NPASS Natural Product

Natural Product: NPC36852

Natural Product ID:	NPC36852
Common Name:	Cratoxyarborenone E
IUPAC Name:	1,3,7-trihydroxy-6-methoxy-4,5-bis(3-methylbut-2-enyl)xanthen-9-one
Synonyms:	cratoxyarborenone E
Molecular Formula:	C24H26O6
Standard InCHIKey:	CJBZJZGULKATPY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18(26)20-21(28)16-10-19(27)23(29-5)15(9-7-13(3)4)22(16)30-24(14)20/h6-7,10-11,25-27H,8-9H2,1-5H3
Canonical SMILES:	COc1c(O)cc2c(c1CC=C(C)C)oc1c(c2=O)c(O)cc(c1CC=C(C)C)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO19501	Pseudosuberites hyalinus	Species	Suberitidae	Eukaryota		UNPD*
NPO16745	Scorzonera judaica	Species	Asteraceae	Eukaryota		UNPD*
NPO14950	Ardisia polycephala	Species	Primulaceae	Eukaryota		UNPD*
NPO19560	Populus italica	Species	Salicaceae	Eukaryota		UNPD*
NPO6106	Hymeniacidon perlevis	Species	Halichondriidae	Eukaryota		UNPD*
NPO17438	Polygala virgata	Species	Polygalaceae	Eukaryota		UNPD*
NPO11770	Amphicome emodi	NA	NA	NA		UNPD*
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota		UNPD*
NPO18995	Gaultheria itoana	Species	Ericaceae	Eukaryota		UNPD*
NPO19227	Hippoglossus hippoglossus	Species	Pleuronectidae	Eukaryota		UNPD*
NPO18657	Galanthus gracilis	Species	Amaryllidaceae	Eukaryota		UNPD*
NPO19359	Parmotrema delicatulum	Species	Parmeliaceae	Eukaryota		UNPD*
NPO16038	Ribes rubrum	Species	Grossulariaceae	Eukaryota		UNPD*
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota	Leaves	PMID[11908969]
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota	Twigs	PMID[11908969]
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota	Stems	PMID[11908969]
NPO18005	Artemisia leucodes	Species	Asteraceae	Eukaryota		UNPD*
NPO13263	Verbena brasiliensis	Species	Verbenaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
EC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell Line	KB	Homo sapiens	EC50	=	4.3	ug/ml	11908969

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 NPC36852 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	325
0.1-0.2	1251
0.2-0.3	2593
0.3-0.4	6546
0.4-0.5	6500
0.5-0.6	2393
0.6-0.7	3343
0.7-0.8	4118
0.8-0.85	1803
0.85-0.9	1237
0.9-0.95	651
0.95-1	129

