NPASS Natural Product

Natural Product: NPC181778

Natural Product ID:	NPC181778
Common Name:	Ellagic Acid 4-O-Xylopyranoside
IUPAC Name:
Synonyms:	Ellagic Acid 4-O-Xylopyranoside
Molecular Formula:	C19H14O12
Standard InCHIKey:	KNURQRIPZJJYQO-PJIMMEPBSA-N
Standard InCHI:	InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1
Canonical SMILES:	O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)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
NPO22608	Excoecaria agallocha	Species	Euphorbiaceae	Eukaryota	stems and twigs	Beihai, Guangxi province, China	2008-JAN	PMID[22196120]
NPO27007	Cunonia macrophylla	Species	Cunoniaceae	Eukaryota		New Caledonia		PMID[15652581]

Biological Activity

Activity Type	# Activity
IC50	2
Others	4

Activity Type	# Activity
Organism	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	10	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	4700	nM	DrugMatrix in vitro pharmacology data
NPT1285	Organism	Corynebacterium accolens	Corynebacterium accolens	IZ	=	0	mm	16933872
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	0	mm	16933872
NPT1286	Organism	Pectobacterium carotovorum	Pectobacterium carotovorum	IZ	=	12	mm	20055495
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	0	mm	24582402

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 NPC181778 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	347
0.1-0.2	1396
0.2-0.3	2776
0.3-0.4	6036
0.4-0.5	6289
0.5-0.6	3399
0.6-0.7	3857
0.7-0.8	4863
0.8-0.85	1342
0.85-0.9	519
0.9-0.95	57
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9876	High Similarity	NPC166674
0.9876	High Similarity	NPC219600
0.9876	High Similarity	NPC46640
0.9876	High Similarity	NPC34436
0.9876	High Similarity	NPC263119
0.9753	High Similarity	NPC473550
0.9634	High Similarity	NPC297574
0.9571	High Similarity	NPC38438
0.9405	High Similarity	NPC123259
0.9405	High Similarity	NPC129533
0.9401	High Similarity	NPC80956
0.9345	High Similarity	NPC208797
0.9345	High Similarity	NPC53680
0.9313	High Similarity	NPC40702
0.9313	High Similarity	NPC267627
0.9313	High Similarity	NPC37502
0.925	High Similarity	NPC247713
0.924	High Similarity	NPC237202
0.9186	High Similarity	NPC477083
0.9186	High Similarity	NPC269046
0.9186	High Similarity	NPC173872
0.9186	High Similarity	NPC477081
0.9186	High Similarity	NPC119094
0.9182	High Similarity	NPC178134
0.9167	High Similarity	NPC472723
0.9167	High Similarity	NPC473713
0.9136	High Similarity	NPC24627
0.9085	High Similarity	NPC121290
0.9085	High Similarity	NPC67959
0.9075	High Similarity	NPC7839
0.9075	High Similarity	NPC142291
0.907	High Similarity	NPC111490
0.907	High Similarity	NPC261623
0.9053	High Similarity	NPC67629
0.9053	High Similarity	NPC79736
0.9048	High Similarity	NPC163165
0.9036	High Similarity	NPC473818
0.9036	High Similarity	NPC45400
0.9036	High Similarity	NPC298847
0.9024	High Similarity	NPC14030
0.9024	High Similarity	NPC291957
0.9023	High Similarity	NPC93065
0.9023	High Similarity	NPC472721
0.9023	High Similarity	NPC31208
0.9023	High Similarity	NPC187632
0.9023	High Similarity	NPC469652
0.9023	High Similarity	NPC160543
0.9023	High Similarity	NPC472724
0.9023	High Similarity	NPC472720
0.9018	High Similarity	NPC239966
0.9018	High Similarity	NPC203020
0.9012	High Similarity	NPC474010
0.9012	High Similarity	NPC231254
0.9012	High Similarity	NPC1913
0.9012	High Similarity	NPC135222
0.9006	High Similarity	NPC125352
0.9006	High Similarity	NPC8940
0.9006	High Similarity	NPC170203
0.9	High Similarity	NPC476620
0.9	High Similarity	NPC267549
0.9	High Similarity	NPC476621
0.9	High Similarity	NPC476623
0.9	High Similarity	NPC476618
0.9	High Similarity	NPC476622
0.9	High Similarity	NPC476619
0.8988	High Similarity	NPC47140
0.8988	High Similarity	NPC67134
0.8982	High Similarity	NPC229687
0.8982	High Similarity	NPC183036
0.8977	High Similarity	NPC477082
0.897	High Similarity	NPC470898
0.8966	High Similarity	NPC158214
0.8966	High Similarity	NPC290289
0.8966	High Similarity	NPC240200
0.8966	High Similarity	NPC223534
0.896	High Similarity	NPC469650
