NPASS Natural Product

Natural Product: NPC228357

Natural Product ID:	NPC228357
Common Name:	Woorenoside V
IUPAC Name:	[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
Synonyms:	Woorenoside V
Molecular Formula:	C31H38O13
Standard InCHIKey:	BCLYFWVPMVZSTR-DYDLCFMWSA-N
Standard InCHI:	InChI=1S/C31H38O13/c1-16(8-9-32)30(38)42-15-24-25(35)26(36)27(37)31(43-24)41-10-4-5-17-11-19-20(14-33)28(44-29(19)23(12-17)40-3)18-6-7-21(34)22(13-18)39-2/h4-7,11-13,20,24-28,31-37H,1,8-10,14-15H2,2-3H3/b5-4+/t20-,24-,25-,26+,27-,28+,31-/m1/s1
Canonical SMILES:	OCCC(=C)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO6295	Astragalus trojanus	Species	Fabaceae	Eukaryota		UNPD*
NPO1219	Theobroma speciosum	Species	Malvaceae	Eukaryota		UNPD*
NPO14345	Androsace septentrionalis	Species	Primulaceae	Eukaryota		UNPD*
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota		TCMID*
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	Rhizomes	PMID[11000020]
NPO11281	Euphorbia fortissima	Species	Euphorbiaceae	Eukaryota		UNPD*
NPO16092	Calocephalus knappii	Species	Asteraceae	Eukaryota		UNPD*
NPO10662	Scrippsiella trochoidea	Species	Thoracosphaeraceae	Eukaryota		UNPD*
NPO742	Aloe saponaria	Species	Asphodelaceae	Eukaryota		UNPD*
NPO2787	Cussonia racemosa	Species	Araliaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
IC50	5
Others	1

Activity Type	# Activity
Cell Line	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	19900	nM	11000020
NPT2	Others	Unspecified		IC50	=	19100	nM	11000020
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	25200	nM	11000020
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	59800	nM	11000020
NPT2157	Cell Line	SUP-T1	Homo sapiens	IC50	=	77900	nM	11000020
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	29.8	%	11000020