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC262286
0.9933	High Similarity	NPC138243
0.9867	High Similarity	NPC78225
0.9866	High Similarity	NPC113906
0.98	High Similarity	NPC68093
0.98	High Similarity	NPC191146
0.9739	High Similarity	NPC472448
0.9739	High Similarity	NPC83922
0.9737	High Similarity	NPC56085
0.9737	High Similarity	NPC14353
0.9737	High Similarity	NPC228785
0.9737	High Similarity	NPC476980
0.9735	High Similarity	NPC223787
0.9733	High Similarity	NPC117992
0.9733	High Similarity	NPC168247
0.9733	High Similarity	NPC152951
0.9733	High Similarity	NPC230149
0.9733	High Similarity	NPC57674
0.9732	High Similarity	NPC101996
0.9673	High Similarity	NPC167678
0.9673	High Similarity	NPC266314
0.9673	High Similarity	NPC61010
0.9673	High Similarity	NPC40491
0.9673	High Similarity	NPC29876
0.9673	High Similarity	NPC258331
0.9673	High Similarity	NPC278052
0.9671	High Similarity	NPC100123
0.9671	High Similarity	NPC95936
0.9671	High Similarity	NPC250214
0.9669	High Similarity	NPC472916
0.9667	High Similarity	NPC271779
0.9667	High Similarity	NPC49402
0.9667	High Similarity	NPC206238
0.9667	High Similarity	NPC292214
0.9667	High Similarity	NPC227337
0.9667	High Similarity	NPC273462
0.9667	High Similarity	NPC70433
0.9667	High Similarity	NPC88645
0.9667	High Similarity	NPC33051
0.9667	High Similarity	NPC167091
0.9664	High Similarity	NPC171010
0.961	High Similarity	NPC81679
0.9608	High Similarity	NPC204290
0.9608	High Similarity	NPC246478
0.9608	High Similarity	NPC320359
0.9605	High Similarity	NPC210084
0.9605	High Similarity	NPC291508
0.9605	High Similarity	NPC300727
0.9605	High Similarity	NPC48208
0.9605	High Similarity	NPC472910
0.9605	High Similarity	NPC469584
0.9605	High Similarity	NPC476981
0.9605	High Similarity	NPC165977
0.9605	High Similarity	NPC474208
0.9605	High Similarity	NPC472913
0.9605	High Similarity	NPC156057
0.9605	High Similarity	NPC241904
0.9605	High Similarity	NPC96167
0.9605	High Similarity	NPC475267
0.9605	High Similarity	NPC474836
0.9605	High Similarity	NPC472911
0.9605	High Similarity	NPC162869
0.9605	High Similarity	NPC245758
0.9605	High Similarity	NPC99597
0.9605	High Similarity	NPC222814
0.9605	High Similarity	NPC217677
0.9605	High Similarity	NPC472914
0.9603	High Similarity	NPC256612
0.9603	High Similarity	NPC2928
0.9603	High Similarity	NPC20830
0.9603	High Similarity	NPC130589
0.9603	High Similarity	NPC134287
0.9603	High Similarity	NPC256925
0.9603	High Similarity	NPC208197
0.9603	High Similarity	NPC470327
0.9603	High Similarity	NPC477503
0.9603	High Similarity	NPC45849
0.9603	High Similarity	NPC200761
0.96	High Similarity	NPC120537
0.96	High Similarity	NPC39007
0.96	High Similarity	NPC471982
0.96	High Similarity	NPC161277
0.96	High Similarity	NPC180234
0.96	High Similarity	NPC199100
0.9597	High Similarity	NPC179183
0.9548	High Similarity	NPC152659
0.9548	High Similarity	NPC236132
0.9548	High Similarity	NPC248638
0.9548	High Similarity	NPC7483
0.9548	High Similarity	NPC236521
0.9548	High Similarity	NPC41301
0.9548	High Similarity	NPC220313
0.9545	High Similarity	NPC134783
0.9545	High Similarity	NPC259456
0.9545	High Similarity	NPC472275
0.9542	High Similarity	NPC172770
0.9542	High Similarity	NPC185258
0.9542	High Similarity	NPC204879
0.9542	High Similarity	NPC476242
