NPASS Natural Product

Natural Product: NPC471942

Natural Product ID:	NPC471942
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H22O5
Standard InCHIKey:	QKTPYRDTLBAVJH-AUSJPIAWSA-N
Standard InCHI:	InChI=1S/C20H22O5/c1-23-18-8-11(3-4-16(18)21)20-15-6-13-7-17(22)19(24-2)9-12(13)5-14(15)10-25-20/h3-4,7-9,14-15,20-22H,5-6,10H2,1-2H3/t14-,15-,20+/m0/s1
Canonical SMILES:	COc1cc2C[C@H]3CO[C@@H]([C@H]3Cc2cc1O)c1ccc(c(c1)OC)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
NPO7067	Stellera chamaejasme	Species	Thymelaeaceae	Eukaryota	roots			PMID[24931277]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	1531	nM	8496705

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 NPC471942 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	266
0.1-0.2	1037
0.2-0.3	2123
0.3-0.4	4877
0.4-0.5	8220
0.5-0.6	2753
0.6-0.7	6337
0.7-0.8	4020
0.8-0.85	777
0.85-0.9	402
0.9-0.95	70
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9528	High Similarity	NPC128208
0.9528	High Similarity	NPC45774
0.9528	High Similarity	NPC129570
0.9528	High Similarity	NPC21867
0.9528	High Similarity	NPC282703
0.9528	High Similarity	NPC184733
0.9528	High Similarity	NPC11258
0.9389	High Similarity	NPC311256
0.938	High Similarity	NPC241522
0.938	High Similarity	NPC145305
0.938	High Similarity	NPC187998
0.938	High Similarity	NPC242807
0.938	High Similarity	NPC257582
0.938	High Similarity	NPC153739
0.938	High Similarity	NPC42300
0.938	High Similarity	NPC77040
0.938	High Similarity	NPC174495
0.938	High Similarity	NPC92164
0.938	High Similarity	NPC64201
0.9375	High Similarity	NPC277458
0.9375	High Similarity	NPC307050
0.9308	High Similarity	NPC40432
0.9308	High Similarity	NPC161557
0.9308	High Similarity	NPC277804
0.9308	High Similarity	NPC228346
0.9308	High Similarity	NPC27843
0.9308	High Similarity	NPC7171
0.9308	High Similarity	NPC115207
0.9308	High Similarity	NPC158079
0.9302	High Similarity	NPC475875
0.9291	High Similarity	NPC228771
0.9291	High Similarity	NPC266705
0.9291	High Similarity	NPC29008
0.9248	High Similarity	NPC77861
0.9242	High Similarity	NPC193026
0.9242	High Similarity	NPC187616
0.9242	High Similarity	NPC49603
0.9237	High Similarity	NPC207400
0.9237	High Similarity	NPC181049
0.9225	High Similarity	NPC470084
0.9167	High Similarity	NPC158331
0.9147	High Similarity	NPC118533
0.9147	High Similarity	NPC165045
0.9141	High Similarity	NPC148627
0.9141	High Similarity	NPC9067
0.9134	High Similarity	NPC317769
0.9134	High Similarity	NPC31344
0.9111	High Similarity	NPC184613
0.9104	High Similarity	NPC54743
0.9104	High Similarity	NPC263367
0.9104	High Similarity	NPC177160
0.9104	High Similarity	NPC29799
0.9104	High Similarity	NPC209985
0.9104	High Similarity	NPC477939
0.9104	High Similarity	NPC10737
0.9104	High Similarity	NPC156502
0.9098	High Similarity	NPC67247
0.9098	High Similarity	NPC287745
0.9091	High Similarity	NPC175067
0.9091	High Similarity	NPC14224
0.9091	High Similarity	NPC4940
0.9091	High Similarity	NPC227002
0.9091	High Similarity	NPC471505
0.9091	High Similarity	NPC204215
0.9091	High Similarity	NPC161958
0.9077	High Similarity	NPC252307
0.9077	High Similarity	NPC245826
0.9077	High Similarity	NPC474178
0.907	High Similarity	NPC206882
0.903	High Similarity	NPC135777
0.903	High Similarity	NPC93783
0.903	High Similarity	NPC313081
0.903	High Similarity	NPC142547
0.903	High Similarity	NPC126409
0.903	High Similarity	NPC99572
0.9	High Similarity	NPC106511
0.9	High Similarity	NPC5428
0.8993	High Similarity	NPC286245
0.8993	High Similarity	NPC272619
0.8984	High Similarity	NPC471693
0.8978	High Similarity	NPC470372
0.8976	High Similarity	NPC172676
0.8976	High Similarity	NPC57268
0.8976	High Similarity	NPC65933
0.8976	High Similarity	NPC216929
0.8976	High Similarity	NPC312713
