NPC34066
0.8846	High Similarity	NPC35160
0.8846	High Similarity	NPC162569
0.881	High Similarity	NPC469418
0.875	High Similarity	NPC477623
0.871	High Similarity	NPC208293
0.8688	High Similarity	NPC469399
0.8599	High Similarity	NPC469448
0.859	High Similarity	NPC320734
0.858	High Similarity	NPC104275
0.858	High Similarity	NPC469354
0.858	High Similarity	NPC4747
0.8553	High Similarity	NPC289021
0.8553	High Similarity	NPC158546
0.8544	High Similarity	NPC161955
0.8535	High Similarity	NPC470330
0.8516	High Similarity	NPC478250
0.8509	High Similarity	NPC469417
0.85	High Similarity	NPC478235
0.8471	Intermediate Similarity	NPC473867
0.8457	Intermediate Similarity	NPC156624
0.8457	Intermediate Similarity	NPC172920
0.8447	Intermediate Similarity	NPC229354
0.8438	Intermediate Similarity	NPC474620
0.8434	Intermediate Similarity	NPC100420
0.8424	Intermediate Similarity	NPC69868
0.8408	Intermediate Similarity	NPC469513
0.8402	Intermediate Similarity	NPC469421
0.8397	Intermediate Similarity	NPC204644
0.8383	Intermediate Similarity	NPC469420
0.8382	Intermediate Similarity	NPC102367
0.8354	Intermediate Similarity	NPC119773
0.8354	Intermediate Similarity	NPC475539
0.8354	Intermediate Similarity	NPC143246
0.8354	Intermediate Similarity	NPC474268
0.8344	Intermediate Similarity	NPC77922
0.8344	Intermediate Similarity	NPC473281
0.8333	Intermediate Similarity	NPC257847
0.8323	Intermediate Similarity	NPC472576
0.8323	Intermediate Similarity	NPC97947
0.8323	Intermediate Similarity	NPC161151
0.8323	Intermediate Similarity	NPC118080
0.8323	Intermediate Similarity	NPC27377
0.8323	Intermediate Similarity	NPC87448
0.8323	Intermediate Similarity	NPC291599
0.8323	Intermediate Similarity	NPC41481
0.8314	Intermediate Similarity	NPC475613
0.8313	Intermediate Similarity	NPC478234
0.8313	Intermediate Similarity	NPC478236
0.8303	Intermediate Similarity	NPC314795
0.8294	Intermediate Similarity	NPC475058
0.8291	Intermediate Similarity	NPC475528
0.8289	Intermediate Similarity	NPC114116
0.8272	Intermediate Similarity	NPC469456
0.8272	Intermediate Similarity	NPC221249
0.8258	Intermediate Similarity	NPC100913
0.8258	Intermediate Similarity	NPC275592
0.8258	Intermediate Similarity	NPC97667
0.8258	Intermediate Similarity	NPC90614
0.8258	Intermediate Similarity	NPC171207
0.825	Intermediate Similarity	NPC476173
0.8247	Intermediate Similarity	NPC471345
0.8246	Intermediate Similarity	NPC13989
0.8242	Intermediate Similarity	NPC226759
0.8235	Intermediate Similarity	NPC476017
0.8232	Intermediate Similarity	NPC472807
0.8228	Intermediate Similarity	NPC202391
0.8228	Intermediate Similarity	NPC296659
0.8214	Intermediate Similarity	NPC109990
0.8214	Intermediate Similarity	NPC471861
0.821	Intermediate Similarity	NPC140151
0.8208	Intermediate Similarity	NPC11062
0.8205	Intermediate Similarity	NPC16912
0.8204	Intermediate Similarity	NPC471493
0.8187	Intermediate Similarity	NPC473149
0.8182	Intermediate Similarity	NPC283480
0.8182	Intermediate Similarity	NPC148323
0.8176	Intermediate Similarity	NPC210330
0.8166	Intermediate Similarity	NPC329647
0.8166	Intermediate Similarity	NPC470735
0.8166	Intermediate Similarity	NPC102465
0.8166	Intermediate Similarity	NPC180586
0.8166	Intermediate Similarity	NPC475979
0.8165	Intermediate Similarity	NPC475759
0.8165	Intermediate Similarity	NPC38696
0.8165	Intermediate Similarity	NPC470152
0.8165	Intermediate Similarity	NPC241951
0.816	Intermediate Similarity	NPC469730
0.816	Intermediate Similarity	NPC132599
0.816	Intermediate Similarity	NPC194705
0.816	Intermediate Similarity	NPC473632
0.8155	Intermediate Similarity	NPC97637