0.9539	High Similarity	NPC274730
0.9539	High Similarity	NPC472626
0.9539	High Similarity	NPC278778
0.9539	High Similarity	NPC255106
0.9539	High Similarity	NPC235165
0.9539	High Similarity	NPC291878
0.9539	High Similarity	NPC472455
0.9539	High Similarity	NPC209614
0.9539	High Similarity	NPC35038
0.9539	High Similarity	NPC195796
0.9539	High Similarity	NPC470328
0.9539	High Similarity	NPC142339
0.9536	High Similarity	NPC274327
0.9536	High Similarity	NPC472915
0.9536	High Similarity	NPC47781
0.9536	High Similarity	NPC280937
0.9536	High Similarity	NPC250822
0.9536	High Similarity	NPC231018
0.9536	High Similarity	NPC255350
0.9536	High Similarity	NPC276409
0.9536	High Similarity	NPC176775
0.9536	High Similarity	NPC183878
0.9536	High Similarity	NPC145379
0.9536	High Similarity	NPC69394
0.9536	High Similarity	NPC160951
0.9536	High Similarity	NPC22519
0.9536	High Similarity	NPC75279
0.9533	High Similarity	NPC149614
0.9533	High Similarity	NPC117579
0.9533	High Similarity	NPC251110
0.9487	High Similarity	NPC275780
0.9487	High Similarity	NPC326520
0.9487	High Similarity	NPC239752
0.9487	High Similarity	NPC472450
0.9484	High Similarity	NPC220912
0.9484	High Similarity	NPC25152
0.9484	High Similarity	NPC261470
0.9481	High Similarity	NPC475886
0.9481	High Similarity	NPC474287
0.9477	High Similarity	NPC78103
0.9477	High Similarity	NPC181960
0.9477	High Similarity	NPC129684
0.9477	High Similarity	NPC219867
0.9477	High Similarity	NPC161960
0.9477	High Similarity	NPC304008
0.9477	High Similarity	NPC187745
0.9477	High Similarity	NPC299520
0.9477	High Similarity	NPC79053
0.9477	High Similarity	NPC52889
0.9477	High Similarity	NPC474681
0.9477	High Similarity	NPC472598
0.9477	High Similarity	NPC236796
0.9477	High Similarity	NPC218313
0.9477	High Similarity	NPC474055
0.9477	High Similarity	NPC27337
0.9477	High Similarity	NPC180011
0.9474	High Similarity	NPC163780
0.9474	High Similarity	NPC472909
0.9474	High Similarity	NPC50715
0.9474	High Similarity	NPC227325
0.9474	High Similarity	NPC196439
0.9474	High Similarity	NPC167815
0.9474	High Similarity	NPC472280
0.9474	High Similarity	NPC2476
0.9474	High Similarity	NPC201136
0.9474	High Similarity	NPC146165
0.9474	High Similarity	NPC213622
0.9474	High Similarity	NPC4455
0.9474	High Similarity	NPC37392
0.9474	High Similarity	NPC138360
0.9474	High Similarity	NPC280339
0.9474	High Similarity	NPC92659
0.9474	High Similarity	NPC183597
0.9474	High Similarity	NPC39184
0.9474	High Similarity	NPC234255
0.9474	High Similarity	NPC128863
0.947	High Similarity	NPC275722
0.947	High Similarity	NPC301323
0.947	High Similarity	NPC188203
0.947	High Similarity	NPC106976
0.947	High Similarity	NPC83508
0.947	High Similarity	NPC162313
0.947	High Similarity	NPC275836
0.947	High Similarity	NPC198826
0.947	High Similarity	NPC256283
0.947	High Similarity	NPC477231
0.947	High Similarity	NPC25270
0.947	High Similarity	NPC241498
0.947	High Similarity	NPC249570
0.947	High Similarity	NPC239128
0.947	High Similarity	NPC120163
0.947	High Similarity	NPC60972
0.947	High Similarity	NPC100887
0.947	High Similarity	NPC187498
0.947	High Similarity	NPC39732
0.947	High Similarity	NPC293183
0.947	High Similarity	NPC71334
0.947	High Similarity	NPC257648
0.947	High Similarity	NPC212678
0.947	High Similarity	NPC57030
0.947	High Similarity	NPC131624

