NPASS Natural Product

Natural Product: NPC213723

Natural Product ID:	NPC213723
Common Name:	Apiopaeonoside
IUPAC Name:	1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
Synonyms:	Apiopaeonoside
Molecular Formula:	C20H28O12
Standard InCHIKey:	IDZZECHGWAZTIB-NYBIBFQCSA-N
Standard InCHI:	InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1
Canonical SMILES:	COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Collection Time	Reference
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota	Daejeon, Korea	2007-JAN	PMID[19670875]
NPO22550	Paeonia suffruticosa	Species	Paeoniaceae	Eukaryota			TM-MC*
NPO21458	Radix paeoniae rubra	Species	Lymnaeidae	Eukaryota			TCMSP*
NPO9121	Mori follum	NA	NA	NA			TCMSP*
NPO24892	Cortex moutan	NA	NA	NA			TCMSP*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
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

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 NPC213723 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	251
0.1-0.2	1067
0.2-0.3	2352
0.3-0.4	5591
0.4-0.5	7082
0.5-0.6	3630
0.6-0.7	3892
0.7-0.8	4361
0.8-0.85	1790
0.85-0.9	671
0.9-0.95	187
0.95-1	15

Similarity Score	Similarity Level	Natural Product ID
0.979	High Similarity	NPC218685
0.9658	High Similarity	NPC23253
0.9595	High Similarity	NPC99233
0.9592	High Similarity	NPC88484
0.9592	High Similarity	NPC259767
0.9589	High Similarity	NPC191154
0.9586	High Similarity	NPC199335
0.953	High Similarity	NPC206378
0.953	High Similarity	NPC45165
0.953	High Similarity	NPC170475
0.953	High Similarity	NPC295613
0.953	High Similarity	NPC473657
0.9527	High Similarity	NPC106625
0.9524	High Similarity	NPC134819
0.9517	High Similarity	NPC23084
0.9467	High Similarity	NPC44931
0.9467	High Similarity	NPC23817
0.9467	High Similarity	NPC129827
0.9467	High Similarity	NPC43638
0.9467	High Similarity	NPC65003
0.9467	High Similarity	NPC473512
0.9463	High Similarity	NPC169248
0.9463	High Similarity	NPC26195
0.9463	High Similarity	NPC39351
0.9463	High Similarity	NPC72649
0.9463	High Similarity	NPC95090
0.9463	High Similarity	NPC97052
0.9463	High Similarity	NPC27408
0.9459	High Similarity	NPC121001
0.9459	High Similarity	NPC259182
0.9456	High Similarity	NPC106025
0.9456	High Similarity	NPC477240
0.9456	High Similarity	NPC214454
0.9408	High Similarity	NPC303913
0.9404	High Similarity	NPC138811
0.9404	High Similarity	NPC43761
0.9404	High Similarity	NPC22062
0.9404	High Similarity	NPC473634
0.9404	High Similarity	NPC73511
0.94	High Similarity	NPC149368
0.94	High Similarity	NPC265480
0.94	High Similarity	NPC127406
0.9396	High Similarity	NPC143851
0.9396	High Similarity	NPC83283
0.9396	High Similarity	NPC210003
0.9396	High Similarity	NPC268950
0.9396	High Similarity	NPC211158
0.9396	High Similarity	NPC108706
0.9396	High Similarity	NPC29763
0.9396	High Similarity	NPC78021
0.9396	High Similarity	NPC87304
0.9396	High Similarity	NPC39360
0.9392	High Similarity	NPC190217
0.9342	High Similarity	NPC200708
0.9342	High Similarity	NPC142860
0.9342	High Similarity	NPC97285
0.9342	High Similarity	NPC246469
0.9342	High Similarity	NPC187379
0.9342	High Similarity	NPC473623
0.9342	High Similarity	NPC271270
0.9342	High Similarity	NPC472320
0.9342	High Similarity	NPC153342
0.9342	High Similarity	NPC271479
0.9338	High Similarity	NPC182634
0.9338	High Similarity	NPC108831
0.9338	High Similarity	NPC161749
0.9338	High Similarity	NPC197896
0.9338	High Similarity	NPC60966
0.9338	High Similarity	NPC313163
0.9338	High Similarity	NPC6985
0.9338	High Similarity	NPC156457
0.9338	High Similarity	NPC258035
0.9333	High Similarity	NPC470603
0.9333	High Similarity	NPC470605
0.9333	High Similarity	NPC470604
0.9301	High Similarity	NPC79908
0.9281	High Similarity	NPC253788
0.9281	High Similarity	NPC476215
0.9281	High Similarity	NPC473438
0.9281	High Similarity	NPC276377
0.9281	High Similarity	NPC265885
0.9281	High Similarity	NPC249281
