NPASS Natural Product

Natural Product: NPC287745

Natural Product ID:	NPC287745
Common Name:	Dysosmarol
IUPAC Name:	4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
Synonyms:	Dysosmarol
Molecular Formula:	C20H24O7
Standard InCHIKey:	PMLAAAIZDRPWMW-SMOSDQRPSA-N
Standard InCHI:	InChI=1S/C20H24O7/c1-25-14-6-12(5-13(22)8-14)19(24)16-10-27-20(15(16)9-21)11-3-4-17(23)18(7-11)26-2/h3-8,15-16,19-24H,9-10H2,1-2H3/t15-,16-,19-,20+/m1/s1
Canonical SMILES:	COc1cc(O)cc(c1)[C@H]([C@@H]1CO[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)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
NPO17807	Dysosma versipellis	Species	Berberidaceae	Eukaryota	Roots	Panan, Zhejiang Province, China	2004-MAY	PMID[17256902]
NPO23871	Dysosmae verspiellis rhixoma et radix	NA	NA	NA				TCMSP*
NPO17807	Dysosma versipellis	Species	Berberidaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	16000	nM	17256902
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	16000	nM	17256902

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 NPC287745 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	264
0.1-0.2	1016
0.2-0.3	2247
0.3-0.4	5801
0.4-0.5	7656
0.5-0.6	2563
0.6-0.7	4808
0.7-0.8	4823
0.8-0.85	769
0.85-0.9	601
0.9-0.95	298
0.95-1	43