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC36852 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	342
0.1-0.2	918
0.2-0.3	1653
0.3-0.4	2645
0.4-0.5	1855
0.5-0.6	1050
0.6-0.7	491
0.7-0.8	151
0.8-0.85	34
0.85-0.9	18
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9536	High Similarity	NPD2801	Approved
0.9408	High Similarity	NPD2393	Clinical (unspecified phase)
0.9342	High Similarity	NPD1934	Approved
0.9038	High Similarity	NPD3882	Suspended
0.8987	High Similarity	NPD5494	Approved
0.894	High Similarity	NPD1511	Approved
0.8882	High Similarity	NPD6167	Clinical (unspecified phase)
0.8882	High Similarity	NPD6168	Clinical (unspecified phase)
0.8882	High Similarity	NPD6166	Phase 2
0.8824	High Similarity	NPD1512	Approved
0.8797	High Similarity	NPD4868	Clinical (unspecified phase)
0.8773	High Similarity	NPD3818	Discontinued
0.8758	High Similarity	NPD4378	Clinical (unspecified phase)
0.8718	High Similarity	NPD4380	Phase 2
0.8667	High Similarity	NPD7074	Phase 3
0.8625	High Similarity	NPD7075	Discontinued
0.8623	High Similarity	NPD4338	Clinical (unspecified phase)
0.8616	High Similarity	NPD3817	Phase 2
0.8606	High Similarity	NPD7054	Approved
0.8554	High Similarity	NPD7472	Approved
0.8553	High Similarity	NPD7096	Clinical (unspecified phase)
0.8528	High Similarity	NPD6232	Discontinued
0.8494	Intermediate Similarity	NPD5844	Phase 1
0.8487	Intermediate Similarity	NPD1549	Phase 2
0.8485	Intermediate Similarity	NPD7473	Discontinued
0.8438	Intermediate Similarity	NPD7819	Suspended
0.8438	Intermediate Similarity	NPD1465	Phase 2
0.8421	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8397	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8393	Intermediate Similarity	NPD6797	Phase 2
0.8354	Intermediate Similarity	NPD1247	Approved
0.8343	Intermediate Similarity	NPD7251	Discontinued
0.8313	Intermediate Similarity	NPD7411	Suspended
0.8294	Intermediate Similarity	NPD7808	Phase 3
0.8289	Intermediate Similarity	NPD1510	Phase 2
0.8284	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8272	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8267	Intermediate Similarity	NPD1240	Approved
0.8267	Intermediate Similarity	NPD943	Approved
0.8261	Intermediate Similarity	NPD6801	Discontinued
0.8242	Intermediate Similarity	NPD6959	Discontinued
0.8235	Intermediate Similarity	NPD2796	Approved
0.8235	Intermediate Similarity	NPD2935	Discontinued
0.8217	Intermediate Similarity	NPD6799	Approved
0.8166	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD5402	Approved
0.8158	Intermediate Similarity	NPD1607	Approved
0.8129	Intermediate Similarity	NPD6559	Discontinued
0.8077	Intermediate Similarity	NPD2800	Approved
0.8054	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD3926	Phase 2
0.8025	Intermediate Similarity	NPD6599	Discontinued
0.8012	Intermediate Similarity	NPD919	Approved
0.8	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD230	Phase 1
0.7937	Intermediate Similarity	NPD2532	Approved
0.7937	Intermediate Similarity	NPD2533	Approved
0.7937	Intermediate Similarity	NPD2534	Approved
0.791	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7908	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7908	Intermediate Similarity	NPD1613	Approved
0.7898	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD7768	Phase 2
0.7857	Intermediate Similarity	NPD447	Suspended
0.7848	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD3749	Approved
0.784	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7814	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD3750	Approved
0.7744	Intermediate Similarity	NPD3226	Approved
0.7736	Intermediate Similarity	NPD1243	Approved
0.773	Intermediate Similarity	NPD920	Approved
0.773	Intermediate Similarity	NPD5403	Approved
0.7722	Intermediate Similarity	NPD2346	Discontinued
0.7722	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD3027	Phase 3
0.7707	Intermediate Similarity	NPD2799	Discontinued
0.7707	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6234	Discontinued
0.7692	Intermediate Similarity	NPD6651	Approved
0.7683	Intermediate Similarity	NPD1653	Approved
0.7662	Intermediate Similarity	NPD2313	Discontinued
0.7658	Intermediate Similarity	NPD1551	Phase 2
0.7658	Intermediate Similarity	NPD6100	Approved
0.7658	Intermediate Similarity	NPD6099	Approved
0.7657	Intermediate Similarity	NPD5953	Discontinued
0.7644	Intermediate Similarity	NPD7286	Phase 2
0.764	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD1933	Approved
0.761	Intermediate Similarity	NPD2344	Approved
0.7607	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD5401	Approved
0.7586	Intermediate Similarity	NPD3751	Discontinued
0.7582	Intermediate Similarity	NPD9494	Approved
0.7578	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD4628	Phase 3
0.755	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD7390	Discontinued
0.7546	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6190	Approved
0.75	Intermediate Similarity	NPD7199	Phase 2
0.75	Intermediate Similarity	NPD37	Approved
0.7486	Intermediate Similarity	NPD7228	Approved
0.7485	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD3748	Approved
0.7472	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD4965	Approved
0.7471	Intermediate Similarity	NPD4967	Phase 2
0.7471	Intermediate Similarity	NPD4966	Approved