0.8976	High Similarity	NPC126935
0.8971	High Similarity	NPC114171
0.8971	High Similarity	NPC230124
0.8971	High Similarity	NPC6300
0.8963	High Similarity	NPC68292
0.8963	High Similarity	NPC143139
0.8963	High Similarity	NPC471988
0.8963	High Similarity	NPC202846
0.8955	High Similarity	NPC244983
0.8955	High Similarity	NPC326095
0.8947	High Similarity	NPC106739
0.8947	High Similarity	NPC228843
0.8939	High Similarity	NPC143483
0.8923	High Similarity	NPC178284
0.8923	High Similarity	NPC58607
0.8923	High Similarity	NPC191037
0.8921	High Similarity	NPC253015
0.8921	High Similarity	NPC471065
0.8913	High Similarity	NPC67467
0.8906	High Similarity	NPC30462
0.8906	High Similarity	NPC85488
0.8905	High Similarity	NPC184797
0.8905	High Similarity	NPC55793
0.8905	High Similarity	NPC309124
0.8897	High Similarity	NPC281780
0.8889	High Similarity	NPC10314
0.8889	High Similarity	NPC165155
0.8889	High Similarity	NPC34103
0.8889	High Similarity	NPC294884
0.8889	High Similarity	NPC200557
0.8889	High Similarity	NPC184938
0.8889	High Similarity	NPC101624
0.8889	High Similarity	NPC108198
0.8889	High Similarity	NPC69029
0.8889	High Similarity	NPC158142
0.8889	High Similarity	NPC24490
0.8889	High Similarity	NPC141765
0.8881	High Similarity	NPC26394
0.8872	High Similarity	NPC474017
0.8864	High Similarity	NPC86030
0.8864	High Similarity	NPC5851
0.8855	High Similarity	NPC21563
0.8855	High Similarity	NPC183181
0.8855	High Similarity	NPC118787
0.8855	High Similarity	NPC163332
0.8855	High Similarity	NPC41706
0.8855	High Similarity	NPC111247
0.8855	High Similarity	NPC319625
0.8855	High Similarity	NPC147821
0.8855	High Similarity	NPC292056
0.8849	High Similarity	NPC469630
0.8849	High Similarity	NPC265154
0.8846	High Similarity	NPC194519
0.8841	High Similarity	NPC87725
0.8841	High Similarity	NPC263261
0.8841	High Similarity	NPC29599
0.8841	High Similarity	NPC471414
0.8841	High Similarity	NPC472711
0.8837	High Similarity	NPC473451
0.8837	High Similarity	NPC280704
0.8832	High Similarity	NPC236306
0.8832	High Similarity	NPC123526
0.8832	High Similarity	NPC193666
0.8832	High Similarity	NPC29868
0.8832	High Similarity	NPC260842
0.8832	High Similarity	NPC232164
0.8832	High Similarity	NPC212942
0.8832	High Similarity	NPC473739
0.8832	High Similarity	NPC88640
0.8832	High Similarity	NPC79622
0.8819	High Similarity	NPC56214
0.8819	High Similarity	NPC227217
0.8819	High Similarity	NPC242885
0.8819	High Similarity	NPC232316
0.8819	High Similarity	NPC95614
0.8819	High Similarity	NPC117780
0.8819	High Similarity	NPC165133
0.8815	High Similarity	NPC160697
0.8815	High Similarity	NPC478085
0.8815	High Similarity	NPC125649
0.8815	High Similarity	NPC209199
0.8806	High Similarity	NPC321502
0.8806	High Similarity	NPC201587
0.8806	High Similarity	NPC230219
0.8806	High Similarity	NPC253105
0.8797	High Similarity	NPC181079
0.8797	High Similarity	NPC275950
0.8797	High Similarity	NPC173308
0.8794	High Similarity	NPC260397
0.8788	High Similarity	NPC72529
0.8788	High Similarity	NPC472968
0.8786	High Similarity	NPC470097
0.8786	High Similarity	NPC185388
0.8786	High Similarity	NPC93323
0.8786	High Similarity	NPC45257
0.8786	High Similarity	NPC114119
0.8786	High Similarity	NPC84684
0.8786	High Similarity	NPC12641
0.8786	High Similarity	NPC208994
0.8786	High Similarity	NPC280092
0.8786	High Similarity	NPC473108
0.8786	High Similarity	NPC238216
0.8786	High Similarity	NPC471415
0.8777	High Similarity	NPC131971
0.8777	High Similarity	NPC107161
0.8777	High Similarity	NPC476356
0.8777	High Similarity	NPC253878
0.8777	High Similarity	NPC191231
0.8769	High Similarity	NPC121783
0.8769	High Similarity	NPC94276
0.8769	High Similarity	NPC109822
0.8769	High Similarity	NPC34902
0.8769	High Similarity	NPC131747
0.8769	High Similarity	NPC18449

