NPASS Natural Product

Natural Product: NPC112954

Natural Product ID:	NPC112954
Common Name:	Ochnaflavone
IUPAC Name:	2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one
Synonyms:	Ochnaflavone
Molecular Formula:	C30H18O10
Standard InCHIKey:	NNPGECDACGBKDH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H
Canonical SMILES:	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO6092	Symphyocladia latiuscula	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	TCM_Taiwan*
NPO7569	Guatteria boliviana	Species	Annonaceae	Eukaryota	UNPD*
NPO19948	Neolentinus lepideus	Species	Gloeophyllaceae	Eukaryota	UNPD*
NPO3699	Acacia aulacocarpa	Species	Fabaceae	Eukaryota	UNPD*
NPO6237	Cryptocarya aschersoniana	Species	Lauraceae	Eukaryota	UNPD*
NPO5196	Eupatorium argentinum	Species	Asteraceae	Eukaryota	UNPD*
NPO6729	Juniperus brevifolia	Species	Cupressaceae	Eukaryota	UNPD*
NPO3853	Aspidosperma subincanum	Species	Apocynaceae	Eukaryota	UNPD*
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	UNPD*
NPO5155	Peritassa compta	Species	Celastraceae	Eukaryota	UNPD*
NPO3597	Rheedia acuminata	Species	Clusiaceae	Eukaryota	UNPD*
NPO8418	Anemone flaccida	Species	Ranunculaceae	Eukaryota	UNPD*
NPO4823	Psiadia dentata	Species	Asteraceae	Eukaryota	UNPD*
NPO29654	Lonicerae japonicae flos	NA	NA	NA	TCMSP*
NPO471	Ardisia neriifolia	Species	Primulaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	5
Others	9

Activity Type	# Activity
Individual Protein	4
Others	10

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	-	3.6	nM	15978805
NPT2	Others	Unspecified		Inhibition	-	12.1	nM	15978805
NPT2	Others	Unspecified		Inhibition	-	32.7	nM	15978805
NPT2	Others	Unspecified		Inhibition	=	0.01	nM	15978805
NPT2	Others	Unspecified		Inhibition	=	7.7	nM	15978805
NPT2	Others	Unspecified		Inhibition	=	9.3	nM	15978805
NPT2	Others	Unspecified		Inhibition	-	12.7	nM	15978805
NPT2	Others	Unspecified		Inhibition	-	32.1	nM	15978805
NPT2	Others	Unspecified		Inhibition	-	1.9	nM	15978805
NPT3172	Individual Protein	Phospholipase A2 group IIA	Homo sapiens	IC50	=	3500	nM	16504502
NPT4316	Individual Protein	Phospholipase A2 group 1B	Rattus norvegicus	IC50	>	100000	nM	17826099
NPT4317	Individual Protein	Group X secretory phospholipase A2	Homo sapiens	IC50	>	100000	nM	17826099
NPT4318	Individual Protein	Cytosolic phospholipase A2	Homo sapiens	IC50	>	100000	nM	17826099
NPT2	Others	Unspecified		IC50	=	17600	nM	17826099