0.7469	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD5710	Approved
0.7457	Intermediate Similarity	NPD3787	Discontinued
0.7457	Intermediate Similarity	NPD5711	Approved
0.7436	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7433	Intermediate Similarity	NPD6779	Approved
0.7433	Intermediate Similarity	NPD6776	Approved
0.7433	Intermediate Similarity	NPD6780	Approved
0.7433	Intermediate Similarity	NPD6781	Approved
0.7433	Intermediate Similarity	NPD6782	Approved
0.7433	Intermediate Similarity	NPD6777	Approved
0.7433	Intermediate Similarity	NPD6778	Approved
0.743	Intermediate Similarity	NPD8312	Approved
0.743	Intermediate Similarity	NPD8313	Approved
0.7423	Intermediate Similarity	NPD2309	Approved
0.7414	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD9269	Phase 2
0.7338	Intermediate Similarity	NPD1203	Approved
0.7318	Intermediate Similarity	NPD7685	Pre-registration
0.7316	Intermediate Similarity	NPD7435	Discontinued
0.7314	Intermediate Similarity	NPD5242	Approved
0.731	Intermediate Similarity	NPD5353	Approved
0.7308	Intermediate Similarity	NPD8150	Discontinued
0.7308	Intermediate Similarity	NPD8434	Phase 2
0.7308	Intermediate Similarity	NPD4908	Phase 1
0.7306	Intermediate Similarity	NPD8151	Discontinued
0.7303	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD6844	Discontinued
0.7273	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD4625	Phase 3
0.7258	Intermediate Similarity	NPD4360	Phase 2
0.7258	Intermediate Similarity	NPD4363	Phase 3
0.7235	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD7697	Approved
0.7225	Intermediate Similarity	NPD7698	Approved
0.7225	Intermediate Similarity	NPD7696	Phase 3
0.7202	Intermediate Similarity	NPD7584	Approved
0.7197	Intermediate Similarity	NPD6832	Phase 2
0.719	Intermediate Similarity	NPD1610	Phase 2
0.7188	Intermediate Similarity	NPD7871	Phase 2
0.7188	Intermediate Similarity	NPD7870	Phase 2
0.7188	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD2798	Approved
0.7175	Intermediate Similarity	NPD2403	Approved
0.7173	Intermediate Similarity	NPD6823	Phase 2
0.7166	Intermediate Similarity	NPD6534	Approved
0.7166	Intermediate Similarity	NPD6535	Approved
0.7165	Intermediate Similarity	NPD7701	Phase 2
0.7159	Intermediate Similarity	NPD7229	Phase 3
0.715	Intermediate Similarity	NPD2899	Discontinued
0.7143	Intermediate Similarity	NPD7783	Phase 2
0.7143	Intermediate Similarity	NPD9717	Approved
0.7143	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6386	Approved
0.7135	Intermediate Similarity	NPD6385	Approved
0.7134	Intermediate Similarity	NPD2424	Discontinued
0.7134	Intermediate Similarity	NPD2861	Phase 2
0.7126	Intermediate Similarity	NPD4357	Discontinued
0.7118	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD7458	Discontinued
0.7115	Intermediate Similarity	NPD1470	Approved
0.7107	Intermediate Similarity	NPD3268	Approved
0.7105	Intermediate Similarity	NPD9268	Approved
0.7097	Intermediate Similarity	NPD4749	Approved
0.7092	Intermediate Similarity	NPD7874	Approved
0.7092	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD2654	Approved
0.7088	Intermediate Similarity	NPD7549	Discontinued
0.7086	Intermediate Similarity	NPD5536	Phase 2
0.7083	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6233	Phase 2
0.7056	Intermediate Similarity	NPD7801	Approved
0.7055	Intermediate Similarity	NPD7033	Discontinued
0.7055	Intermediate Similarity	NPD4308	Phase 3
0.7053	Intermediate Similarity	NPD7700	Phase 2
0.7053	Intermediate Similarity	NPD7699	Phase 2
0.7039	Intermediate Similarity	NPD1548	Phase 1
0.7037	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4361	Phase 2
0.7033	Intermediate Similarity	NPD7240	Approved
0.7032	Intermediate Similarity	NPD1608	Approved
0.7025	Intermediate Similarity	NPD3018	Phase 2
0.7019	Intermediate Similarity	NPD4060	Phase 1
0.7017	Intermediate Similarity	NPD1729	Discontinued
0.7012	Intermediate Similarity	NPD5405	Approved

Structure

CID36852 OpenBabel06191715362D 30 32 0 0 0 0 0 0 0 0999 V2000 1.7321 3.0000 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 -1.7321 3.0000 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 -4.3301 -0.5000 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 -2.5981 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 -1.7321 1.0000 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 2.5981 -1.5000 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 -2.5981 2.5000 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 -1.7321 -0.0000 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 2.5981 -0.5000 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 -2.5981 -1.5000 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 3.4641 0.0000 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 -3.4641 -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 -3.4641 -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 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 14 17 1 0 0 0 0 14 24 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 28 2 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5323543
ChEMBL	CHEMBL462716
ZINC

Physicochemical Properties

Molecular Weight:	410.17
ALogP:	1.9042
MLogP:	3.44
XLogP:	3.11
# Rotatable Bonds:	13
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	30

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