0.8957	High Similarity	NPC289811
0.8957	High Similarity	NPC160780
0.8944	High Similarity	NPC291510
0.8944	High Similarity	NPC116850
0.8944	High Similarity	NPC197188
0.8944	High Similarity	NPC144801
0.8944	High Similarity	NPC43872
0.8944	High Similarity	NPC238672
0.8935	High Similarity	NPC51774
0.8935	High Similarity	NPC239549
0.8935	High Similarity	NPC236191
0.8929	High Similarity	NPC177731
0.8929	High Similarity	NPC105095
0.8929	High Similarity	NPC149011
0.8929	High Similarity	NPC231194
0.8929	High Similarity	NPC471416
0.8929	High Similarity	NPC204937
0.8929	High Similarity	NPC51326
0.8929	High Similarity	NPC79056
0.8929	High Similarity	NPC34287
0.8929	High Similarity	NPC44328
0.8929	High Similarity	NPC474434
0.8922	High Similarity	NPC311389
0.8922	High Similarity	NPC116745
0.8922	High Similarity	NPC249977
0.8922	High Similarity	NPC470271
0.8916	High Similarity	NPC165720
0.8914	High Similarity	NPC201814
0.8909	High Similarity	NPC33298
0.8909	High Similarity	NPC148273
0.8909	High Similarity	NPC285108
0.8908	High Similarity	NPC469649
0.8908	High Similarity	NPC260521
0.8908	High Similarity	NPC65489
0.8902	High Similarity	NPC119125
0.8902	High Similarity	NPC289346
0.8902	High Similarity	NPC24164
0.8902	High Similarity	NPC166277
0.8896	High Similarity	NPC472860
0.8889	High Similarity	NPC472387
0.8882	High Similarity	NPC142996
0.8876	High Similarity	NPC156977
0.8876	High Similarity	NPC472386
0.8876	High Similarity	NPC267254
0.8876	High Similarity	NPC301683
0.8869	High Similarity	NPC95855
0.8869	High Similarity	NPC112755
0.8869	High Similarity	NPC170675
0.8869	High Similarity	NPC471457
0.8869	High Similarity	NPC293629
0.8869	High Similarity	NPC61791
0.8869	High Similarity	NPC197708
0.8869	High Similarity	NPC210042
0.8869	High Similarity	NPC658
0.8869	High Similarity	NPC105283
0.8869	High Similarity	NPC43587
0.8864	High Similarity	NPC97924
0.8864	High Similarity	NPC40078
0.8864	High Similarity	NPC264302
0.8864	High Similarity	NPC471091
0.8862	High Similarity	NPC236934
0.8862	High Similarity	NPC175793
0.8862	High Similarity	NPC5778
0.8855	High Similarity	NPC29830
0.8855	High Similarity	NPC88043
0.8848	High Similarity	NPC472859
0.8848	High Similarity	NPC25389
0.8848	High Similarity	NPC311803
0.8841	High Similarity	NPC74319
0.8841	High Similarity	NPC287872
0.8841	High Similarity	NPC87317
0.8837	High Similarity	NPC212290
0.8834	High Similarity	NPC104983
0.8834	High Similarity	NPC300845
0.8834	High Similarity	NPC291948
0.8834	High Similarity	NPC318432
0.8834	High Similarity	NPC250436
0.8834	High Similarity	NPC88803
0.883	High Similarity	NPC472991
0.883	High Similarity	NPC472992
0.883	High Similarity	NPC268533
0.8824	High Similarity	NPC175230
0.8824	High Similarity	NPC88560
0.8824	High Similarity	NPC172033
0.8824	High Similarity	NPC472993
0.882	High Similarity	NPC228662
0.8817	High Similarity	NPC21190
0.8817	High Similarity	NPC22195
0.8817	High Similarity	NPC183357
0.8817	High Similarity	NPC52598
0.8817	High Similarity	NPC470272
0.8817	High Similarity	NPC224462
0.8817	High Similarity	NPC44558
0.881	High Similarity	NPC31034
0.881	High Similarity	NPC477502
0.881	High Similarity	NPC43918
0.881	High Similarity	NPC93099
0.881	High Similarity	NPC229729
0.881	High Similarity	NPC261411
0.881	High Similarity	NPC190204
0.8802	High Similarity	NPC7752
0.8802	High Similarity	NPC99216
0.88	High Similarity	NPC105591
0.8795	High Similarity	NPC41009
0.8795	High Similarity	NPC4013
0.8795	High Similarity	NPC90905
0.8793	High Similarity	NPC472722
0.8788	High Similarity	NPC53889
0.8788	High Similarity	NPC155101
0.8788	High Similarity	NPC328093
0.878	High Similarity	NPC160512
0.878	High Similarity	NPC68324
0.878	High Similarity	NPC114179
0.878	High Similarity	NPC156818
0.878	High Similarity	NPC289322
0.878	High Similarity	NPC38779
0.8779	High Similarity	NPC120952
0.8772	High Similarity	NPC84482
0.8772	High Similarity	NPC169645
0.8772	High Similarity	NPC63105
0.8772	High Similarity	NPC253685
0.8772	High Similarity	NPC102028
0.8765	High Similarity	NPC211594
0.8765	High Similarity	NPC260263

