NPASS Natural Product

Natural Product: NPC217677

Natural Product ID:	NPC217677
Common Name:	Cratoxyarborenone C
IUPAC Name:	1,3-dihydroxy-5,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Synonyms:	cratoxyarborenone C
Molecular Formula:	C25H28O6
Standard InCHIKey:	PGWGLEHDWSDHBH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C25H28O6/c1-13(2)7-9-15-17(26)11-19-22(23(15)27)24(28)21-16(10-8-14(3)4)18(29-5)12-20(30-6)25(21)31-19/h7-8,11-12,26-27H,9-10H2,1-6H3
Canonical SMILES:	COc1cc(OC)c2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=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
NPO19227	Hippoglossus hippoglossus	Species	Pleuronectidae	Eukaryota		UNPD*
NPO16038	Ribes rubrum	Species	Grossulariaceae	Eukaryota		UNPD*
NPO6106	Hymeniacidon perlevis	Species	Halichondriidae	Eukaryota		UNPD*
NPO19359	Parmotrema delicatulum	Species	Parmeliaceae	Eukaryota		UNPD*
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota	Stems	PMID[11908969]
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota	Leaves	PMID[11908969]
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota		UNPD*
NPO9520	Cratoxylum sumatranum	Species	Hypericaceae	Eukaryota	Twigs	PMID[11908969]
NPO13263	Verbena brasiliensis	Species	Verbenaceae	Eukaryota		UNPD*
NPO14950	Ardisia polycephala	Species	Primulaceae	Eukaryota		UNPD*
NPO19560	Populus italica	Species	Salicaceae	Eukaryota		UNPD*
NPO18657	Galanthus gracilis	Species	Amaryllidaceae	Eukaryota		UNPD*
NPO11770	Amphicome emodi	NA	NA	NA		UNPD*
NPO18995	Gaultheria itoana	Species	Ericaceae	Eukaryota		UNPD*
NPO17438	Polygala virgata	Species	Polygalaceae	Eukaryota		UNPD*
NPO16745	Scorzonera judaica	Species	Asteraceae	Eukaryota		UNPD*
NPO18005	Artemisia leucodes	Species	Asteraceae	Eukaryota		UNPD*
NPO19501	Pseudosuberites hyalinus	Species	Suberitidae	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	=	1.5	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 NPC217677 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	327
0.1-0.2	1254
0.2-0.3	2458
0.3-0.4	6181
0.4-0.5	6891
0.5-0.6	2358
0.6-0.7	3474
0.7-0.8	4162
0.8-0.85	1919
0.85-0.9	1271
0.9-0.95	542
0.95-1	52