0.8155	Intermediate Similarity	NPC41009
0.8155	Intermediate Similarity	NPC145847
0.8155	Intermediate Similarity	NPC187934
0.8155	Intermediate Similarity	NPC477491
0.8148	Intermediate Similarity	NPC104172
0.8148	Intermediate Similarity	NPC35097
0.8148	Intermediate Similarity	NPC88886
0.8148	Intermediate Similarity	NPC240592
0.8148	Intermediate Similarity	NPC117346
0.8148	Intermediate Similarity	NPC247219
0.8148	Intermediate Similarity	NPC327962
0.8144	Intermediate Similarity	NPC208676
0.8144	Intermediate Similarity	NPC269668
0.8144	Intermediate Similarity	NPC130489
0.8141	Intermediate Similarity	NPC472547
0.8137	Intermediate Similarity	NPC477483
0.8137	Intermediate Similarity	NPC325032
0.8137	Intermediate Similarity	NPC66991
0.8137	Intermediate Similarity	NPC81835
0.8133	Intermediate Similarity	NPC257309
0.8133	Intermediate Similarity	NPC208651
0.8133	Intermediate Similarity	NPC206641
0.8133	Intermediate Similarity	NPC187205
0.8133	Intermediate Similarity	NPC475663
0.8133	Intermediate Similarity	NPC49173
0.8133	Intermediate Similarity	NPC286919
0.8125	Intermediate Similarity	NPC473147
0.8121	Intermediate Similarity	NPC174599
0.8121	Intermediate Similarity	NPC192219
0.8121	Intermediate Similarity	NPC203757
0.8121	Intermediate Similarity	NPC82190
0.8113	Intermediate Similarity	NPC476973
0.8113	Intermediate Similarity	NPC29704
0.8113	Intermediate Similarity	NPC469349
0.8113	Intermediate Similarity	NPC177940
0.8113	Intermediate Similarity	NPC473088
0.8113	Intermediate Similarity	NPC472575
0.8113	Intermediate Similarity	NPC472568
0.8113	Intermediate Similarity	NPC194938
0.8113	Intermediate Similarity	NPC471104
0.8113	Intermediate Similarity	NPC470157
0.8113	Intermediate Similarity	NPC174982
0.8113	Intermediate Similarity	NPC472572
0.8113	Intermediate Similarity	NPC200471
0.8113	Intermediate Similarity	NPC70403
0.8113	Intermediate Similarity	NPC470159
0.8113	Intermediate Similarity	NPC184817
0.8113	Intermediate Similarity	NPC96903
0.8113	Intermediate Similarity	NPC63304
0.8113	Intermediate Similarity	NPC472571
0.8113	Intermediate Similarity	NPC158663
0.8113	Intermediate Similarity	NPC171525
0.8107	Intermediate Similarity	NPC471286
0.8107	Intermediate Similarity	NPC93172
0.8107	Intermediate Similarity	NPC91288
0.8107	Intermediate Similarity	NPC97574
0.8101	Intermediate Similarity	NPC163087
0.8101	Intermediate Similarity	NPC477894
0.8101	Intermediate Similarity	NPC91703
0.8098	Intermediate Similarity	NPC472658
0.8098	Intermediate Similarity	NPC471135
0.8098	Intermediate Similarity	NPC472657
0.8095	Intermediate Similarity	NPC285567
0.8095	Intermediate Similarity	NPC283209
0.8092	Intermediate Similarity	NPC316539
0.8092	Intermediate Similarity	NPC195972
0.8089	Intermediate Similarity	NPC77493
0.8086	Intermediate Similarity	NPC197037
0.8086	Intermediate Similarity	NPC471103
0.8086	Intermediate Similarity	NPC96599
0.8086	Intermediate Similarity	NPC92117
0.8086	Intermediate Similarity	NPC75945
0.8084	Intermediate Similarity	NPC76211
0.8084	Intermediate Similarity	NPC53139
0.8084	Intermediate Similarity	NPC469384
0.8075	Intermediate Similarity	NPC286038
0.8072	Intermediate Similarity	NPC195954
0.8072	Intermediate Similarity	NPC88007

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC293568 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	268
0.1-0.2	737
0.2-0.3	1536
0.3-0.4	2585
0.4-0.5	2287
0.5-0.6	1216
0.6-0.7	416
0.7-0.8	115
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8011	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD7228	Approved
0.787	Intermediate Similarity	NPD6234	Discontinued