Similarity Score	Similarity Level	Natural Product ID
0.9921	High Similarity	NPC158331
0.9844	High Similarity	NPC244983
0.9844	High Similarity	NPC326095
0.9843	High Similarity	NPC175067
0.9843	High Similarity	NPC204215
0.9767	High Similarity	NPC126409
0.9767	High Similarity	NPC99572
0.9764	High Similarity	NPC474017
0.9685	High Similarity	NPC42300
0.9685	High Similarity	NPC174495
0.9685	High Similarity	NPC187998
0.9685	High Similarity	NPC242807
0.9685	High Similarity	NPC153739
0.9685	High Similarity	NPC64201
0.9685	High Similarity	NPC257582
0.9685	High Similarity	NPC92164
0.9685	High Similarity	NPC77040
0.9685	High Similarity	NPC145305
0.9685	High Similarity	NPC241522
0.9615	High Similarity	NPC165155
0.9615	High Similarity	NPC34103
0.9615	High Similarity	NPC24490
0.9615	High Similarity	NPC141765
0.9609	High Similarity	NPC277804
0.9606	High Similarity	NPC170844
0.9606	High Similarity	NPC475875
0.9606	High Similarity	NPC476968
0.9549	High Similarity	NPC87725
0.9549	High Similarity	NPC263261
0.9535	High Similarity	NPC201587
0.9535	High Similarity	NPC253105
0.9528	High Similarity	NPC45774
0.9528	High Similarity	NPC129570
0.9528	High Similarity	NPC470213
0.9528	High Similarity	NPC470084
0.9528	High Similarity	NPC186843
0.9528	High Similarity	NPC98631
0.9528	High Similarity	NPC21867
0.9528	High Similarity	NPC282703
0.9528	High Similarity	NPC184733
0.9528	High Similarity	NPC128208
0.9528	High Similarity	NPC206615
0.9528	High Similarity	NPC11258
0.9474	High Similarity	NPC309124
0.9474	High Similarity	NPC184797
0.9474	High Similarity	NPC160283
0.9474	High Similarity	NPC254759
0.947	High Similarity	NPC474039
0.9457	High Similarity	NPC27843
0.9457	High Similarity	NPC115207
0.9457	High Similarity	NPC470096
0.9457	High Similarity	NPC40432
0.9457	High Similarity	NPC7171
0.9457	High Similarity	NPC158079
0.9457	High Similarity	NPC161557
0.9457	High Similarity	NPC228346
0.9457	High Similarity	NPC470095
0.9457	High Similarity	NPC472597
0.9449	High Similarity	NPC118533
0.9449	High Similarity	NPC165045
0.9449	High Similarity	NPC127587
0.9407	High Similarity	NPC477616
0.9403	High Similarity	NPC311530
0.9398	High Similarity	NPC236306
0.9398	High Similarity	NPC232164
0.9398	High Similarity	NPC292882
0.9398	High Similarity	NPC473739
0.9385	High Similarity	NPC16208
0.9385	High Similarity	NPC35932
0.9385	High Similarity	NPC184447
0.9385	High Similarity	NPC207400
0.9385	High Similarity	NPC470752
0.9385	High Similarity	NPC181049
0.9385	High Similarity	NPC160991
0.9385	High Similarity	NPC7903
0.938	High Similarity	NPC472338
0.937	High Similarity	NPC206882
0.937	High Similarity	NPC112571
0.937	High Similarity	NPC76451
0.937	High Similarity	NPC50683
0.937	High Similarity	NPC285725
0.9338	High Similarity	NPC114119
0.9338	High Similarity	NPC470097
0.9338	High Similarity	NPC471415
0.9333	High Similarity	NPC107161
0.9328	High Similarity	NPC291101
0.9328	High Similarity	NPC266197
0.9328	High Similarity	NPC177868
0.9323	High Similarity	NPC477938
0.9318	High Similarity	NPC256262
0.9313	High Similarity	NPC475840
0.9308	High Similarity	NPC309787
0.9302	High Similarity	NPC273295
0.9302	High Similarity	NPC190629
0.9302	High Similarity	NPC202582
0.9302	High Similarity	NPC3439
0.9302	High Similarity	NPC218856
0.9302	High Similarity	NPC470258
0.9302	High Similarity	NPC222004