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC181778 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	363
0.1-0.2	944
0.2-0.3	1961
0.3-0.4	2622
0.4-0.5	1804
0.5-0.6	932
0.6-0.7	378
0.7-0.8	129
0.8-0.85	18
0.85-0.9	9
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9182	High Similarity	NPD1465	Phase 2
0.8929	High Similarity	NPD7074	Phase 3
0.8834	High Similarity	NPD4868	Clinical (unspecified phase)
0.8757	High Similarity	NPD7054	Approved
0.8706	High Similarity	NPD7472	Approved
0.8698	High Similarity	NPD3818	Discontinued
0.8663	High Similarity	NPD4338	Clinical (unspecified phase)
0.8547	High Similarity	NPD7993	Clinical (unspecified phase)
0.8547	High Similarity	NPD6797	Phase 2
0.8538	High Similarity	NPD5844	Phase 1
0.8497	Intermediate Similarity	NPD7251	Discontinued
0.848	Intermediate Similarity	NPD7228	Approved
0.8448	Intermediate Similarity	NPD7808	Phase 3
0.8443	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8363	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8363	Intermediate Similarity	NPD6166	Phase 2
0.8363	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD1934	Approved
0.8182	Intermediate Similarity	NPD1653	Approved
0.8176	Intermediate Similarity	NPD6234	Discontinued
0.8114	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD37	Approved
0.8081	Intermediate Similarity	NPD7199	Phase 2
0.8059	Intermediate Similarity	NPD4965	Approved
0.8059	Intermediate Similarity	NPD4967	Phase 2
0.8059	Intermediate Similarity	NPD4966	Approved
0.8047	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8035	Intermediate Similarity	NPD6232	Discontinued
0.7989	Intermediate Similarity	NPD8313	Approved
0.7989	Intermediate Similarity	NPD8312	Approved
0.7978	Intermediate Similarity	NPD6559	Discontinued
0.7978	Intermediate Similarity	NPD7685	Pre-registration
0.7978	Intermediate Similarity	NPD7240	Approved
0.7977	Intermediate Similarity	NPD6959	Discontinued
0.7967	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7955	Intermediate Similarity	NPD3751	Discontinued
0.7941	Intermediate Similarity	NPD2801	Approved
0.7898	Intermediate Similarity	NPD7473	Discontinued
0.7895	Intermediate Similarity	NPD3817	Phase 2
0.7886	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.788	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD4380	Phase 2
0.7866	Intermediate Similarity	NPD3750	Approved
0.7849	Intermediate Similarity	NPD3882	Suspended
0.7836	Intermediate Similarity	NPD7819	Suspended
0.7836	Intermediate Similarity	NPD8455	Phase 2
0.7831	Intermediate Similarity	NPD1511	Approved
0.7824	Intermediate Similarity	NPD8151	Discontinued
0.7816	Intermediate Similarity	NPD5494	Approved
0.7803	Intermediate Similarity	NPD3749	Approved
0.7803	Intermediate Similarity	NPD7075	Discontinued
0.7802	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD7783	Phase 2
0.7744	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD1512	Approved
0.7727	Intermediate Similarity	NPD3787	Discontinued
0.7702	Intermediate Similarity	NPD230	Phase 1
0.7688	Intermediate Similarity	NPD5402	Approved
0.7683	Intermediate Similarity	NPD7266	Discontinued
0.7674	Intermediate Similarity	NPD6801	Discontinued
0.764	Intermediate Similarity	NPD1613	Approved
0.764	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD1549	Phase 2
0.7632	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD3748	Approved
0.7545	Intermediate Similarity	NPD4628	Phase 3
0.7542	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7411	Suspended
0.75	Intermediate Similarity	NPD6190	Approved
0.7485	Intermediate Similarity	NPD5403	Approved
0.7474	Intermediate Similarity	NPD7680	Approved
0.7474	Intermediate Similarity	NPD7435	Discontinued