0.9281	High Similarity	NPC116458
0.9281	High Similarity	NPC215710
0.9281	High Similarity	NPC101636
0.9281	High Similarity	NPC163242
0.9281	High Similarity	NPC139320
0.9281	High Similarity	NPC246943
0.9281	High Similarity	NPC181465
0.9281	High Similarity	NPC173582
0.9276	High Similarity	NPC320283
0.9276	High Similarity	NPC111929
0.9276	High Similarity	NPC308265
0.9276	High Similarity	NPC472459
0.9276	High Similarity	NPC41121
0.9272	High Similarity	NPC203500
0.9272	High Similarity	NPC17521
0.9272	High Similarity	NPC323593
0.9272	High Similarity	NPC307938
0.9221	High Similarity	NPC472876
0.9221	High Similarity	NPC240306
0.9221	High Similarity	NPC190450
0.9221	High Similarity	NPC244875
0.9221	High Similarity	NPC259834
0.9221	High Similarity	NPC44947
0.9221	High Similarity	NPC298171
0.9221	High Similarity	NPC475382
0.9216	High Similarity	NPC304741
0.9216	High Similarity	NPC471079
0.9216	High Similarity	NPC136761
0.9216	High Similarity	NPC470405
0.9211	High Similarity	NPC122809
0.9211	High Similarity	NPC470606
0.9211	High Similarity	NPC135391
0.9211	High Similarity	NPC78263
0.9211	High Similarity	NPC77672
0.9211	High Similarity	NPC54802
0.9211	High Similarity	NPC197304
0.9211	High Similarity	NPC133671
0.9195	High Similarity	NPC38775
0.9161	High Similarity	NPC473644
0.9161	High Similarity	NPC311850
0.9161	High Similarity	NPC257566
0.9161	High Similarity	NPC124155
0.9156	High Similarity	NPC477629
0.9156	High Similarity	NPC297987
0.9156	High Similarity	NPC170052
0.9156	High Similarity	NPC182045
0.9156	High Similarity	NPC210961
0.9156	High Similarity	NPC47923
0.9156	High Similarity	NPC195685
0.9156	High Similarity	NPC270675
0.9156	High Similarity	NPC48093
0.9156	High Similarity	NPC224530
0.9156	High Similarity	NPC135846
0.9156	High Similarity	NPC85707
0.9156	High Similarity	NPC216496
0.9156	High Similarity	NPC477628
0.9156	High Similarity	NPC64305
0.9156	High Similarity	NPC129217
0.9156	High Similarity	NPC472994
0.9156	High Similarity	NPC159579
0.9156	High Similarity	NPC259957
0.915	High Similarity	NPC470607
0.9145	High Similarity	NPC261866
0.9116	High Similarity	NPC474044
0.9103	High Similarity	NPC284277
0.9103	High Similarity	NPC135358
0.9103	High Similarity	NPC475979
0.9103	High Similarity	NPC475366
0.9103	High Similarity	NPC287889
0.9103	High Similarity	NPC475497
0.9103	High Similarity	NPC139060
0.9097	High Similarity	NPC27942
0.9097	High Similarity	NPC150164
0.9097	High Similarity	NPC127782
0.9097	High Similarity	NPC131745
0.9097	High Similarity	NPC300537
0.9091	High Similarity	NPC110349
0.9085	High Similarity	NPC288084
0.9051	High Similarity	NPC61791
0.9051	High Similarity	NPC229687
0.9045	High Similarity	NPC5778
0.9045	High Similarity	NPC203145
0.9045	High Similarity	NPC298666
0.9045	High Similarity	NPC11432
0.9045	High Similarity	NPC262222
0.9045	High Similarity	NPC189564
0.9045	High Similarity	NPC256188
0.9045	High Similarity	NPC186816
0.9045	High Similarity	NPC210073
0.9045	High Similarity	NPC64425
0.9045	High Similarity	NPC221342
0.9045	High Similarity	NPC142142
0.9045	High Similarity	NPC476470
0.9045	High Similarity	NPC70441
0.9045	High Similarity	NPC32641
0.9045	High Similarity	NPC236934
0.9045	High Similarity	NPC115674
0.9045	High Similarity	NPC68592
0.9045	High Similarity	NPC12013
0.9045	High Similarity	NPC477613
0.9038	High Similarity	NPC168822
0.9038	High Similarity	NPC179198
0.9038	High Similarity	NPC278419
0.9038	High Similarity	NPC80068
0.9038	High Similarity	NPC183672
0.9038	High Similarity	NPC121703
0.9038	High Similarity	NPC29830
0.9038	High Similarity	NPC66087
0.9038	High Similarity	NPC88023
0.9038	High Similarity	NPC309025
0.9038	High Similarity	NPC88043
0.9038	High Similarity	NPC243930
0.9038	High Similarity	NPC19709
0.9034	High Similarity	NPC80098
0.9032	High Similarity	NPC470125
0.9032	High Similarity	NPC282169
0.9026	High Similarity	NPC104677
0.9021	High Similarity	NPC294470