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 NPC112954 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	376
0.1-0.2	1391
0.2-0.3	3255
0.3-0.4	7654
0.4-0.5	4917
0.5-0.6	2599
0.6-0.7	3874
0.7-0.8	3869
0.8-0.85	1754
0.85-0.9	982
0.9-0.95	213
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9803	High Similarity	NPC34089
0.9803	High Similarity	NPC196179
0.9735	High Similarity	NPC183
0.9675	High Similarity	NPC272064
0.961	High Similarity	NPC219927
0.9484	High Similarity	NPC477841
0.9477	High Similarity	NPC185526
0.9419	High Similarity	NPC66618
0.9419	High Similarity	NPC288131
0.9419	High Similarity	NPC84324
0.9419	High Similarity	NPC305987
0.9419	High Similarity	NPC165970
0.9419	High Similarity	NPC113163
0.9416	High Similarity	NPC172202
0.9416	High Similarity	NPC284127
0.9416	High Similarity	NPC476410
0.9363	High Similarity	NPC477840
0.9363	High Similarity	NPC259757
0.9355	High Similarity	NPC101731
0.9351	High Similarity	NPC183851
0.9351	High Similarity	NPC63454
0.9308	High Similarity	NPC475212
0.929	High Similarity	NPC190487
0.929	High Similarity	NPC154304
0.9286	High Similarity	NPC471985
0.9272	High Similarity	NPC183950
0.9272	High Similarity	NPC177298
0.9272	High Similarity	NPC287101
0.9272	High Similarity	NPC137062
0.9272	High Similarity	NPC52005
0.9272	High Similarity	NPC223579
0.9272	High Similarity	NPC48479
0.9231	High Similarity	NPC188967
0.9221	High Similarity	NPC138360
0.9221	High Similarity	NPC280339
0.9221	High Similarity	NPC167815
0.9221	High Similarity	NPC201136
0.9221	High Similarity	NPC146165
0.9221	High Similarity	NPC128863
0.9221	High Similarity	NPC92659
0.9221	High Similarity	NPC50715
0.9221	High Similarity	NPC183597
0.9221	High Similarity	NPC227325
0.9221	High Similarity	NPC163780
0.9221	High Similarity	NPC196439
0.9221	High Similarity	NPC4455
0.9221	High Similarity	NPC2476
0.9216	High Similarity	NPC39732
0.9216	High Similarity	NPC60972
0.9205	High Similarity	NPC120464
0.9205	High Similarity	NPC195202
0.9198	High Similarity	NPC99591
0.9195	High Similarity	NPC279121
0.9182	High Similarity	NPC272560
0.9182	High Similarity	NPC320741
0.9182	High Similarity	NPC171985
0.9172	High Similarity	NPC158188
0.9167	High Similarity	NPC280680
0.9156	High Similarity	NPC179126
0.9156	High Similarity	NPC176775
0.9156	High Similarity	NPC58382
0.9156	High Similarity	NPC22519
0.9156	High Similarity	NPC145379
0.9156	High Similarity	NPC231018
0.9156	High Similarity	NPC276409
0.9156	High Similarity	NPC274327
0.9156	High Similarity	NPC162351
0.9156	High Similarity	NPC270620
0.9156	High Similarity	NPC250822
0.9156	High Similarity	NPC255350
0.9156	High Similarity	NPC69394
0.9156	High Similarity	NPC78326
0.9156	High Similarity	NPC47781
0.9156	High Similarity	NPC170492
0.9156	High Similarity	NPC75279
0.9156	High Similarity	NPC236223
0.9156	High Similarity	NPC160951
0.9156	High Similarity	NPC183878
0.915	High Similarity	NPC133953
0.915	High Similarity	NPC252933
0.915	High Similarity	NPC125062
0.915	High Similarity	NPC200740
0.915	High Similarity	NPC50403
0.915	High Similarity	NPC54394
0.915	High Similarity	NPC28274
0.9145	High Similarity	NPC296197
0.9145	High Similarity	NPC17286
0.9145	High Similarity	NPC259713
0.9145	High Similarity	NPC216318
0.9139	High Similarity	NPC33265
0.9139	High Similarity	NPC108406
0.9139	High Similarity	NPC168803
0.9139	High Similarity	NPC62536
0.9139	High Similarity	NPC12200
0.9133	High Similarity	NPC70136