0.7857	Intermediate Similarity	NPD4965	Approved
0.7857	Intermediate Similarity	NPD4966	Approved
0.7857	Intermediate Similarity	NPD4967	Phase 2
0.7765	Intermediate Similarity	NPD8434	Phase 2
0.7764	Intermediate Similarity	NPD4628	Phase 3
0.7706	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD7266	Discontinued
0.7684	Intermediate Similarity	NPD6559	Discontinued
0.7684	Intermediate Similarity	NPD7685	Pre-registration
0.7679	Intermediate Similarity	NPD37	Approved
0.7657	Intermediate Similarity	NPD3818	Discontinued
0.7614	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD6190	Approved
0.7584	Intermediate Similarity	NPD7240	Approved
0.7571	Intermediate Similarity	NPD7074	Phase 3
0.7557	Intermediate Similarity	NPD7799	Discontinued
0.7515	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7054	Approved
0.7514	Intermediate Similarity	NPD5844	Phase 1
0.75	Intermediate Similarity	NPD8312	Approved
0.75	Intermediate Similarity	NPD8313	Approved
0.75	Intermediate Similarity	NPD7458	Discontinued
0.7472	Intermediate Similarity	NPD7472	Approved
0.7471	Intermediate Similarity	NPD7199	Phase 2
0.7459	Intermediate Similarity	NPD8407	Phase 2
0.7456	Intermediate Similarity	NPD4380	Phase 2
0.7444	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD6797	Phase 2
0.7405	Intermediate Similarity	NPD3764	Approved
0.7399	Intermediate Similarity	NPD7075	Discontinued
0.7389	Intermediate Similarity	NPD8368	Discontinued
0.7389	Intermediate Similarity	NPD7251	Discontinued
0.7381	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7377	Intermediate Similarity	NPD8150	Discontinued
0.7375	Intermediate Similarity	NPD230	Phase 1
0.7348	Intermediate Similarity	NPD7808	Phase 3
0.7344	Intermediate Similarity	NPD8319	Approved
0.7344	Intermediate Similarity	NPD8320	Phase 1
0.7342	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD6534	Approved
0.7326	Intermediate Similarity	NPD6535	Approved
0.7326	Intermediate Similarity	NPD8455	Phase 2
0.7302	Intermediate Similarity	NPD7700	Phase 2
0.7302	Intermediate Similarity	NPD7699	Phase 2
0.7292	Intermediate Similarity	NPD7435	Discontinued
0.7288	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD2534	Approved
0.7262	Intermediate Similarity	NPD2532	Approved
0.7262	Intermediate Similarity	NPD2533	Approved
0.7237	Intermediate Similarity	NPD9545	Approved
0.7235	Intermediate Similarity	NPD1653	Approved
0.7232	Intermediate Similarity	NPD6232	Discontinued
0.7229	Intermediate Similarity	NPD8166	Discontinued
0.7229	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7819	Suspended
0.7225	Intermediate Similarity	NPD6781	Approved
0.7225	Intermediate Similarity	NPD6776	Approved
0.7225	Intermediate Similarity	NPD6778	Approved
0.7225	Intermediate Similarity	NPD6782	Approved
0.7225	Intermediate Similarity	NPD6779	Approved
0.7225	Intermediate Similarity	NPD6780	Approved
0.7225	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD6777	Approved
0.7216	Intermediate Similarity	NPD5494	Approved
0.7207	Intermediate Similarity	NPD7473	Discontinued
0.7204	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD8127	Discontinued
0.7173	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD6801	Discontinued
0.7168	Intermediate Similarity	NPD1934	Approved
0.716	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD6166	Phase 2
0.7151	Intermediate Similarity	NPD6599	Discontinued
0.7151	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7236	Approved
0.7143	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD1465	Phase 2
0.7118	Intermediate Similarity	NPD6273	Approved