0.9302	High Similarity	NPC226788
0.9302	High Similarity	NPC212015
0.9302	High Similarity	NPC210623
0.9302	High Similarity	NPC285339
0.9297	High Similarity	NPC5428
0.9291	High Similarity	NPC116907
0.9291	High Similarity	NPC221077
0.9291	High Similarity	NPC208950
0.9291	High Similarity	NPC57490
0.9291	High Similarity	NPC251855
0.9291	High Similarity	NPC148627
0.9291	High Similarity	NPC472093
0.9291	High Similarity	NPC203133
0.9291	High Similarity	NPC193544
0.9291	High Similarity	NPC117214
0.9291	High Similarity	NPC475169
0.9291	High Similarity	NPC17943
0.9291	High Similarity	NPC233410
0.9291	High Similarity	NPC298757
0.9265	High Similarity	NPC255566
0.9265	High Similarity	NPC298317
0.9259	High Similarity	NPC471389
0.9259	High Similarity	NPC247291
0.9254	High Similarity	NPC22517
0.9248	High Similarity	NPC16435
0.9248	High Similarity	NPC29799
0.9248	High Similarity	NPC263367
0.9248	High Similarity	NPC472334
0.9248	High Similarity	NPC477939
0.9248	High Similarity	NPC248727
0.9248	High Similarity	NPC472336
0.9248	High Similarity	NPC177160
0.9248	High Similarity	NPC54743
0.9248	High Similarity	NPC209985
0.9248	High Similarity	NPC270456
0.9248	High Similarity	NPC265433
0.9248	High Similarity	NPC10737
0.9248	High Similarity	NPC162659
0.9248	High Similarity	NPC156502
0.9248	High Similarity	NPC306441
0.9242	High Similarity	NPC310854
0.9242	High Similarity	NPC170694
0.9242	High Similarity	NPC67247
0.9237	High Similarity	NPC6451
0.9237	High Similarity	NPC4940
0.9225	High Similarity	NPC82862
0.9225	High Similarity	NPC222127
0.9225	High Similarity	NPC252307
0.9225	High Similarity	NPC474178
0.9225	High Similarity	NPC245826
0.9219	High Similarity	NPC9891
0.9219	High Similarity	NPC88297
0.9219	High Similarity	NPC186845
0.9203	High Similarity	NPC324492
0.9203	High Similarity	NPC260397
0.9203	High Similarity	NPC317053
0.9197	High Similarity	NPC473046
0.9197	High Similarity	NPC118385
0.9197	High Similarity	NPC472712
0.9197	High Similarity	NPC472713
0.9197	High Similarity	NPC93323
0.9197	High Similarity	NPC12641
0.9197	High Similarity	NPC187774
0.9197	High Similarity	NPC45257
0.9197	High Similarity	NPC280092
0.9191	High Similarity	NPC41782
0.9185	High Similarity	NPC27495
0.9179	High Similarity	NPC156948
0.9179	High Similarity	NPC46277
0.9179	High Similarity	NPC86605
0.9179	High Similarity	NPC301765
0.9179	High Similarity	NPC3072
0.9173	High Similarity	NPC112246
0.9173	High Similarity	NPC260898
0.9173	High Similarity	NPC234333
0.9173	High Similarity	NPC184938
0.9173	High Similarity	NPC112939
0.9173	High Similarity	NPC474206
0.9173	High Similarity	NPC47398
0.9173	High Similarity	NPC472337
0.9173	High Similarity	NPC470356
0.9173	High Similarity	NPC94750
0.9173	High Similarity	NPC121812
0.9173	High Similarity	NPC134968
0.9173	High Similarity	NPC61946
0.9173	High Similarity	NPC101624
0.9167	High Similarity	NPC196937
0.916	High Similarity	NPC12275
0.916	High Similarity	NPC469613
0.916	High Similarity	NPC469625
0.916	High Similarity	NPC232275
0.916	High Similarity	NPC30043
0.916	High Similarity	NPC474356
0.916	High Similarity	NPC45715
0.9147	High Similarity	NPC147821
0.9147	High Similarity	NPC236791
0.9147	High Similarity	NPC111247
0.9147	High Similarity	NPC8050
0.9147	High Similarity	NPC293054
0.9147	High Similarity	NPC319625
0.9147	High Similarity	NPC118787