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC213723 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	259
0.1-0.2	832
0.2-0.3	1633
0.3-0.4	2581
0.4-0.5	2069
0.5-0.6	1175
0.6-0.7	412
0.7-0.8	156
0.8-0.85	26
0.85-0.9	17
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9338	High Similarity	NPD4381	Clinical (unspecified phase)
0.8931	High Similarity	NPD7054	Approved
0.8931	High Similarity	NPD7804	Clinical (unspecified phase)
0.8875	High Similarity	NPD7472	Approved
0.8875	High Similarity	NPD7074	Phase 3
0.882	High Similarity	NPD6797	Phase 2
0.8765	High Similarity	NPD7251	Discontinued
0.875	High Similarity	NPD3818	Discontinued
0.8712	High Similarity	NPD7808	Phase 3
0.8693	High Similarity	NPD4380	Phase 2
0.8667	High Similarity	NPD6799	Approved
0.8645	High Similarity	NPD7096	Clinical (unspecified phase)
0.8599	High Similarity	NPD7075	Discontinued
0.8581	High Similarity	NPD1549	Phase 2
0.8581	High Similarity	NPD6801	Discontinued
0.8537	High Similarity	NPD6559	Discontinued
0.8514	High Similarity	NPD1550	Clinical (unspecified phase)
0.8514	High Similarity	NPD1552	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD1934	Approved
0.8446	Intermediate Similarity	NPD2796	Approved
0.8408	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD7411	Suspended
0.8395	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD6166	Phase 2
0.8395	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8377	Intermediate Similarity	NPD5403	Approved
0.8366	Intermediate Similarity	NPD5401	Approved
0.8354	Intermediate Similarity	NPD3817	Phase 2
0.8333	Intermediate Similarity	NPD6599	Discontinued
0.8291	Intermediate Similarity	NPD7819	Suspended
0.8247	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD2801	Approved
0.8133	Intermediate Similarity	NPD1510	Phase 2
0.8129	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD5402	Approved
0.8108	Intermediate Similarity	NPD1240	Approved
0.8105	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD3882	Suspended
0.8065	Intermediate Similarity	NPD1511	Approved
0.8037	Intermediate Similarity	NPD5494	Approved
0.8	Intermediate Similarity	NPD1607	Approved
0.7973	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD1512	Approved
0.7879	Intermediate Similarity	NPD6959	Discontinued
0.7871	Intermediate Similarity	NPD4628	Phase 3
0.7862	Intermediate Similarity	NPD1653	Approved
0.7847	Intermediate Similarity	NPD1091	Approved
0.7844	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD8455	Phase 2
0.7824	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD1933	Approved
0.7806	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD8312	Approved
0.7791	Intermediate Similarity	NPD8313	Approved
0.7784	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD3751	Discontinued
0.7742	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD1551	Phase 2
0.7725	Intermediate Similarity	NPD3787	Discontinued
0.7718	Intermediate Similarity	NPD6832	Phase 2
0.7717	Intermediate Similarity	NPD7584	Approved
0.7706	Intermediate Similarity	NPD5844	Phase 1
0.7692	Intermediate Similarity	NPD1652	Phase 2
0.7688	Intermediate Similarity	NPD920	Approved
0.7665	Intermediate Similarity	NPD7199	Phase 2
0.7643	Intermediate Similarity	NPD3750	Approved
0.7636	Intermediate Similarity	NPD7768	Phase 2
0.7603	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD3749	Approved
0.758	Intermediate Similarity	NPD1243	Approved
0.758	Intermediate Similarity	NPD2800	Approved
0.7562	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD9717	Approved
0.7548	Intermediate Similarity	NPD3748	Approved
0.7547	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD6651	Approved
0.7515	Intermediate Similarity	NPD6232	Discontinued
0.7515	Intermediate Similarity	NPD1465	Phase 2
0.7486	Intermediate Similarity	NPD6777	Approved
0.7486	Intermediate Similarity	NPD6779	Approved
0.7486	Intermediate Similarity	NPD6782	Approved
0.7486	Intermediate Similarity	NPD6778	Approved
0.7486	Intermediate Similarity	NPD6780	Approved
0.7486	Intermediate Similarity	NPD6781	Approved
0.7486	Intermediate Similarity	NPD6776	Approved
0.7485	Intermediate Similarity	NPD7473	Discontinued
0.7471	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD2798	Approved
0.7453	Intermediate Similarity	NPD2533	Approved
0.7453	Intermediate Similarity	NPD2534	Approved
0.7453	Intermediate Similarity	NPD2532	Approved
0.7447	Intermediate Similarity	NPD8151	Discontinued
0.744	Intermediate Similarity	NPD919	Approved
0.7436	Intermediate Similarity	NPD2799	Discontinued