0.7113	Intermediate Similarity	NPD7697	Approved
0.7113	Intermediate Similarity	NPD7680	Approved
0.7113	Intermediate Similarity	NPD7696	Phase 3
0.7113	Intermediate Similarity	NPD7497	Discontinued
0.7113	Intermediate Similarity	NPD7698	Approved
0.7112	Intermediate Similarity	NPD8361	Approved
0.7112	Intermediate Similarity	NPD8360	Approved
0.7108	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD8151	Discontinued
0.7099	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD7874	Approved
0.7071	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD7701	Phase 2
0.7052	Intermediate Similarity	NPD7028	Phase 2
0.7041	Intermediate Similarity	NPD7999	Approved
0.7037	Intermediate Similarity	NPD6663	Approved
0.7035	Intermediate Similarity	NPD7783	Phase 2
0.7035	Intermediate Similarity	NPD7239	Suspended
0.7035	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD5760	Phase 2
0.7029	Intermediate Similarity	NPD5761	Phase 2
0.7021	Intermediate Similarity	NPD8435	Approved
0.7015	Intermediate Similarity	NPD7930	Approved
0.7011	Intermediate Similarity	NPD6764	Approved
0.7011	Intermediate Similarity	NPD6765	Approved
0.7011	Intermediate Similarity	NPD7411	Suspended
0.7	Intermediate Similarity	NPD6213	Phase 3
0.7	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6212	Phase 3
0.699	Remote Similarity	NPD7870	Phase 2
0.699	Remote Similarity	NPD7871	Phase 2
0.6989	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD3817	Phase 2
0.6988	Remote Similarity	NPD2935	Discontinued
0.6983	Remote Similarity	NPD6959	Discontinued
0.6978	Remote Similarity	NPD3751	Discontinued
0.6974	Remote Similarity	NPD6823	Phase 2
0.695	Remote Similarity	NPD7801	Approved
0.6949	Remote Similarity	NPD3882	Suspended
0.6946	Remote Similarity	NPD8404	Phase 2
0.6937	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6932	Remote Similarity	NPD2801	Approved
0.6923	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7003	Approved
0.6923	Remote Similarity	NPD3750	Approved
0.6915	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.691	Remote Similarity	NPD3749	Approved
0.6908	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD1549	Phase 2
0.6901	Remote Similarity	NPD6799	Approved
0.6898	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD5736	Approved
0.6893	Remote Similarity	NPD5402	Approved
0.6886	Remote Similarity	NPD6100	Approved
0.6886	Remote Similarity	NPD6099	Approved
0.6872	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD6784	Approved
0.6862	Remote Similarity	NPD6785	Approved
0.686	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.686	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6851	Remote Similarity	NPD5711	Approved
0.6851	Remote Similarity	NPD3787	Discontinued
0.6851	Remote Similarity	NPD5710	Approved
0.6845	Remote Similarity	NPD6002	Phase 3
0.6845	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6845	Remote Similarity	NPD6005	Phase 3
0.6845	Remote Similarity	NPD6004	Phase 3
0.6845	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6826	Remote Similarity	NPD1510	Phase 2
0.6815	Remote Similarity	NPD5126	Approved
0.6815	Remote Similarity	NPD5125	Phase 3
0.68	Remote Similarity	NPD3226	Approved
0.68	Remote Similarity	NPD7585	Approved
0.6784	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD5403	Approved
0.6766	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6766	Remote Similarity	NPD7097	Phase 1
0.6765	Remote Similarity	NPD6674	Discontinued
0.6765	Remote Similarity	NPD2800	Approved
0.6763	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.676	Remote Similarity	NPD7768	Phase 2
0.676	Remote Similarity	NPD7057	Phase 3