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC287745 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	254
0.1-0.2	824
0.2-0.3	1500
0.3-0.4	2667
0.4-0.5	1916
0.5-0.6	1088
0.6-0.7	680
0.7-0.8	209
0.8-0.85	18
0.85-0.9	4
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9606	High Similarity	NPD3027	Phase 3
0.8947	High Similarity	NPD1612	Clinical (unspecified phase)
0.8947	High Similarity	NPD1613	Approved
0.8647	High Similarity	NPD1529	Clinical (unspecified phase)
0.8571	High Similarity	NPD1530	Clinical (unspecified phase)
0.8268	Intermediate Similarity	NPD5283	Phase 1
0.8235	Intermediate Similarity	NPD4908	Phase 1
0.8224	Intermediate Similarity	NPD6234	Discontinued
0.8134	Intermediate Similarity	NPD2982	Phase 2
0.8134	Intermediate Similarity	NPD2983	Phase 2
0.8133	Intermediate Similarity	NPD37	Approved
0.8129	Intermediate Similarity	NPD3620	Phase 2
0.8129	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.812	Intermediate Similarity	NPD1610	Phase 2
0.8116	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.811	Intermediate Similarity	NPD228	Approved
0.8092	Intermediate Similarity	NPD4967	Phase 2
0.8092	Intermediate Similarity	NPD4965	Approved
0.8092	Intermediate Similarity	NPD4966	Approved
0.806	Intermediate Similarity	NPD2981	Phase 2
0.8029	Intermediate Similarity	NPD3018	Phase 2
0.8029	Intermediate Similarity	NPD2861	Phase 2
0.8013	Intermediate Similarity	NPD1934	Approved
0.7985	Intermediate Similarity	NPD3705	Approved
0.7975	Intermediate Similarity	NPD7228	Approved
0.7953	Intermediate Similarity	NPD3021	Approved
0.7953	Intermediate Similarity	NPD3022	Approved
0.7868	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD3882	Suspended
0.7843	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.782	Intermediate Similarity	NPD1548	Phase 1
0.7771	Intermediate Similarity	NPD7199	Phase 2
0.7761	Intermediate Similarity	NPD1357	Approved
0.775	Intermediate Similarity	NPD3818	Discontinued
0.7748	Intermediate Similarity	NPD1653	Approved
0.7737	Intermediate Similarity	NPD4749	Approved
0.7736	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD6166	Phase 2
0.773	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD2801	Approved
0.7698	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD4237	Approved
0.7687	Intermediate Similarity	NPD4236	Phase 3
0.7677	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD7266	Discontinued
0.766	Intermediate Similarity	NPD4625	Phase 3
0.7628	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD1558	Phase 1
0.7622	Intermediate Similarity	NPD4060	Phase 1
0.7597	Intermediate Similarity	NPD2684	Approved
0.7594	Intermediate Similarity	NPD7157	Approved
0.7582	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD4005	Discontinued
0.758	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD6674	Discontinued
0.7568	Intermediate Similarity	NPD3060	Approved
0.7562	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD7074	Phase 3
0.7534	Intermediate Similarity	NPD5588	Approved
0.7533	Intermediate Similarity	NPD7124	Phase 2
0.7532	Intermediate Similarity	NPD4678	Approved
0.7532	Intermediate Similarity	NPD4675	Approved
0.75	Intermediate Similarity	NPD7843	Approved
0.75	Intermediate Similarity	NPD2238	Phase 2
0.75	Intermediate Similarity	NPD2977	Approved
0.75	Intermediate Similarity	NPD2978	Approved
0.7485	Intermediate Similarity	NPD7054	Approved
0.7484	Intermediate Similarity	NPD5494	Approved
0.7483	Intermediate Similarity	NPD1511	Approved
0.7483	Intermediate Similarity	NPD4357	Discontinued
0.7483	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD4536	Approved
0.7466	Intermediate Similarity	NPD4538	Approved
0.7464	Intermediate Similarity	NPD1091	Approved
0.7455	Intermediate Similarity	NPD7240	Approved
0.745	Intermediate Similarity	NPD5177	Phase 3
0.7448	Intermediate Similarity	NPD5735	Approved
0.7439	Intermediate Similarity	NPD7472	Approved
0.7432	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD3540	Phase 1
0.7419	Intermediate Similarity	NPD4380	Phase 2
0.7417	Intermediate Similarity	NPD5058	Phase 3
0.74	Intermediate Similarity	NPD6331	Phase 2
0.74	Intermediate Similarity	NPD3892	Phase 2
0.74	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD4110	Phase 3
0.7386	Intermediate Similarity	NPD1512	Approved
0.7378	Intermediate Similarity	NPD5844	Phase 1
0.7376	Intermediate Similarity	NPD3094	Phase 2
0.7365	Intermediate Similarity	NPD3539	Phase 1
0.7361	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD5536	Phase 2
0.7351	Intermediate Similarity	NPD6190	Approved
0.7347	Intermediate Similarity	NPD6111	Discontinued
0.7342	Intermediate Similarity	NPD3817	Phase 2
0.7338	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD6355	Discontinued
0.7329	Intermediate Similarity	NPD230	Phase 1
0.7323	Intermediate Similarity	NPD1242	Phase 1
0.7321	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD5762	Approved
0.7315	Intermediate Similarity	NPD1375	Discontinued
0.7315	Intermediate Similarity	NPD5763	Approved
0.7305	Intermediate Similarity	NPD8651	Approved
0.7297	Intermediate Similarity	NPD5960	Phase 3