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 NPC228357 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	248
0.1-0.2	966
0.2-0.3	2145
0.3-0.4	4332
0.4-0.5	6772
0.5-0.6	4801
0.6-0.7	4397
0.7-0.8	5656
0.8-0.85	1254
0.85-0.9	270
0.9-0.95	48
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9477	High Similarity	NPC241600
0.9477	High Similarity	NPC478269
0.9477	High Similarity	NPC173726
0.9404	High Similarity	NPC115466
0.9404	High Similarity	NPC245615
0.9404	High Similarity	NPC61604
0.9404	High Similarity	NPC299706
0.9392	High Similarity	NPC275284
0.9392	High Similarity	NPC193473
0.9392	High Similarity	NPC224674
0.9392	High Similarity	NPC31325
0.9392	High Similarity	NPC15956
0.9392	High Similarity	NPC213074
0.9392	High Similarity	NPC114505
0.9355	High Similarity	NPC478267
0.9257	High Similarity	NPC476301
0.9257	High Similarity	NPC43508
0.9221	High Similarity	NPC163635
0.9211	High Similarity	NPC302610
0.9205	High Similarity	NPC158635
0.9205	High Similarity	NPC229882
0.9205	High Similarity	NPC98624
0.9193	High Similarity	NPC316539
0.9189	High Similarity	NPC217635
0.9189	High Similarity	NPC471667
0.9189	High Similarity	NPC79429
0.9128	High Similarity	NPC163898
0.9122	High Similarity	NPC185307
0.9122	High Similarity	NPC470950
0.9097	High Similarity	NPC478055
0.9097	High Similarity	NPC11411
0.9085	High Similarity	NPC478268
0.9079	High Similarity	NPC472709
0.9079	High Similarity	NPC472710
0.9073	High Similarity	NPC236166
0.9067	High Similarity	NPC199928
0.9062	High Similarity	NPC208818
0.906	High Similarity	NPC232228
0.906	High Similarity	NPC283995
0.906	High Similarity	NPC129417
0.906	High Similarity	NPC470235
0.9054	High Similarity	NPC476356
0.9054	High Similarity	NPC253878
0.9054	High Similarity	NPC131971
0.9032	High Similarity	NPC38699
0.9	High Similarity	NPC38041
0.9	High Similarity	NPC22150
0.9	High Similarity	NPC279298
0.8993	High Similarity	NPC46092
0.8993	High Similarity	NPC478239
0.8986	High Similarity	NPC471414
0.8986	High Similarity	NPC472711
0.8947	High Similarity	NPC270751
0.8947	High Similarity	NPC474795
0.8947	High Similarity	NPC159697
0.8947	High Similarity	NPC474940
0.8947	High Similarity	NPC130959
0.8947	High Similarity	NPC303013
0.894	High Similarity	NPC112861
0.8933	High Similarity	NPC292443
0.8933	High Similarity	NPC110063
0.8926	High Similarity	NPC157816
0.8926	High Similarity	NPC140502
0.8903	High Similarity	NPC115203
0.8889	High Similarity	NPC478242
0.8889	High Similarity	NPC106138
0.8882	High Similarity	NPC39657
0.8874	High Similarity	NPC287615
0.8874	High Similarity	NPC100998
0.8874	High Similarity	NPC252292
0.8874	High Similarity	NPC34587
0.8874	High Similarity	NPC34927
0.8874	High Similarity	NPC83743
0.8874	High Similarity	NPC476382
0.8874	High Similarity	NPC262182
0.8874	High Similarity	NPC18979
0.8874	High Similarity	NPC216819
0.8868	High Similarity	NPC149873
0.8868	High Similarity	NPC7191
0.8867	High Similarity	NPC477898
0.8859	High Similarity	NPC186406
0.8831	High Similarity	NPC470934
0.8831	High Similarity	NPC188393
0.8816	High Similarity	NPC476865
0.8808	High Similarity	NPC284881
0.8808	High Similarity	NPC93433
0.8808	High Similarity	NPC474444
0.8808	High Similarity	NPC264706
0.8808	High Similarity	NPC84181
0.88	High Similarity	NPC246947
0.8797	High Similarity	NPC226759
0.879	High Similarity	NPC186316
0.8788	High Similarity	NPC193377
0.8784	High Similarity	NPC281780
0.8784	High Similarity	NPC470413
0.8784	High Similarity	NPC138738
0.8782	High Similarity	NPC150442
0.8766	High Similarity	NPC181452
0.8766	High Similarity	NPC51328
0.8766	High Similarity	NPC220006
0.8766	High Similarity	NPC474893
0.8766	High Similarity	NPC44452
0.8766	High Similarity	NPC475940
0.8766	High Similarity	NPC286235
0.8766	High Similarity	NPC55158
0.8758	High Similarity	NPC232992
0.875	High Similarity	NPC476864
0.875	High Similarity	NPC476866
0.875	High Similarity	NPC475096
0.875	High Similarity	NPC476868
0.875	High Similarity	NPC476869
0.8742	High Similarity	NPC469654
0.8735	High Similarity	NPC79736
0.8735	High Similarity	NPC67629
0.8734	High Similarity	NPC471405
0.8726	High Similarity	NPC194095
0.8726	High Similarity	NPC327032
0.8726	High Similarity	NPC191046
0.8725	High Similarity	NPC100389
0.8725	High Similarity	NPC226005
0.8718	High Similarity	NPC470264
0.8718	High Similarity	NPC203664
0.8718	High Similarity	NPC169404
0.8718	High Similarity	NPC176186
0.8718	High Similarity	NPC53587
0.8716	High Similarity	NPC10737
0.8716	High Similarity	NPC477939
0.8716	High Similarity	NPC54743
0.8716	High Similarity	NPC177160
0.8716	High Similarity	NPC209985
0.8716	High Similarity	NPC199459
0.8716	High Similarity	NPC29799
0.8716	High Similarity	NPC156502
0.8716	High Similarity	NPC177035
0.8716	High Similarity	NPC52277
0.8716	High Similarity	NPC263367
0.871	High Similarity	NPC475224
0.8704	High Similarity	NPC222531
0.8701	High Similarity	NPC117788
0.8701	High Similarity	NPC261122
0.8701	High Similarity	NPC201148
0.8701	High Similarity	NPC215095
0.8701	High Similarity	NPC290902
0.8701	High Similarity	NPC474856
0.8701	High Similarity	NPC130449
0.8701	High Similarity	NPC3460
0.8701	High Similarity	NPC93924
0.8701	High Similarity	NPC291326
0.8701	High Similarity	NPC300262
0.8701	High Similarity	NPC80732
0.8701	High Similarity	NPC28651
0.8701	High Similarity	NPC248132
0.8701	High Similarity	NPC116229
0.8701	High Similarity	NPC210611
0.8701	High Similarity	NPC474834
0.8701	High Similarity	NPC199311
0.8701	High Similarity	NPC192763
0.8696	High Similarity	NPC22324
0.8693	High Similarity	NPC190714
0.8693	High Similarity	NPC99515
0.8688	High Similarity	NPC44507
0.8684	High Similarity	NPC118385
0.8684	High Similarity	NPC471063
0.8684	High Similarity	NPC472713
0.8684	High Similarity	NPC472712
0.8684	High Similarity	NPC164183
0.8684	High Similarity	NPC187774
0.8684	High Similarity	NPC476867
0.8684	High Similarity	NPC473046
0.8683	High Similarity	NPC267549
0.8679	High Similarity	NPC125495
0.8679	High Similarity	NPC223335
0.8679	High Similarity	NPC40920
0.8675	High Similarity	NPC67467
0.8675	High Similarity	NPC52664
0.8671	High Similarity	NPC10205
0.8671	High Similarity	NPC476065
0.8667	High Similarity	NPC202700
0.8667	High Similarity	NPC106944
0.8662	High Similarity	NPC470769
0.8662	High Similarity	NPC44730
0.8662	High Similarity	NPC474606
0.8658	High Similarity	NPC126206
0.865	High Similarity	NPC59516
0.8649	High Similarity	NPC184938
0.8649	High Similarity	NPC101624
0.8645	High Similarity	NPC471062
0.8645	High Similarity	NPC259347
0.8645	High Similarity	NPC283839
0.8645	High Similarity	NPC476386
0.8645	High Similarity	NPC306890
0.8645	High Similarity	NPC476398
0.8645	High Similarity	NPC90896
0.8645	High Similarity	NPC470933
0.8645	High Similarity	NPC111785
0.8645	High Similarity	NPC473427
0.8645	High Similarity	NPC94871
0.8642	High Similarity	NPC25889
0.8642	High Similarity	NPC116759
0.8642	High Similarity	NPC14294