0.7436	Intermediate Similarity	NPD7033	Discontinued
0.7418	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD5953	Discontinued
0.74	Intermediate Similarity	NPD1203	Approved
0.7399	Intermediate Similarity	NPD7286	Phase 2
0.7389	Intermediate Similarity	NPD2935	Discontinued
0.7386	Intermediate Similarity	NPD2313	Discontinued
0.7386	Intermediate Similarity	NPD6798	Discontinued
0.7378	Intermediate Similarity	NPD7458	Discontinued
0.7371	Intermediate Similarity	NPD7685	Pre-registration
0.7368	Intermediate Similarity	NPD3926	Phase 2
0.7366	Intermediate Similarity	NPD7698	Approved
0.7366	Intermediate Similarity	NPD7697	Approved
0.7366	Intermediate Similarity	NPD7435	Discontinued
0.7366	Intermediate Similarity	NPD7696	Phase 3
0.7358	Intermediate Similarity	NPD2654	Approved
0.7355	Intermediate Similarity	NPD230	Phase 1
0.7355	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD5124	Phase 1
0.7355	Intermediate Similarity	NPD447	Suspended
0.7353	Intermediate Similarity	NPD1247	Approved
0.7351	Intermediate Similarity	NPD1019	Discontinued
0.7349	Intermediate Similarity	NPD37	Approved
0.7342	Intermediate Similarity	NPD7266	Discontinued
0.7341	Intermediate Similarity	NPD7228	Approved
0.734	Intermediate Similarity	NPD7583	Approved
0.7338	Intermediate Similarity	NPD6233	Phase 2
0.7326	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD4965	Approved
0.7321	Intermediate Similarity	NPD4967	Phase 2
0.7321	Intermediate Similarity	NPD4966	Approved
0.7302	Intermediate Similarity	NPD7701	Phase 2
0.7302	Intermediate Similarity	NPD7585	Approved
0.7296	Intermediate Similarity	NPD2424	Discontinued
0.729	Intermediate Similarity	NPD1613	Approved
0.729	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD7783	Phase 2
0.7273	Intermediate Similarity	NPD3226	Approved
0.7248	Intermediate Similarity	NPD422	Phase 1
0.7244	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD4661	Approved
0.7239	Intermediate Similarity	NPD4662	Approved
0.7235	Intermediate Similarity	NPD6234	Discontinued
0.7234	Intermediate Similarity	NPD7871	Phase 2
0.7234	Intermediate Similarity	NPD7870	Phase 2
0.7233	Intermediate Similarity	NPD2346	Discontinued
0.7233	Intermediate Similarity	NPD2344	Approved
0.7232	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD1241	Discontinued
0.7219	Intermediate Similarity	NPD6823	Phase 2
0.7213	Intermediate Similarity	NPD6535	Approved
0.7213	Intermediate Similarity	NPD6534	Approved
0.7211	Intermediate Similarity	NPD9545	Approved
0.7205	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD7700	Phase 2
0.7189	Intermediate Similarity	NPD7699	Phase 2
0.7186	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD943	Approved
0.7175	Intermediate Similarity	NPD7240	Approved
0.7175	Intermediate Similarity	NPD6104	Discontinued
0.717	Intermediate Similarity	NPD6100	Approved
0.717	Intermediate Similarity	NPD6099	Approved
0.7167	Intermediate Similarity	NPD8434	Phase 2
0.7161	Intermediate Similarity	NPD3268	Approved
0.7152	Intermediate Similarity	NPD7097	Phase 1
0.7143	Intermediate Similarity	NPD4908	Phase 1
0.7143	Intermediate Similarity	NPD6844	Discontinued
0.7135	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD7874	Approved
0.7134	Intermediate Similarity	NPD6355	Discontinued
0.7134	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD4363	Phase 3
0.712	Intermediate Similarity	NPD4360	Phase 2
0.7111	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7098	Intermediate Similarity	NPD7801	Approved
0.7095	Intermediate Similarity	NPD1548	Phase 1
0.7075	Intermediate Similarity	NPD9493	Approved
0.707	Intermediate Similarity	NPD3142	Approved
0.707	Intermediate Similarity	NPD3140	Approved
0.7059	Intermediate Similarity	NPD2797	Approved
0.7059	Intermediate Similarity	NPD5353	Approved
0.7055	Intermediate Similarity	NPD2309	Approved
0.7055	Intermediate Similarity	NPD6190	Approved
0.7055	Intermediate Similarity	NPD2354	Approved
0.7055	Intermediate Similarity	NPD3887	Approved
0.7053	Intermediate Similarity	NPD8320	Phase 1
0.7053	Intermediate Similarity	NPD8319	Approved
0.7051	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD411	Approved
0.7051	Intermediate Similarity	NPD1296	Phase 2
0.7032	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD2403	Approved
0.702	Intermediate Similarity	NPD1610	Phase 2
0.7013	Intermediate Similarity	NPD5647	Approved
0.7011	Intermediate Similarity	NPD5710	Approved
0.7011	Intermediate Similarity	NPD5711	Approved
0.7006	Intermediate Similarity	NPD4062	Phase 3
0.7	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4308	Phase 3