0.913	High Similarity	NPC476365
0.9128	High Similarity	NPC175013
0.9125	High Similarity	NPC295082
0.9125	High Similarity	NPC243877
0.9119	High Similarity	NPC58223
0.9119	High Similarity	NPC7688
0.9119	High Similarity	NPC7154
0.9119	High Similarity	NPC36
0.9119	High Similarity	NPC72787
0.9119	High Similarity	NPC125039
0.9119	High Similarity	NPC36916
0.9103	High Similarity	NPC189179
0.9103	High Similarity	NPC224137
0.9103	High Similarity	NPC227192
0.9103	High Similarity	NPC75215
0.9103	High Similarity	NPC93376
0.9097	High Similarity	NPC213622
0.9097	High Similarity	NPC20830
0.9097	High Similarity	NPC256612
0.9097	High Similarity	NPC208197
0.9091	High Similarity	NPC55205
0.9091	High Similarity	NPC156222
0.9091	High Similarity	NPC239128
0.9091	High Similarity	NPC142540
0.9091	High Similarity	NPC187498
0.9091	High Similarity	NPC188203
0.9091	High Similarity	NPC241498
0.9091	High Similarity	NPC83508
0.9091	High Similarity	NPC27208
0.9091	High Similarity	NPC82325
0.9091	High Similarity	NPC301323
0.9091	High Similarity	NPC471982
0.9091	High Similarity	NPC279989
0.9091	High Similarity	NPC198826
0.9091	High Similarity	NPC275722
0.9091	High Similarity	NPC100887
0.9091	High Similarity	NPC212678
0.9091	High Similarity	NPC256283
0.9091	High Similarity	NPC71334
0.9091	High Similarity	NPC293183
0.9091	High Similarity	NPC25270
0.9091	High Similarity	NPC120163
0.9091	High Similarity	NPC123886
0.9091	High Similarity	NPC222830
0.9091	High Similarity	NPC275836
0.9091	High Similarity	NPC131624
0.9091	High Similarity	NPC57030
0.9091	High Similarity	NPC162313
0.9085	High Similarity	NPC3825
0.9085	High Similarity	NPC45873
0.9085	High Similarity	NPC219330
0.9085	High Similarity	NPC166753
0.9085	High Similarity	NPC88804
0.9085	High Similarity	NPC50728
0.9079	High Similarity	NPC119059
0.9073	High Similarity	NPC20791
0.9073	High Similarity	NPC179271
0.9073	High Similarity	NPC169749
0.9068	High Similarity	NPC107627
0.9068	High Similarity	NPC188079
0.9062	High Similarity	NPC224851
0.9051	High Similarity	NPC259456
0.9051	High Similarity	NPC231758
0.9051	High Similarity	NPC26326
0.9051	High Similarity	NPC142252
0.9045	High Similarity	NPC143828
0.9045	High Similarity	NPC117418
0.9045	High Similarity	NPC19687
0.9045	High Similarity	NPC7846
0.9045	High Similarity	NPC18607
0.9045	High Similarity	NPC184755
0.9045	High Similarity	NPC4481
0.9045	High Similarity	NPC152166
0.9045	High Similarity	NPC204854
0.9045	High Similarity	NPC74178
0.9045	High Similarity	NPC25495
0.9045	High Similarity	NPC261004
0.9045	High Similarity	NPC53545
0.9045	High Similarity	NPC105242
0.9045	High Similarity	NPC130894
0.9045	High Similarity	NPC300943
0.9045	High Similarity	NPC191459
0.9045	High Similarity	NPC9609
0.9045	High Similarity	NPC18772
0.9045	High Similarity	NPC176300
0.9045	High Similarity	NPC253634
0.9045	High Similarity	NPC22472
0.9045	High Similarity	NPC288669
0.9045	High Similarity	NPC115798
0.9038	High Similarity	NPC100916
0.9038	High Similarity	NPC98661
0.9038	High Similarity	NPC265511
0.9038	High Similarity	NPC49824
0.9038	High Similarity	NPC276444
0.9038	High Similarity	NPC247017
0.9038	High Similarity	NPC55619
0.9038	High Similarity	NPC474520
0.9038	High Similarity	NPC200388
0.9032	High Similarity	NPC18727
0.9026	High Similarity	NPC225731
0.9026	High Similarity	NPC226973
0.9026	High Similarity	NPC111112
0.9026	High Similarity	NPC138299
0.9026	High Similarity	NPC236769
0.9026	High Similarity	NPC308451