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC228357 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	240
0.1-0.2	770
0.2-0.3	1536
0.3-0.4	2553
0.4-0.5	2078
0.5-0.6	1165
0.6-0.7	641
0.7-0.8	157
0.8-0.85	19
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8598	High Similarity	NPD7228	Approved
0.8509	High Similarity	NPD6234	Discontinued
0.8477	Intermediate Similarity	NPD7266	Discontinued
0.8428	Intermediate Similarity	NPD37	Approved
0.8408	Intermediate Similarity	NPD1653	Approved
0.8385	Intermediate Similarity	NPD4965	Approved
0.8385	Intermediate Similarity	NPD4967	Phase 2
0.8385	Intermediate Similarity	NPD4966	Approved
0.8373	Intermediate Similarity	NPD3818	Discontinued
0.8247	Intermediate Similarity	NPD6674	Discontinued
0.8198	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD7199	Phase 2
0.8176	Intermediate Similarity	NPD7685	Pre-registration
0.8166	Intermediate Similarity	NPD7074	Phase 3
0.8148	Intermediate Similarity	NPD8455	Phase 2
0.8107	Intermediate Similarity	NPD7054	Approved
0.807	Intermediate Similarity	NPD6559	Discontinued
0.807	Intermediate Similarity	NPD7240	Approved
0.8059	Intermediate Similarity	NPD7472	Approved
0.8049	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8023	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD8313	Approved
0.7977	Intermediate Similarity	NPD8312	Approved
0.7976	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7961	Intermediate Similarity	NPD1613	Approved
0.7961	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD7251	Discontinued
0.7843	Intermediate Similarity	NPD4060	Phase 1
0.7818	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7816	Intermediate Similarity	NPD7808	Phase 3
0.7806	Intermediate Similarity	NPD7097	Phase 1
0.7803	Intermediate Similarity	NPD6797	Phase 2
0.7791	Intermediate Similarity	NPD5844	Phase 1
0.7784	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD3027	Phase 3
0.7758	Intermediate Similarity	NPD1934	Approved
0.7753	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD8127	Discontinued
0.7705	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD5494	Approved
0.7688	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD7075	Discontinued
0.7677	Intermediate Similarity	NPD6355	Discontinued
0.7634	Intermediate Similarity	NPD7680	Approved
0.7632	Intermediate Similarity	NPD2861	Phase 2
0.7632	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD3882	Suspended
0.7616	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD6166	Phase 2
0.7616	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7605	Intermediate Similarity	NPD1465	Phase 2
0.76	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD1091	Approved
0.7578	Intermediate Similarity	NPD6190	Approved
0.7572	Intermediate Similarity	NPD7473	Discontinued
0.7569	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD5762	Approved
0.7547	Intermediate Similarity	NPD5763	Approved
0.7531	Intermediate Similarity	NPD5058	Phase 3
0.7528	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD4628	Phase 3
0.75	Intermediate Similarity	NPD6232	Discontinued
0.75	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2801	Approved
0.75	Intermediate Similarity	NPD7819	Suspended
0.7484	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD3705	Approved
0.7456	Intermediate Similarity	NPD3817	Phase 2
0.7453	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD6002	Phase 3
0.7438	Intermediate Similarity	NPD6005	Phase 3
0.7438	Intermediate Similarity	NPD6004	Phase 3
0.7438	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD4380	Phase 2
0.7419	Intermediate Similarity	NPD7095	Approved
0.7407	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD4110	Phase 3
0.7405	Intermediate Similarity	NPD6653	Approved
0.7391	Intermediate Similarity	NPD2424	Discontinued
0.7381	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD6798	Discontinued
0.7365	Intermediate Similarity	NPD7458	Discontinued
0.7355	Intermediate Similarity	NPD4908	Phase 1
0.7346	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD5124	Phase 1
0.7337	Intermediate Similarity	NPD6801	Discontinued
0.7312	Intermediate Similarity	NPD7033	Discontinued
0.7299	Intermediate Similarity	NPD7229	Phase 3
0.7278	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD3620	Phase 2
0.7267	Intermediate Similarity	NPD1357	Approved
0.7267	Intermediate Similarity	NPD2935	Discontinued