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471942 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	257
0.1-0.2	843
0.2-0.3	1368
0.3-0.4	2558
0.4-0.5	2077
0.5-0.6	1096
0.6-0.7	739
0.7-0.8	204
0.8-0.85	16
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8806	High Similarity	NPD3619	Clinical (unspecified phase)
0.8806	High Similarity	NPD3620	Phase 2
0.8722	High Similarity	NPD3027	Phase 3
0.8344	Intermediate Similarity	NPD6234	Discontinued
0.8268	Intermediate Similarity	NPD5283	Phase 1
0.8261	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD1613	Approved
0.8258	Intermediate Similarity	NPD3705	Approved
0.8162	Intermediate Similarity	NPD2861	Phase 2
0.8133	Intermediate Similarity	NPD37	Approved
0.811	Intermediate Similarity	NPD228	Approved
0.8102	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD4965	Approved
0.8092	Intermediate Similarity	NPD4966	Approved
0.8092	Intermediate Similarity	NPD4967	Phase 2
0.8071	Intermediate Similarity	NPD5735	Approved
0.8056	Intermediate Similarity	NPD6674	Discontinued
0.8029	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4060	Phase 1
0.7975	Intermediate Similarity	NPD7228	Approved
0.7953	Intermediate Similarity	NPD3021	Approved
0.7953	Intermediate Similarity	NPD3022	Approved
0.7943	Intermediate Similarity	NPD3657	Discovery
0.7931	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7883	Intermediate Similarity	NPD3094	Phase 2
0.7868	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7868	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7868	Intermediate Similarity	NPD5327	Phase 3
0.7857	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD3092	Approved
0.7842	Intermediate Similarity	NPD4908	Phase 1
0.7793	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD4140	Approved
0.7718	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7698	Intermediate Similarity	NPD4624	Approved
0.7687	Intermediate Similarity	NPD3091	Approved
0.7671	Intermediate Similarity	NPD5763	Approved
0.7671	Intermediate Similarity	NPD5762	Approved
0.7667	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD4625	Phase 3
0.7639	Intermediate Similarity	NPD6353	Approved
0.7635	Intermediate Similarity	NPD6331	Phase 2
0.763	Intermediate Similarity	NPD1357	Approved
0.7625	Intermediate Similarity	NPD2489	Approved
0.7625	Intermediate Similarity	NPD27	Approved
0.7622	Intermediate Similarity	NPD1558	Phase 1
0.7619	Intermediate Similarity	NPD7037	Approved
0.7616	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD3051	Approved
0.7591	Intermediate Similarity	NPD1610	Phase 2
0.759	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD5125	Phase 3
0.7574	Intermediate Similarity	NPD5126	Approved
0.7568	Intermediate Similarity	NPD4236	Phase 3
0.7568	Intermediate Similarity	NPD4237	Approved
0.7562	Intermediate Similarity	NPD2969	Approved
0.7562	Intermediate Similarity	NPD2970	Approved
0.7554	Intermediate Similarity	NPD6696	Suspended
0.7551	Intermediate Similarity	NPD7266	Discontinued
0.7548	Intermediate Similarity	NPD1934	Approved
0.7547	Intermediate Similarity	NPD7199	Phase 2
0.7534	Intermediate Similarity	NPD5588	Approved
0.7517	Intermediate Similarity	NPD4110	Phase 3
0.7517	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD5109	Approved
0.7483	Intermediate Similarity	NPD5111	Phase 2
0.7483	Intermediate Similarity	NPD5110	Phase 2
0.7482	Intermediate Similarity	NPD2983	Phase 2