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC112954 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	377
0.1-0.2	920
0.2-0.3	1754
0.3-0.4	2735
0.4-0.5	1786
0.5-0.6	1036
0.6-0.7	399
0.7-0.8	112
0.8-0.85	21
0.85-0.9	15
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9195	High Similarity	NPD1511	Approved
0.9156	High Similarity	NPD2801	Approved
0.9119	High Similarity	NPD6167	Clinical (unspecified phase)
0.9119	High Similarity	NPD6168	Clinical (unspecified phase)
0.9119	High Similarity	NPD6166	Phase 2
0.9073	High Similarity	NPD1512	Approved
0.8968	High Similarity	NPD1934	Approved
0.8834	High Similarity	NPD7054	Approved
0.879	High Similarity	NPD2393	Clinical (unspecified phase)
0.878	High Similarity	NPD7472	Approved
0.8734	High Similarity	NPD3817	Phase 2
0.8679	High Similarity	NPD3882	Suspended
0.8679	High Similarity	NPD4868	Clinical (unspecified phase)
0.8667	High Similarity	NPD7074	Phase 3
0.8659	High Similarity	NPD3818	Discontinued
0.8614	High Similarity	NPD6797	Phase 2
0.8563	High Similarity	NPD7251	Discontinued
0.8516	High Similarity	NPD7410	Clinical (unspecified phase)
0.8512	High Similarity	NPD4338	Clinical (unspecified phase)
0.8512	High Similarity	NPD7808	Phase 3
0.8503	High Similarity	NPD7993	Clinical (unspecified phase)
0.8481	Intermediate Similarity	NPD4380	Phase 2
0.8397	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD6959	Discontinued
0.8303	Intermediate Similarity	NPD6232	Discontinued
0.8263	Intermediate Similarity	NPD7473	Discontinued
0.821	Intermediate Similarity	NPD1465	Phase 2
0.8182	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.817	Intermediate Similarity	NPD1510	Phase 2
0.816	Intermediate Similarity	NPD5402	Approved
0.816	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD1549	Phase 2
0.8095	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8086	Intermediate Similarity	NPD7411	Suspended
0.8072	Intermediate Similarity	NPD5494	Approved
0.8063	Intermediate Similarity	NPD5403	Approved
0.8061	Intermediate Similarity	NPD7075	Discontinued
0.8059	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8026	Intermediate Similarity	NPD943	Approved
0.8	Intermediate Similarity	NPD2796	Approved
0.7987	Intermediate Similarity	NPD6799	Approved
0.7953	Intermediate Similarity	NPD5844	Phase 1
0.7952	Intermediate Similarity	NPD3749	Approved
0.7937	Intermediate Similarity	NPD5401	Approved
0.7927	Intermediate Similarity	NPD6801	Discontinued
0.7911	Intermediate Similarity	NPD3750	Approved
0.7908	Intermediate Similarity	NPD1240	Approved
0.7892	Intermediate Similarity	NPD7768	Phase 2
0.7881	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD7819	Suspended
0.7879	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7875	Intermediate Similarity	NPD7390	Discontinued
0.784	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7824	Intermediate Similarity	NPD3926	Phase 2
0.7815	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7809	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD1607	Approved
0.7785	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD6559	Discontinued
0.7697	Intermediate Similarity	NPD6599	Discontinued
0.7677	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD1613	Approved
0.7628	Intermediate Similarity	NPD447	Suspended
0.7602	Intermediate Similarity	NPD1247	Approved
0.7602	Intermediate Similarity	NPD7199	Phase 2
0.7595	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD3748	Approved
0.7588	Intermediate Similarity	NPD919	Approved
0.7558	Intermediate Similarity	NPD3787	Discontinued
0.7547	Intermediate Similarity	NPD1551	Phase 2
0.7546	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD8313	Approved
0.7528	Intermediate Similarity	NPD8312	Approved
0.7516	Intermediate Similarity	NPD2800	Approved
0.7516	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD230	Phase 1
0.7514	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD3751	Discontinued
0.7484	Intermediate Similarity	NPD3027	Phase 3
0.747	Intermediate Similarity	NPD1653	Approved
0.7438	Intermediate Similarity	NPD2935	Discontinued
0.7436	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD3226	Approved
0.7423	Intermediate Similarity	NPD6190	Approved
0.7394	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD2344	Approved
0.7384	Intermediate Similarity	NPD6234	Discontinued
0.7338	Intermediate Similarity	NPD1203	Approved
0.7337	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6099	Approved
0.7329	Intermediate Similarity	NPD6100	Approved
0.7325	Intermediate Similarity	NPD2313	Discontinued