Structure

CID213723 OpenBabel06191716002D 32 34 0 0 1 0 0 0 0 0999 V2000 -3.4641 -0.0000 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 -1.7321 3.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 -3.4641 1.0000 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 -2.5981 1.5000 0.0000 C 0 0 0 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 1.0000 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 4.3301 1.5000 0.0000 C 0 0 1 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 0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 3.4641 0.0000 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 -4.3301 1.5000 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 4.3301 2.5000 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 0.0000 -3.0000 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 -1.7321 -2.0000 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 4.3301 -0.5000 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 -1.7321 -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 8 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 21 2 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 11 14 1 0 0 0 0 11 22 1 1 0 0 0 12 31 1 0 0 0 0 13 7 1 6 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 1 0 0 0 15 16 1 0 0 0 0 15 24 1 1 0 0 0 16 18 1 0 0 0 0 16 25 1 6 0 0 0 17 19 1 0 0 0 0 17 26 1 6 0 0 0 18 20 1 0 0 0 0 18 27 1 1 0 0 0 19 29 1 0 0 0 0 19 30 1 1 0 0 0 20 31 1 6 0 0 0 20 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	442923
ChEMBL	CHEMBL1080061
ZINC

Physicochemical Properties

Molecular Weight:	460.16
ALogP:	-3.7491
MLogP:	2.34
XLogP:	-1.511
# Rotatable Bonds:	15
Polar Surface Area:	184.6
# H-Bond Aceptor:	10
# H-Bond Donor:	6
# Rings:	3
# Heavy Atoms:	32

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