0.676	Remote Similarity	NPD7058	Phase 2
0.675	Remote Similarity	NPD7583	Approved
0.6747	Remote Similarity	NPD6355	Discontinued
0.6731	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD7033	Discontinued
0.6725	Remote Similarity	NPD4110	Phase 3
0.6725	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD8485	Approved
0.6707	Remote Similarity	NPD1607	Approved
0.6705	Remote Similarity	NPD1511	Approved
0.6687	Remote Similarity	NPD9269	Phase 2
0.6687	Remote Similarity	NPD1240	Approved
0.6686	Remote Similarity	NPD5408	Approved
0.6686	Remote Similarity	NPD2796	Approved
0.6686	Remote Similarity	NPD2438	Suspended
0.6686	Remote Similarity	NPD5404	Approved
0.6686	Remote Similarity	NPD5405	Approved
0.6686	Remote Similarity	NPD5406	Approved
0.6667	Remote Similarity	NPD7584	Approved
0.6667	Remote Similarity	NPD3094	Phase 2
0.6667	Remote Similarity	NPD5401	Approved
0.6667	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6647	Remote Similarity	NPD5124	Phase 1
0.6647	Remote Similarity	NPD2346	Discontinued
0.6647	Remote Similarity	NPD5123	Clinical (unspecified phase)

Structure

CID293568 OpenBabel06191716102D 35 40 0 0 1 0 0 0 0 0999 V2000 0.8913 0.2196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8224 -0.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 -0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -1.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 -2.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1329 -1.8442 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8905 -1.5424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7810 -1.0283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7810 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4858 0.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 0.5141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3776 -2.4240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5564 -0.7227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1670 -1.5853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1853 -2.8428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4258 -0.6194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8905 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 -0.4546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -1.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 1.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -3.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 -0.4502 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 -0.8905 1.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 -1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 -3.2012 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 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 21 1 0 0 0 0 9 31 1 0 0 0 0 10 17 1 0 0 0 0 11 25 1 0 0 0 0 12 7 1 6 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 21 1 1 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 1 0 0 0 15 16 1 0 0 0 0 15 27 1 6 0 0 0 16 18 1 0 0 0 0 16 28 1 1 0 0 0 17 29 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 6 0 0 0 19 21 1 1 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 1 0 0 0 20 34 1 0 0 0 0 21 23 1 6 0 0 0 22 30 1 6 0 0 0 22 35 1 0 0 0 0 23 33 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	46882883
ChEMBL	CHEMBL1078550
ZINC

Physicochemical Properties

Molecular Weight:	496.16
ALogP:	-3.8515
MLogP:	2.67
XLogP:	-0.376
# Rotatable Bonds:	14
Polar Surface Area:	184.6
# H-Bond Aceptor:	11
# H-Bond Donor:	6
# Rings:	5
# Heavy Atoms:	35

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