0.7471	Intermediate Similarity	NPD5401	Approved
0.7438	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD6799	Approved
0.7409	Intermediate Similarity	NPD6778	Approved
0.7409	Intermediate Similarity	NPD6776	Approved
0.7409	Intermediate Similarity	NPD6782	Approved
0.7409	Intermediate Similarity	NPD6780	Approved
0.7409	Intermediate Similarity	NPD6781	Approved
0.7409	Intermediate Similarity	NPD6777	Approved
0.7409	Intermediate Similarity	NPD6779	Approved
0.7399	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2533	Approved
0.7368	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD2534	Approved
0.7368	Intermediate Similarity	NPD2532	Approved
0.736	Intermediate Similarity	NPD919	Approved
0.7356	Intermediate Similarity	NPD6599	Discontinued
0.7349	Intermediate Similarity	NPD1510	Phase 2
0.7345	Intermediate Similarity	NPD7768	Phase 2
0.7299	Intermediate Similarity	NPD3226	Approved
0.7296	Intermediate Similarity	NPD7697	Approved
0.7296	Intermediate Similarity	NPD7696	Phase 3
0.7296	Intermediate Similarity	NPD7698	Approved
0.7278	Intermediate Similarity	NPD6674	Discontinued
0.7273	Intermediate Similarity	NPD1933	Approved
0.7273	Intermediate Similarity	NPD447	Suspended
0.7267	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7259	Intermediate Similarity	NPD8320	Phase 1
0.7259	Intermediate Similarity	NPD8319	Approved
0.725	Intermediate Similarity	NPD7874	Approved
0.725	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD3027	Phase 3
0.7236	Intermediate Similarity	NPD7701	Phase 2
0.7236	Intermediate Similarity	NPD7585	Approved
0.7235	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD943	Approved
0.7202	Intermediate Similarity	NPD2796	Approved
0.7202	Intermediate Similarity	NPD1551	Phase 2
0.72	Intermediate Similarity	NPD7458	Discontinued
0.7198	Intermediate Similarity	NPD3926	Phase 2
0.7195	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD7583	Approved
0.7184	Intermediate Similarity	NPD920	Approved
0.7182	Intermediate Similarity	NPD8127	Discontinued
0.7181	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD7871	Phase 2
0.7172	Intermediate Similarity	NPD7870	Phase 2
0.7168	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD6823	Phase 2
0.715	Intermediate Similarity	NPD6535	Approved
0.715	Intermediate Similarity	NPD6534	Approved
0.7135	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD7700	Phase 2
0.7128	Intermediate Similarity	NPD7699	Phase 2
0.7125	Intermediate Similarity	NPD9269	Phase 2
0.7108	Intermediate Similarity	NPD1240	Approved
0.7105	Intermediate Similarity	NPD8150	Discontinued
0.7104	Intermediate Similarity	NPD5242	Approved
0.7095	Intermediate Similarity	NPD4288	Approved
0.7095	Intermediate Similarity	NPD5353	Approved
0.7088	Intermediate Similarity	NPD1247	Approved
0.7069	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD2346	Discontinued
0.7056	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD7229	Phase 3
0.7044	Intermediate Similarity	NPD7801	Approved
0.7041	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD6273	Approved
0.7024	Intermediate Similarity	NPD1607	Approved
0.7016	Intermediate Similarity	NPD8434	Phase 2
0.7015	Intermediate Similarity	NPD7584	Approved
0.7012	Intermediate Similarity	NPD9494	Approved
0.7	Intermediate Similarity	NPD2935	Discontinued
0.7	Intermediate Similarity	NPD6099	Approved
0.7	Intermediate Similarity	NPD6100	Approved
0.6988	Remote Similarity	NPD3764	Approved
0.6984	Remote Similarity	NPD7549	Discontinued
0.6979	Remote Similarity	NPD6842	Approved
0.6979	Remote Similarity	NPD6841	Approved
0.6979	Remote Similarity	NPD6843	Phase 3
0.6977	Remote Similarity	NPD2800	Approved
0.6977	Remote Similarity	NPD1243	Approved