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC165977
0.9868	High Similarity	NPC14353
0.9868	High Similarity	NPC475886
0.9868	High Similarity	NPC228785
0.9868	High Similarity	NPC474287
0.9868	High Similarity	NPC56085
0.9803	High Similarity	NPC474187
0.9803	High Similarity	NPC61010
0.9803	High Similarity	NPC278052
0.9803	High Similarity	NPC474186
0.9803	High Similarity	NPC474351
0.9803	High Similarity	NPC475883
0.9803	High Similarity	NPC40491
0.9801	High Similarity	NPC100123
0.9739	High Similarity	NPC229632
0.9737	High Similarity	NPC320359
0.9735	High Similarity	NPC241904
0.9735	High Similarity	NPC300727
0.9675	High Similarity	NPC248638
0.9675	High Similarity	NPC220313
0.9675	High Similarity	NPC7483
0.9675	High Similarity	NPC197168
0.9675	High Similarity	NPC474350
0.9675	High Similarity	NPC236132
0.9675	High Similarity	NPC236521
0.9675	High Similarity	NPC152659
0.9673	High Similarity	NPC66288
0.9671	High Similarity	NPC476242
0.9669	High Similarity	NPC274730
0.9669	High Similarity	NPC142339
0.9613	High Similarity	NPC239752
0.9613	High Similarity	NPC25361
0.9613	High Similarity	NPC472450
0.9613	High Similarity	NPC326520
0.9613	High Similarity	NPC275780
0.961	High Similarity	NPC52204
0.961	High Similarity	NPC25152
0.9605	High Similarity	NPC36852
0.9605	High Similarity	NPC262286
0.9605	High Similarity	NPC78225
0.9605	High Similarity	NPC236796
0.9551	High Similarity	NPC39091
0.9551	High Similarity	NPC170245
0.9548	High Similarity	NPC189473
0.9548	High Similarity	NPC23298
0.9548	High Similarity	NPC270837
0.9545	High Similarity	NPC32694
0.9539	High Similarity	NPC138243
0.9539	High Similarity	NPC191146
0.9539	High Similarity	NPC68093
0.9536	High Similarity	NPC89474
0.9533	High Similarity	NPC117579
0.949	High Similarity	NPC117854
0.949	High Similarity	NPC6588
0.949	High Similarity	NPC477154
0.9484	High Similarity	NPC294965
0.9481	High Similarity	NPC36217
0.9481	High Similarity	NPC119224
0.9481	High Similarity	NPC299436
0.9481	High Similarity	NPC45146
0.9481	High Similarity	NPC235018
0.9481	High Similarity	NPC200746
0.9477	High Similarity	NPC136674
0.9477	High Similarity	NPC181960
0.9477	High Similarity	NPC469584
0.9477	High Similarity	NPC476981
0.9477	High Similarity	NPC223787
0.9474	High Similarity	NPC472909
0.9474	High Similarity	NPC113906
0.9474	High Similarity	NPC37392
0.9467	High Similarity	NPC179183
0.9467	High Similarity	NPC227122
0.9427	High Similarity	NPC472449
0.9427	High Similarity	NPC37870
0.9423	High Similarity	NPC41301
0.9423	High Similarity	NPC146134
0.9423	High Similarity	NPC475985
0.9423	High Similarity	NPC273959
0.9419	High Similarity	NPC266314
0.9416	High Similarity	NPC95936
0.9416	High Similarity	NPC250214
0.9416	High Similarity	NPC329091
0.9416	High Similarity	NPC235448
0.9408	High Similarity	NPC280937
0.9408	High Similarity	NPC472915
0.9404	High Similarity	NPC202157
0.9404	High Similarity	NPC149614
0.9404	High Similarity	NPC226973
0.9404	High Similarity	NPC208043
0.94	High Similarity	NPC328119
0.9363	High Similarity	NPC473286
0.9359	High Similarity	NPC329760
0.9359	High Similarity	NPC472448
0.9359	High Similarity	NPC470694
0.9359	High Similarity	NPC201800
0.9359	High Similarity	NPC83922
0.9355	High Similarity	NPC204290
0.9355	High Similarity	NPC476980
0.9355	High Similarity	NPC80375
0.9355	High Similarity	NPC471973