0.7262	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD8434	Phase 2
0.7251	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD5402	Approved
0.725	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD1610	Phase 2
0.7233	Intermediate Similarity	NPD1933	Approved
0.7232	Intermediate Similarity	NPD3751	Discontinued
0.7215	Intermediate Similarity	NPD6233	Phase 2
0.7212	Intermediate Similarity	NPD6666	Approved
0.7212	Intermediate Similarity	NPD6667	Approved
0.7209	Intermediate Similarity	NPD7768	Phase 2
0.7208	Intermediate Similarity	NPD8651	Approved
0.7205	Intermediate Similarity	NPD2799	Discontinued
0.7205	Intermediate Similarity	NPD5588	Approved
0.72	Intermediate Similarity	NPD3787	Discontinued
0.7195	Intermediate Similarity	NPD8166	Discontinued
0.7176	Intermediate Similarity	NPD7411	Suspended
0.7173	Intermediate Similarity	NPD7435	Discontinued
0.717	Intermediate Similarity	NPD4140	Approved
0.7169	Intermediate Similarity	NPD1511	Approved
0.7161	Intermediate Similarity	NPD2797	Approved
0.716	Intermediate Similarity	NPD6032	Approved
0.716	Intermediate Similarity	NPD3226	Approved
0.7152	Intermediate Similarity	NPD7985	Registered
0.7152	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD4536	Approved
0.7143	Intermediate Similarity	NPD4538	Approved
0.7143	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1652	Phase 2
0.7127	Intermediate Similarity	NPD7549	Discontinued
0.7125	Intermediate Similarity	NPD447	Suspended
0.712	Intermediate Similarity	NPD6841	Approved
0.712	Intermediate Similarity	NPD6843	Phase 3
0.712	Intermediate Similarity	NPD6842	Approved
0.7118	Intermediate Similarity	NPD7028	Phase 2
0.7117	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD2346	Discontinued
0.7105	Intermediate Similarity	NPD5125	Phase 3
0.7105	Intermediate Similarity	NPD5126	Approved
0.7095	Intermediate Similarity	NPD5283	Phase 1
0.7093	Intermediate Similarity	NPD2977	Approved
0.7093	Intermediate Similarity	NPD2978	Approved
0.7092	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD7783	Phase 2
0.7091	Intermediate Similarity	NPD3750	Approved
0.7089	Intermediate Similarity	NPD4625	Phase 3
0.7083	Intermediate Similarity	NPD6273	Approved
0.7083	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1512	Approved
0.7078	Intermediate Similarity	NPD1608	Approved
0.7077	Intermediate Similarity	NPD8151	Discontinued
0.7055	Intermediate Similarity	NPD2438	Suspended
0.7044	Intermediate Similarity	NPD3268	Approved
0.7041	Intermediate Similarity	NPD5403	Approved
0.7031	Intermediate Similarity	NPD6823	Phase 2
0.7029	Intermediate Similarity	NPD919	Approved
0.7024	Intermediate Similarity	NPD2532	Approved
0.7024	Intermediate Similarity	NPD2533	Approved
0.7024	Intermediate Similarity	NPD2534	Approved
0.7024	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD27	Approved
0.7022	Intermediate Similarity	NPD2489	Approved
0.702	Intermediate Similarity	NPD5536	Phase 2
0.7019	Intermediate Similarity	NPD230	Phase 1
0.7019	Intermediate Similarity	NPD5735	Approved
0.7016	Intermediate Similarity	NPD6778	Approved
0.7016	Intermediate Similarity	NPD6776	Approved
0.7016	Intermediate Similarity	NPD6779	Approved
0.7016	Intermediate Similarity	NPD6782	Approved
0.7016	Intermediate Similarity	NPD6780	Approved
0.7016	Intermediate Similarity	NPD6777	Approved
0.7016	Intermediate Similarity	NPD6781	Approved
0.7	Intermediate Similarity	NPD3686	Approved
0.7	Intermediate Similarity	NPD3687	Approved
0.7	Intermediate Similarity	NPD7157	Approved
0.6995	Remote Similarity	NPD7312	Approved
0.6995	Remote Similarity	NPD7310	Approved
0.6995	Remote Similarity	NPD7313	Approved
0.6995	Remote Similarity	NPD7311	Approved
0.6994	Remote Similarity	NPD4108	Discontinued
0.6994	Remote Similarity	NPD5960	Phase 3
0.6994	Remote Similarity	NPD5563	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD4626	Approved
0.6989	Remote Similarity	NPD4666	Phase 3
0.6988	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6331	Phase 2
0.6985	Remote Similarity	NPD7930	Approved
0.6973	Remote Similarity	NPD8150	Discontinued
0.6971	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.697	Remote Similarity	NPD1549	Phase 2
0.6966	Remote Similarity	NPD2969	Approved
0.6966	Remote Similarity	NPD2970	Approved
0.6964	Remote Similarity	NPD6799	Approved
0.6961	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD228	Approved
0.6957	Remote Similarity	NPD7309	Approved
0.6954	Remote Similarity	NPD7874	Approved