0.7289	Intermediate Similarity	NPD6797	Phase 2
0.7285	Intermediate Similarity	NPD4628	Phase 3
0.7284	Intermediate Similarity	NPD6232	Discontinued
0.7279	Intermediate Similarity	NPD6653	Approved
0.7278	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4750	Phase 3
0.7256	Intermediate Similarity	NPD7473	Discontinued
0.7252	Intermediate Similarity	NPD290	Approved
0.7248	Intermediate Similarity	NPD2161	Phase 2
0.7246	Intermediate Similarity	NPD7251	Discontinued
0.7244	Intermediate Similarity	NPD3020	Approved
0.7241	Intermediate Similarity	NPD5111	Phase 2
0.7241	Intermediate Similarity	NPD5109	Approved
0.7241	Intermediate Similarity	NPD5110	Phase 2
0.7237	Intermediate Similarity	NPD2219	Phase 1
0.7237	Intermediate Similarity	NPD2677	Approved
0.7233	Intermediate Similarity	NPD2563	Approved
0.7233	Intermediate Similarity	NPD2560	Approved
0.7219	Intermediate Similarity	NPD1652	Phase 2
0.7219	Intermediate Similarity	NPD4162	Approved
0.7214	Intermediate Similarity	NPD3092	Approved
0.7214	Intermediate Similarity	NPD422	Phase 1
0.7211	Intermediate Similarity	NPD5124	Phase 1
0.7211	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD3657	Discovery
0.7208	Intermediate Similarity	NPD4123	Phase 3
0.7206	Intermediate Similarity	NPD6671	Approved
0.7203	Intermediate Similarity	NPD6584	Phase 3
0.7202	Intermediate Similarity	NPD7808	Phase 3
0.7202	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD2489	Approved
0.7195	Intermediate Similarity	NPD27	Approved
0.7194	Intermediate Similarity	NPD6516	Phase 2
0.7194	Intermediate Similarity	NPD5846	Approved
0.7194	Intermediate Similarity	NPD5126	Approved
0.7194	Intermediate Similarity	NPD5125	Phase 3
0.7192	Intermediate Similarity	NPD2674	Phase 3
0.7186	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD968	Approved
0.7172	Intermediate Similarity	NPD7095	Approved
0.717	Intermediate Similarity	NPD1465	Phase 2
0.717	Intermediate Similarity	NPD5773	Approved
0.717	Intermediate Similarity	NPD5772	Approved
0.7163	Intermediate Similarity	NPD2231	Phase 2
0.7163	Intermediate Similarity	NPD2235	Phase 2
0.7161	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD52	Approved
0.7161	Intermediate Similarity	NPD7526	Approved
0.7143	Intermediate Similarity	NPD7685	Pre-registration
0.7143	Intermediate Similarity	NPD7212	Phase 2
0.7143	Intermediate Similarity	NPD6559	Discontinued
0.7143	Intermediate Similarity	NPD4140	Approved
0.7143	Intermediate Similarity	NPD7213	Phase 3
0.7143	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD4663	Approved
0.7134	Intermediate Similarity	NPD2969	Approved
0.7134	Intermediate Similarity	NPD2970	Approved
0.7133	Intermediate Similarity	NPD6100	Approved
0.7133	Intermediate Similarity	NPD6099	Approved
0.7132	Intermediate Similarity	NPD846	Approved
0.7132	Intermediate Similarity	NPD940	Approved
0.7132	Intermediate Similarity	NPD291	Approved
0.7124	Intermediate Similarity	NPD5241	Discontinued
0.7123	Intermediate Similarity	NPD3144	Approved
0.7123	Intermediate Similarity	NPD3145	Approved
0.7119	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD5327	Phase 3
0.7103	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7549	Discontinued
0.7097	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7447	Phase 1
0.7097	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD6233	Phase 2
0.7075	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD3051	Approved
0.707	Intermediate Similarity	NPD3687	Approved
0.707	Intermediate Similarity	NPD3686	Approved
0.7067	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1510	Phase 2
0.7067	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6696	Suspended
0.7063	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7466	Approved
0.7059	Intermediate Similarity	NPD7313	Approved
0.7059	Intermediate Similarity	NPD4577	Approved

Structure

CID287745 OpenBabel06191716092D 27 29 0 0 1 0 0 0 0 0999 V2000 5.6819 3.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 3.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 1.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 3.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 2.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.7626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2738 3.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 4.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 -0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2752 2.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 0.9945 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 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 14 25 1 0 0 0 0 15 9 1 6 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 6 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 24 1 1 0 0 0 20 11 1 1 0 0 0 20 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16109834
ChEMBL	CHEMBL376657
ZINC

Physicochemical Properties

Molecular Weight:	376.15
ALogP:	-2.7887
MLogP:	2.89
XLogP:	0.666
# Rotatable Bonds:	12
Polar Surface Area:	108.61
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	27

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