0.9355	High Similarity	NPC246478
0.9355	High Similarity	NPC139036
0.9351	High Similarity	NPC475267
0.9351	High Similarity	NPC472910
0.9351	High Similarity	NPC474208
0.9351	High Similarity	NPC474836
0.9351	High Similarity	NPC96167
0.9351	High Similarity	NPC472914
0.9351	High Similarity	NPC245758
0.9351	High Similarity	NPC472911
0.9351	High Similarity	NPC162869
0.9351	High Similarity	NPC156057
0.9351	High Similarity	NPC472913
0.9351	High Similarity	NPC48208
0.9351	High Similarity	NPC222814
0.9346	High Similarity	NPC57674
0.9346	High Similarity	NPC470327
0.9346	High Similarity	NPC230149
0.9346	High Similarity	NPC117992
0.9346	High Similarity	NPC31018
0.9346	High Similarity	NPC477503
0.9346	High Similarity	NPC226025
0.9346	High Similarity	NPC168247
0.9346	High Similarity	NPC255807
0.9346	High Similarity	NPC45849
0.9346	High Similarity	NPC200761
0.9346	High Similarity	NPC152951
0.9342	High Similarity	NPC471982
0.9342	High Similarity	NPC101996
0.9342	High Similarity	NPC199100
0.9342	High Similarity	NPC180234
0.9342	High Similarity	NPC120537
0.9338	High Similarity	NPC338131
0.9338	High Similarity	NPC306821
0.9338	High Similarity	NPC151473
0.9308	High Similarity	NPC99613
0.9308	High Similarity	NPC49487
0.9304	High Similarity	NPC29160
0.9304	High Similarity	NPC120593
0.9299	High Similarity	NPC207690
0.9299	High Similarity	NPC474240
0.9299	High Similarity	NPC186686
0.9295	High Similarity	NPC167678
0.9295	High Similarity	NPC258331
0.9295	High Similarity	NPC472275
0.9295	High Similarity	NPC29876
0.929	High Similarity	NPC172770
0.929	High Similarity	NPC152904
0.929	High Similarity	NPC185258
0.929	High Similarity	NPC474290
0.929	High Similarity	NPC210459
0.929	High Similarity	NPC85121
0.9286	High Similarity	NPC35038
0.9286	High Similarity	NPC278778
0.9286	High Similarity	NPC209614
0.9286	High Similarity	NPC472626
0.9286	High Similarity	NPC195796
0.9286	High Similarity	NPC472916
0.9286	High Similarity	NPC470328
0.9286	High Similarity	NPC291878
0.9286	High Similarity	NPC255106
0.9286	High Similarity	NPC235165
0.9281	High Similarity	NPC255350
0.9281	High Similarity	NPC33051
0.9281	High Similarity	NPC280530
0.9281	High Similarity	NPC86485
0.9281	High Similarity	NPC167091
0.9281	High Similarity	NPC176775
0.9281	High Similarity	NPC250822
0.9281	High Similarity	NPC75279
0.9281	High Similarity	NPC160951
0.9281	High Similarity	NPC271779
0.9281	High Similarity	NPC206238
0.9281	High Similarity	NPC231018
0.9281	High Similarity	NPC47781
0.9281	High Similarity	NPC69394
0.9281	High Similarity	NPC95842
0.9281	High Similarity	NPC227337
0.9281	High Similarity	NPC178964
0.9281	High Similarity	NPC145379
0.9281	High Similarity	NPC22519
0.9281	High Similarity	NPC276409
0.9281	High Similarity	NPC49402
0.9281	High Similarity	NPC273462
0.9281	High Similarity	NPC70433
0.9281	High Similarity	NPC292214
0.9281	High Similarity	NPC274327
0.9281	High Similarity	NPC183878
0.9281	High Similarity	NPC88645
0.9276	High Similarity	NPC308451
0.9276	High Similarity	NPC171010
0.9272	High Similarity	NPC266499
0.9267	High Similarity	NPC62536
0.9267	High Similarity	NPC33265
0.9245	High Similarity	NPC234331
0.9241	High Similarity	NPC475888
0.9241	High Similarity	NPC293319
0.9236	High Similarity	NPC474150
0.9236	High Similarity	NPC474162
0.9236	High Similarity	NPC81679