Structure

CID228357 OpenBabel06191716022D 44 47 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3690 -7.5981 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 -1.7321 -3.0000 0.0000 C 0 0 0 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 -7.3690 -4.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3690 -4.1340 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 3.4641 5.0000 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 -3.4641 -4.0000 0.0000 C 0 0 0 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 -7.3690 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5902 -3.2399 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 2.5981 3.5000 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 -6.8690 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -4.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8690 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3690 -5.8660 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 0.8660 0.5000 0.0000 C 0 0 2 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 1.7321 -1.0000 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 -5.8690 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 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 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5683 -3.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8690 -5.0000 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 2.5981 -1.5000 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 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8690 -6.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 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 1.7321 2.0000 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 -5.2812 -5.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 32 1 0 0 0 0 10 41 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 23 2 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 33 1 0 0 0 0 15 42 1 0 0 0 0 16 30 1 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 14 1 6 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 39 1 0 0 0 0 23 29 1 0 0 0 0 23 40 1 0 0 0 0 24 15 1 6 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 1 0 0 0 26 27 1 0 0 0 0 26 36 1 6 0 0 0 27 31 1 0 0 0 0 27 37 1 1 0 0 0 28 18 1 1 0 0 0 28 44 1 0 0 0 0 29 44 1 0 0 0 0 30 38 2 0 0 0 0 30 42 1 0 0 0 0 31 41 1 6 0 0 0 31 43 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10031791
ChEMBL	CHEMBL453226
ZINC

Physicochemical Properties

Molecular Weight:	618.23
ALogP:	-2.563
MLogP:	3.44
XLogP:	0.358
# Rotatable Bonds:	22
Polar Surface Area:	193.83
# H-Bond Aceptor:	9
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	44

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