0.7482	Intermediate Similarity	NPD2982	Phase 2
0.747	Intermediate Similarity	NPD7312	Approved
0.747	Intermediate Similarity	NPD7310	Approved
0.747	Intermediate Similarity	NPD4578	Approved
0.747	Intermediate Similarity	NPD7313	Approved
0.747	Intermediate Similarity	NPD4577	Approved
0.747	Intermediate Similarity	NPD7311	Approved
0.7468	Intermediate Similarity	NPD7833	Phase 2
0.7468	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD7831	Phase 2
0.7467	Intermediate Similarity	NPD5241	Discontinued
0.7466	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD4538	Approved
0.7466	Intermediate Similarity	NPD4536	Approved
0.7463	Intermediate Similarity	NPD7157	Approved
0.7462	Intermediate Similarity	NPD2684	Approved
0.7455	Intermediate Similarity	NPD7240	Approved
0.7453	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD3060	Approved
0.7447	Intermediate Similarity	NPD6584	Phase 3
0.7445	Intermediate Similarity	NPD3095	Discontinued
0.744	Intermediate Similarity	NPD4663	Approved
0.7438	Intermediate Similarity	NPD8127	Discontinued
0.7429	Intermediate Similarity	NPD8651	Approved
0.7425	Intermediate Similarity	NPD7309	Approved
0.7425	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD5058	Phase 3
0.7413	Intermediate Similarity	NPD7095	Approved
0.741	Intermediate Similarity	NPD2981	Phase 2
0.74	Intermediate Similarity	NPD8166	Discontinued
0.7397	Intermediate Similarity	NPD4097	Suspended
0.7396	Intermediate Similarity	NPD7906	Approved
0.7394	Intermediate Similarity	NPD5736	Approved
0.7394	Intermediate Similarity	NPD3018	Phase 2
0.7391	Intermediate Similarity	NPD6232	Discontinued
0.7389	Intermediate Similarity	NPD2978	Approved
0.7389	Intermediate Similarity	NPD2977	Approved
0.7378	Intermediate Similarity	NPD5844	Phase 1
0.7368	Intermediate Similarity	NPD7843	Approved
0.7362	Intermediate Similarity	NPD7473	Discontinued
0.7361	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD4749	Approved
0.7353	Intermediate Similarity	NPD5536	Phase 2
0.7351	Intermediate Similarity	NPD2677	Approved
0.7329	Intermediate Similarity	NPD6355	Discontinued
0.7324	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD4626	Approved
0.7319	Intermediate Similarity	NPD5846	Approved
0.7319	Intermediate Similarity	NPD6516	Phase 2
0.7315	Intermediate Similarity	NPD1375	Discontinued
0.7305	Intermediate Similarity	NPD1283	Approved
0.7301	Intermediate Similarity	NPD6166	Phase 2
0.7301	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7299	Intermediate Similarity	NPD1548	Phase 1
0.7297	Intermediate Similarity	NPD5960	Phase 3
0.7296	Intermediate Similarity	NPD3882	Suspended
0.7296	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD4628	Phase 3
0.7285	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD2801	Approved
0.726	Intermediate Similarity	NPD2238	Phase 2
0.726	Intermediate Similarity	NPD2979	Phase 3
0.726	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD7041	Phase 2
0.7255	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7251	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD2161	Phase 2
0.7248	Intermediate Similarity	NPD2438	Suspended
0.7246	Intermediate Similarity	NPD5691	Approved
0.7246	Intermediate Similarity	NPD1651	Approved
0.7244	Intermediate Similarity	NPD3020	Approved
0.7244	Intermediate Similarity	NPD4005	Discontinued
0.7241	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6798	Discontinued