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC217677 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	923
0.2-0.3	1593
0.3-0.4	2610
0.4-0.5	1890
0.5-0.6	1055
0.6-0.7	530
0.7-0.8	163
0.8-0.85	38
0.85-0.9	14
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9281	High Similarity	NPD2801	Approved
0.9156	High Similarity	NPD2393	Clinical (unspecified phase)
0.9091	High Similarity	NPD1934	Approved
0.8987	High Similarity	NPD5494	Approved
0.8875	High Similarity	NPD6232	Discontinued
0.8827	High Similarity	NPD7473	Discontinued
0.8758	High Similarity	NPD4378	Clinical (unspecified phase)
0.872	High Similarity	NPD5844	Phase 1
0.8693	High Similarity	NPD1511	Approved
0.8679	High Similarity	NPD3882	Suspended
0.8671	High Similarity	NPD7819	Suspended
0.865	High Similarity	NPD6166	Phase 2
0.865	High Similarity	NPD6167	Clinical (unspecified phase)
0.865	High Similarity	NPD6168	Clinical (unspecified phase)
0.8581	High Similarity	NPD1512	Approved
0.858	High Similarity	NPD6959	Discontinued
0.85	High Similarity	NPD3817	Phase 2
0.8481	Intermediate Similarity	NPD4380	Phase 2
0.8447	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD7074	Phase 3
0.8438	Intermediate Similarity	NPD1465	Phase 2
0.8434	Intermediate Similarity	NPD3818	Discontinued
0.8421	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8421	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8402	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8395	Intermediate Similarity	NPD7075	Discontinued
0.8385	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8383	Intermediate Similarity	NPD7054	Approved
0.8366	Intermediate Similarity	NPD1549	Phase 2
0.8333	Intermediate Similarity	NPD7472	Approved
0.8323	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD2532	Approved
0.828	Intermediate Similarity	NPD2534	Approved
0.828	Intermediate Similarity	NPD2533	Approved
0.8247	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD1247	Approved
0.8199	Intermediate Similarity	NPD7411	Suspended
0.8194	Intermediate Similarity	NPD2800	Approved
0.8187	Intermediate Similarity	NPD7808	Phase 3
0.8176	Intermediate Similarity	NPD6797	Phase 2
0.8171	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.817	Intermediate Similarity	NPD1510	Phase 2
0.8146	Intermediate Similarity	NPD1240	Approved
0.8129	Intermediate Similarity	NPD7251	Discontinued
0.8117	Intermediate Similarity	NPD2796	Approved
0.8117	Intermediate Similarity	NPD2935	Discontinued
0.8061	Intermediate Similarity	NPD3749	Approved
0.8059	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8052	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD1607	Approved
0.8037	Intermediate Similarity	NPD6801	Discontinued
0.8036	Intermediate Similarity	NPD3926	Phase 2
0.8025	Intermediate Similarity	NPD3750	Approved
0.8011	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD6799	Approved
0.7965	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7963	Intermediate Similarity	NPD3226	Approved
0.7949	Intermediate Similarity	NPD2346	Discontinued
0.7939	Intermediate Similarity	NPD5402	Approved
0.7919	Intermediate Similarity	NPD6559	Discontinued
0.7914	Intermediate Similarity	NPD6599	Discontinued
0.791	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7908	Intermediate Similarity	NPD943	Approved
0.7904	Intermediate Similarity	NPD919	Approved
0.7892	Intermediate Similarity	NPD7768	Phase 2
0.7885	Intermediate Similarity	NPD6099	Approved
0.7885	Intermediate Similarity	NPD6100	Approved
0.7875	Intermediate Similarity	NPD7390	Discontinued
0.7821	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD37	Approved
0.7815	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7798	Intermediate Similarity	NPD6234	Discontinued
0.7784	Intermediate Similarity	NPD4965	Approved
0.7784	Intermediate Similarity	NPD4967	Phase 2
0.7784	Intermediate Similarity	NPD4966	Approved
0.7765	Intermediate Similarity	NPD5711	Approved
0.7765	Intermediate Similarity	NPD5710	Approved
0.7763	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD447	Suspended
0.7736	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD3748	Approved
0.7707	Intermediate Similarity	NPD2799	Discontinued
0.7707	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD7199	Phase 2
0.7692	Intermediate Similarity	NPD6651	Approved
0.7688	Intermediate Similarity	NPD3751	Discontinued
0.7677	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD1613	Approved
0.7661	Intermediate Similarity	NPD3787	Discontinued
0.7628	Intermediate Similarity	NPD230	Phase 1
0.7625	Intermediate Similarity	NPD1243	Approved
0.7622	Intermediate Similarity	NPD920	Approved
0.7616	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD2344	Approved
0.7597	Intermediate Similarity	NPD4625	Phase 3
0.7586	Intermediate Similarity	NPD7228	Approved
0.7578	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD5953	Discontinued
0.7548	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD2313	Discontinued
0.7547	Intermediate Similarity	NPD1551	Phase 2
0.7546	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7543	Intermediate Similarity	NPD7286	Phase 2
0.7542	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD8313	Approved
0.7528	Intermediate Similarity	NPD8312	Approved
0.7527	Intermediate Similarity	NPD6778	Approved
0.7527	Intermediate Similarity	NPD6782	Approved
0.7527	Intermediate Similarity	NPD6776	Approved