0.732	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD4908	Phase 1
0.7301	Intermediate Similarity	NPD1243	Approved
0.7296	Intermediate Similarity	NPD1933	Approved
0.7289	Intermediate Similarity	NPD2534	Approved
0.7289	Intermediate Similarity	NPD2532	Approved
0.7289	Intermediate Similarity	NPD2533	Approved
0.7288	Intermediate Similarity	NPD7228	Approved
0.7273	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3225	Approved
0.7267	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD4628	Phase 3
0.7256	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7253	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD8455	Phase 2
0.725	Intermediate Similarity	NPD6651	Approved
0.7249	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD9494	Approved
0.7222	Intermediate Similarity	NPD7685	Pre-registration
0.7222	Intermediate Similarity	NPD5405	Approved
0.7222	Intermediate Similarity	NPD5404	Approved
0.7222	Intermediate Similarity	NPD5406	Approved
0.7222	Intermediate Similarity	NPD5408	Approved
0.7215	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD2309	Approved
0.7202	Intermediate Similarity	NPD920	Approved
0.7193	Intermediate Similarity	NPD37	Approved
0.7186	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7182	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD4967	Phase 2
0.7168	Intermediate Similarity	NPD4965	Approved
0.7168	Intermediate Similarity	NPD4966	Approved
0.7167	Intermediate Similarity	NPD5953	Discontinued
0.716	Intermediate Similarity	NPD2799	Discontinued
0.7152	Intermediate Similarity	NPD1548	Phase 1
0.7143	Intermediate Similarity	NPD9269	Phase 2
0.7128	Intermediate Similarity	NPD8151	Discontinued
0.7107	Intermediate Similarity	NPD3268	Approved
0.7089	Intermediate Similarity	NPD6832	Phase 2
0.7078	Intermediate Similarity	NPD422	Phase 1
0.7073	Intermediate Similarity	NPD2346	Discontinued
0.707	Intermediate Similarity	NPD2798	Approved
0.7068	Intermediate Similarity	NPD6781	Approved
0.7068	Intermediate Similarity	NPD6782	Approved
0.7068	Intermediate Similarity	NPD6780	Approved
0.7068	Intermediate Similarity	NPD6778	Approved
0.7068	Intermediate Similarity	NPD6779	Approved
0.7068	Intermediate Similarity	NPD6777	Approved
0.7068	Intermediate Similarity	NPD6776	Approved
0.7056	Intermediate Similarity	NPD7286	Phase 2
0.7048	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD4287	Approved
0.7032	Intermediate Similarity	NPD9717	Approved
0.7025	Intermediate Similarity	NPD3018	Phase 2
0.7018	Intermediate Similarity	NPD7458	Discontinued
0.7011	Intermediate Similarity	NPD4288	Approved
0.7006	Intermediate Similarity	NPD2797	Approved
0.7	Intermediate Similarity	NPD6798	Discontinued
0.6995	Remote Similarity	NPD7549	Discontinued
0.6984	Remote Similarity	NPD4363	Phase 3
0.6984	Remote Similarity	NPD4360	Phase 2
0.6983	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD1610	Phase 2
0.6968	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD1201	Approved
0.6959	Remote Similarity	NPD7435	Discontinued
0.6957	Remote Similarity	NPD6233	Phase 2
0.6951	Remote Similarity	NPD4308	Phase 3
0.6951	Remote Similarity	NPD7033	Discontinued
0.6939	Remote Similarity	NPD7584	Approved
0.6935	Remote Similarity	NPD8150	Discontinued
0.6927	Remote Similarity	NPD5242	Approved
0.6923	Remote Similarity	NPD7870	Phase 2
0.6923	Remote Similarity	NPD7871	Phase 2
0.6923	Remote Similarity	NPD1608	Approved
0.6919	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.691	Remote Similarity	NPD8127	Discontinued
0.6899	Remote Similarity	NPD1470	Approved
0.6897	Remote Similarity	NPD6844	Discontinued
0.6894	Remote Similarity	NPD411	Approved
0.6894	Remote Similarity	NPD3764	Approved
0.6886	Remote Similarity	NPD2654	Approved
0.6884	Remote Similarity	NPD7783	Phase 2
0.6884	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD9268	Approved
0.6879	Remote Similarity	NPD2982	Phase 2
0.6879	Remote Similarity	NPD2983	Phase 2
0.6872	Remote Similarity	NPD7697	Approved
0.6872	Remote Similarity	NPD7229	Phase 3
0.6872	Remote Similarity	NPD7698	Approved
0.6872	Remote Similarity	NPD7696	Phase 3
0.6867	Remote Similarity	NPD7266	Discontinued
0.6863	Remote Similarity	NPD5536	Phase 2
0.6848	Remote Similarity	NPD7240	Approved
0.6848	Remote Similarity	NPD7038	Approved
0.6848	Remote Similarity	NPD7039	Approved
0.6845	Remote Similarity	NPD8434	Phase 2
0.6845	Remote Similarity	NPD7003	Approved
0.6845	Remote Similarity	NPD8166	Discontinued
0.6839	Remote Similarity	NPD6385	Approved
0.6839	Remote Similarity	NPD6386	Approved
0.6836	Remote Similarity	NPD6971	Discontinued
0.6832	Remote Similarity	NPD4625	Phase 3