0.6957	Remote Similarity	NPD5710	Approved
0.6957	Remote Similarity	NPD5711	Approved
0.6954	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6943	Remote Similarity	NPD4287	Approved
0.6923	Remote Similarity	NPD6213	Phase 3
0.6923	Remote Similarity	NPD6212	Phase 3
0.6923	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7390	Discontinued
0.6905	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.69	Remote Similarity	NPD5006	Approved
0.69	Remote Similarity	NPD5005	Approved
0.689	Remote Similarity	NPD1203	Approved
0.6879	Remote Similarity	NPD1652	Phase 2
0.6878	Remote Similarity	NPD5953	Discontinued
0.6875	Remote Similarity	NPD9268	Approved
0.6875	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4908	Phase 1
0.6864	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD5124	Phase 1
0.6862	Remote Similarity	NPD7286	Phase 2
0.686	Remote Similarity	NPD7930	Approved
0.6852	Remote Similarity	NPD1091	Approved
0.6852	Remote Similarity	NPD1610	Phase 2
0.6842	Remote Similarity	NPD4308	Phase 3
0.6842	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD7038	Approved
0.6842	Remote Similarity	NPD7039	Approved
0.6839	Remote Similarity	NPD7003	Approved
0.6836	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD6385	Approved
0.6833	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6833	Remote Similarity	NPD6386	Approved
0.6829	Remote Similarity	NPD3225	Approved
0.6818	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.681	Remote Similarity	NPD1608	Approved
0.6809	Remote Similarity	NPD7177	Discontinued

Structure

NPC181778 OpenBabel07101718182D 31 35 0 0 1 0 0 0 0 0999 V2000 4.7393 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.9966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 -0.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 0.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 -1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 0.2906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8753 0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 1.2765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6053 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 1.6241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7393 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -2.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 0.9858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4713 -2.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 -0.0569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 1.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4713 -0.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -0.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 2.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -3.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 2.0049 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 1.1055 1.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 0.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -1.5811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 12 2 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 1 0 0 0 8 13 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 14 1 0 0 0 0 11 22 1 6 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 1 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 26 2 0 0 0 0 17 31 1 0 0 0 0 18 27 2 0 0 0 0 18 30 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	5487461
ChEMBL	CHEMBL1939391
ZINC

Physicochemical Properties

Molecular Weight:	434.05
ALogP:	-3.2596
MLogP:	2.23
XLogP:	-1.34
# Rotatable Bonds:	8
Polar Surface Area:	192.44
# H-Bond Aceptor:	6
# H-Bond Donor:	6
# Rings:	5
# Heavy Atoms:	31

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