0.7527	Intermediate Similarity	NPD6777	Approved
0.7527	Intermediate Similarity	NPD6779	Approved
0.7527	Intermediate Similarity	NPD6781	Approved
0.7527	Intermediate Similarity	NPD6780	Approved
0.7516	Intermediate Similarity	NPD1933	Approved
0.7515	Intermediate Similarity	NPD5403	Approved
0.75	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD3027	Phase 3
0.7469	Intermediate Similarity	NPD4628	Phase 3
0.7457	Intermediate Similarity	NPD7229	Phase 3
0.7423	Intermediate Similarity	NPD2309	Approved
0.7419	Intermediate Similarity	NPD4908	Phase 1
0.7407	Intermediate Similarity	NPD7696	Phase 3
0.7407	Intermediate Similarity	NPD7697	Approved
0.7407	Intermediate Similarity	NPD7435	Discontinued
0.7407	Intermediate Similarity	NPD7698	Approved
0.7403	Intermediate Similarity	NPD8150	Discontinued
0.7396	Intermediate Similarity	NPD8151	Discontinued
0.7394	Intermediate Similarity	NPD5401	Approved
0.7378	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7871	Phase 2
0.7368	Intermediate Similarity	NPD7870	Phase 2
0.7365	Intermediate Similarity	NPD1653	Approved
0.7362	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD4360	Phase 2
0.7351	Intermediate Similarity	NPD4363	Phase 3
0.7338	Intermediate Similarity	NPD1470	Approved
0.7321	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.732	Intermediate Similarity	NPD7783	Phase 2
0.732	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7314	Intermediate Similarity	NPD5242	Approved
0.7308	Intermediate Similarity	NPD8434	Phase 2
0.7303	Intermediate Similarity	NPD1201	Approved
0.7303	Intermediate Similarity	NPD1610	Phase 2
0.7273	Intermediate Similarity	NPD2403	Approved
0.7263	Intermediate Similarity	NPD6823	Phase 2
0.7258	Intermediate Similarity	NPD6535	Approved
0.7258	Intermediate Similarity	NPD6534	Approved
0.7254	Intermediate Similarity	NPD7701	Phase 2
0.7244	Intermediate Similarity	NPD9494	Approved
0.7244	Intermediate Similarity	NPD2861	Phase 2
0.7235	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD4060	Phase 1
0.7226	Intermediate Similarity	NPD1203	Approved
0.7222	Intermediate Similarity	NPD5405	Approved
0.7222	Intermediate Similarity	NPD5406	Approved
0.7222	Intermediate Similarity	NPD7240	Approved
0.7222	Intermediate Similarity	NPD5404	Approved
0.7222	Intermediate Similarity	NPD5408	Approved
0.7215	Intermediate Similarity	NPD3268	Approved
0.7212	Intermediate Similarity	NPD6190	Approved
0.7209	Intermediate Similarity	NPD5353	Approved
0.7208	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD4749	Approved
0.7193	Intermediate Similarity	NPD6844	Discontinued
0.719	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD7874	Approved
0.7179	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD2798	Approved
0.7178	Intermediate Similarity	NPD1471	Phase 3
0.7143	Intermediate Similarity	NPD1608	Approved
0.7143	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7700	Phase 2
0.7143	Intermediate Similarity	NPD7699	Phase 2
0.7143	Intermediate Similarity	NPD7801	Approved
0.7135	Intermediate Similarity	NPD4287	Approved
0.7128	Intermediate Similarity	NPD4361	Phase 2
0.7128	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7127	Intermediate Similarity	NPD7685	Pre-registration
0.7118	Intermediate Similarity	NPD7458	Discontinued
0.7115	Intermediate Similarity	NPD2797	Approved
0.711	Intermediate Similarity	NPD4288	Approved
0.7107	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD3764	Approved
0.7091	Intermediate Similarity	NPD2654	Approved
0.7091	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD6674	Discontinued
0.709	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6832	Phase 2
0.7088	Intermediate Similarity	NPD7549	Discontinued
0.7081	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD7033	Discontinued
0.7048	Intermediate Similarity	NPD7003	Approved

Structure

CID217677 OpenBabel06191716012D 31 33 0 0 0 0 0 0 0 0999 V2000 -5.1962 -3.0000 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 1.7321 -5.0000 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 4.3301 -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 -4.3301 -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 -3.4641 -2.0000 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 -1.7321 -0.0000 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 -5.1962 -2.0000 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 -2.5981 -1.5000 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 -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 -0.8660 -0.5000 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 0.8660 -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 -1.7321 -2.0000 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 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 -0.0000 -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 1.7321 1.0000 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 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 25 2 0 0 0 0 20 30 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 27 1 0 0 0 0 24 28 2 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10342293
ChEMBL	CHEMBL459105
ZINC

Physicochemical Properties

Molecular Weight:	424.19
ALogP:	2.3127
MLogP:	3.55
XLogP:	3.629
# Rotatable Bonds:	14
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	31

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