0.7237	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD6190	Approved
0.7234	Intermediate Similarity	NPD6582	Phase 2
0.7234	Intermediate Similarity	NPD6583	Phase 3
0.7233	Intermediate Similarity	NPD2563	Approved
0.7233	Intermediate Similarity	NPD2560	Approved
0.7219	Intermediate Similarity	NPD5177	Phase 3
0.7212	Intermediate Similarity	NPD3818	Discontinued
0.7208	Intermediate Similarity	NPD4123	Phase 3
0.7208	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD6671	Approved
0.7197	Intermediate Similarity	NPD7028	Phase 2
0.7194	Intermediate Similarity	NPD4059	Approved
0.7194	Intermediate Similarity	NPD3019	Approved
0.7192	Intermediate Similarity	NPD6663	Approved
0.7192	Intermediate Similarity	NPD6233	Phase 2
0.7192	Intermediate Similarity	NPD2674	Phase 3
0.7181	Intermediate Similarity	NPD4108	Discontinued
0.7181	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1653	Approved
0.7176	Intermediate Similarity	NPD968	Approved
0.717	Intermediate Similarity	NPD5929	Approved
0.717	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD2233	Approved
0.7163	Intermediate Similarity	NPD1840	Phase 2
0.7163	Intermediate Similarity	NPD2232	Approved
0.7163	Intermediate Similarity	NPD2230	Approved
0.7162	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD6273	Approved
0.716	Intermediate Similarity	NPD5494	Approved
0.7143	Intermediate Similarity	NPD5451	Approved
0.7133	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD3764	Approved
0.7123	Intermediate Similarity	NPD3144	Approved
0.7123	Intermediate Similarity	NPD3145	Approved
0.7119	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD7097	Phase 1
0.7113	Intermediate Similarity	NPD1669	Approved
0.7111	Intermediate Similarity	NPD5535	Approved
0.7111	Intermediate Similarity	NPD7635	Approved
0.711	Intermediate Similarity	NPD2488	Approved
0.711	Intermediate Similarity	NPD2490	Approved
0.7105	Intermediate Similarity	NPD4162	Approved
0.7103	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD1091	Approved
0.7092	Intermediate Similarity	NPD1281	Approved
0.7091	Intermediate Similarity	NPD4481	Phase 3
0.7075	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD8032	Phase 2
0.7073	Intermediate Similarity	NPD6071	Discontinued
0.7071	Intermediate Similarity	NPD2932	Approved
0.7063	Intermediate Similarity	NPD5772	Approved

Structure

NPC471942 OpenBabel07101719512D 25 28 0 0 1 0 0 0 0 0999 V2000 -3.3923 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -2.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3412 -1.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -0.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3193 -1.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -5.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7013 0.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -4.5827 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 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 12 13 1 0 0 0 0 14 5 1 6 0 0 0 14 15 1 0 0 0 0 15 6 1 6 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 11 1 1 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3309441
ZINC

Physicochemical Properties

Molecular Weight:	342.15
ALogP:	-1.1869
MLogP:	3.11
XLogP:	2.242
# Rotatable Bonds:	7
Polar Surface Area:	68.15
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	25

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