Structure

CID112954 OpenBabel06191715462D 40 45 0 0 0 0 0 0 0 0999 V2000 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -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 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 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 7.7942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 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 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 2 0 0 0 0 2 5 2 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 15 2 0 0 0 0 7 26 1 0 0 0 0 8 16 2 0 0 0 0 8 20 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 27 2 0 0 0 0 11 17 1 0 0 0 0 11 28 2 0 0 0 0 12 22 1 0 0 0 0 12 24 2 0 0 0 0 13 23 1 0 0 0 0 13 25 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 38 1 0 0 0 0 19 26 2 0 0 0 0 19 33 1 0 0 0 0 20 29 2 0 0 0 0 20 34 1 0 0 0 0 21 30 2 0 0 0 0 21 35 1 0 0 0 0 22 29 1 0 0 0 0 22 36 2 0 0 0 0 23 30 1 0 0 0 0 23 37 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 38 1 0 0 0 0 27 29 1 0 0 0 0 27 39 1 0 0 0 0 28 30 1 0 0 0 0 28 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5492110
ChEMBL	CHEMBL187504
ZINC

Physicochemical Properties

Molecular Weight:	538.09
ALogP:	-3.4628
MLogP:	3.66
XLogP:	3.189
# Rotatable Bonds:	9
Polar Surface Area:	162.98
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	6
# Heavy Atoms:	40

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs