NPASS Natural Product

Natural Product: NPC224157

Natural Product ID:	NPC224157
Common Name:	2,4,5-Trimethoxy-3'-Hydroxy-Dalbergiquinol
IUPAC Name:	3-[(1R)-1-(2,4,5-trimethoxyphenyl)prop-2-enyl]phenol
Synonyms:
Molecular Formula:	C18H20O4
Standard InCHIKey:	JLUJZVADYBGFMC-CQSZACIVSA-N
Standard InCHI:	InChI=1S/C18H20O4/c1-5-14(12-7-6-8-13(19)9-12)15-10-17(21-3)18(22-4)11-16(15)20-2/h5-11,14,19H,1H2,2-4H3/t14-/m1/s1
Canonical SMILES:	C=C[C@@H](c1cc(OC)c(cc1OC)OC)c1cccc(c1)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
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	heartwood			PMID[23743282]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	70300	nM	9249968

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 NPC224157 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	276
0.1-0.2	1205
0.2-0.3	2601
0.3-0.4	7710
0.4-0.5	5555
0.5-0.6	2425
0.6-0.7	4588
0.7-0.8	4952
0.8-0.85	857
0.85-0.9	488
0.9-0.95	215
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC192687
0.9919	High Similarity	NPC190144
0.984	High Similarity	NPC6451
0.976	High Similarity	NPC12275
0.976	High Similarity	NPC232275
0.976	High Similarity	NPC45715
0.976	High Similarity	NPC474356
0.968	High Similarity	NPC51840
0.968	High Similarity	NPC299221
0.968	High Similarity	NPC234488
0.968	High Similarity	NPC311680
0.96	High Similarity	NPC10225
0.96	High Similarity	NPC58164
0.9593	High Similarity	NPC105925
0.9535	High Similarity	NPC173660
0.952	High Similarity	NPC266691
0.9516	High Similarity	NPC223953
0.9457	High Similarity	NPC111655
0.9457	High Similarity	NPC195022
0.944	High Similarity	NPC236791
0.944	High Similarity	NPC324112
0.944	High Similarity	NPC169474
0.944	High Similarity	NPC246620
0.944	High Similarity	NPC159968
0.944	High Similarity	NPC282000
0.944	High Similarity	NPC293054
0.944	High Similarity	NPC124452
0.944	High Similarity	NPC82679
0.944	High Similarity	NPC74817
0.944	High Similarity	NPC127587
0.9431	High Similarity	NPC233526
0.9431	High Similarity	NPC282496
0.9389	High Similarity	NPC127218
0.9389	High Similarity	NPC245207
0.9389	High Similarity	NPC471388
0.9389	High Similarity	NPC25966
0.9389	High Similarity	NPC319647
0.9385	High Similarity	NPC205442
0.9385	High Similarity	NPC197166
0.937	High Similarity	NPC126836
0.9365	High Similarity	NPC154866
0.936	High Similarity	NPC76451
0.936	High Similarity	NPC78974
0.936	High Similarity	NPC214406
0.936	High Similarity	NPC103823
0.936	High Similarity	NPC44748
0.936	High Similarity	NPC223136
0.936	High Similarity	NPC18924
0.936	High Similarity	NPC28730
0.9318	High Similarity	NPC27495
0.9318	High Similarity	NPC284464
0.9318	High Similarity	NPC160283
0.9318	High Similarity	NPC254759
0.9313	High Similarity	NPC6262
0.9313	High Similarity	NPC73535
0.9313	High Similarity	NPC201145
0.9313	High Similarity	NPC25111
0.9313	High Similarity	NPC90615
0.9313	High Similarity	NPC272157
0.9313	High Similarity	NPC276490
0.9297	High Similarity	NPC474017
0.9286	High Similarity	NPC202904
0.9286	High Similarity	NPC189248
0.9286	High Similarity	NPC266555
0.9286	High Similarity	NPC242032
0.928	High Similarity	NPC57490
0.928	High Similarity	NPC60885
0.928	High Similarity	NPC251855
0.928	High Similarity	NPC17943
0.928	High Similarity	NPC234400
0.928	High Similarity	NPC299584
0.928	High Similarity	NPC208950
0.928	High Similarity	NPC475169
0.928	High Similarity	NPC221077
0.928	High Similarity	NPC265483
0.928	High Similarity	NPC203133
0.928	High Similarity	NPC233410
0.928	High Similarity	NPC193544
0.928	High Similarity	NPC298757
0.928	High Similarity	NPC472093
0.928	High Similarity	NPC82483
0.928	High Similarity	NPC116907
0.928	High Similarity	NPC117214
0.9268	High Similarity	NPC75713
0.9268	High Similarity	NPC285289
0.9248	High Similarity	NPC471389
0.9242	High Similarity	NPC9068
0.9242	High Similarity	NPC292882
0.9242	High Similarity	NPC6369
0.9242	High Similarity	NPC79622
0.9242	High Similarity	NPC30951
0.9242	High Similarity	NPC29868
0.9242	High Similarity	NPC212942
0.9237	High Similarity	NPC476639
0.9237	High Similarity	NPC162659
0.9237	High Similarity	NPC265433
0.9237	High Similarity	NPC472336
0.9237	High Similarity	NPC248727
0.9237	High Similarity	NPC270456
0.9237	High Similarity	NPC114155
0.9237	High Similarity	NPC300846
0.9237	High Similarity	NPC472334
0.9231	High Similarity	NPC289258
0.9231	High Similarity	NPC555
0.9231	High Similarity	NPC7515
0.9231	High Similarity	NPC56764
0.9231	High Similarity	NPC276026
0.9231	High Similarity	NPC188378
0.9231	High Similarity	NPC206737
0.9231	High Similarity	NPC469659
0.9219	High Similarity	NPC214860
0.9213	High Similarity	NPC28765
0.9206	High Similarity	NPC112596
0.92	High Similarity	NPC183446
0.9187	High Similarity	NPC166759
0.9179	High Similarity	NPC107161
0.9173	High Similarity	NPC165026
0.9173	High Similarity	NPC34431
0.9173	High Similarity	NPC73505
0.9173	High Similarity	NPC259519
0.9173	High Similarity	NPC295719
0.9167	High Similarity	NPC176051
0.9167	High Similarity	NPC326797
0.9167	High Similarity	NPC102904
0.9167	High Similarity	NPC103976
0.9167	High Similarity	NPC107551
0.9167	High Similarity	NPC474282
0.916	High Similarity	NPC55239
0.916	High Similarity	NPC472337
0.916	High Similarity	NPC261873
0.916	High Similarity	NPC180602
0.916	High Similarity	NPC240279
0.916	High Similarity	NPC283009
0.916	High Similarity	NPC256262
0.916	High Similarity	NPC313081
0.916	High Similarity	NPC214853
0.9154	High Similarity	NPC32778
0.9154	High Similarity	NPC158331
0.9154	High Similarity	NPC269528
0.9141	High Similarity	NPC212015
0.9141	High Similarity	NPC170844
0.9141	High Similarity	NPC476968
0.9141	High Similarity	NPC469963
0.9141	High Similarity	NPC45824
0.9141	High Similarity	NPC469951
0.9134	High Similarity	NPC252131
0.9134	High Similarity	NPC236760
0.912	High Similarity	NPC197757
0.912	High Similarity	NPC228922
0.912	High Similarity	NPC136319
0.912	High Similarity	NPC95168
0.912	High Similarity	NPC121115
0.9113	High Similarity	NPC477886
0.9111	High Similarity	NPC477616
0.9111	High Similarity	NPC474808
0.9106	High Similarity	NPC474565
0.9104	High Similarity	NPC311530
0.9104	High Similarity	NPC247291
0.9098	High Similarity	NPC260741
0.9098	High Similarity	NPC70682
0.9098	High Similarity	NPC184613
0.9091	High Similarity	NPC143139
0.9091	High Similarity	NPC133025
0.9091	High Similarity	NPC202846
0.9084	High Similarity	NPC287745
0.9084	High Similarity	NPC103967
0.9084	High Similarity	NPC106215
0.9084	High Similarity	NPC209199
0.9084	High Similarity	NPC317380
0.9077	High Similarity	NPC127624
0.9077	High Similarity	NPC175067
0.9077	High Similarity	NPC86655
0.9077	High Similarity	NPC204215
0.9077	High Similarity	NPC102256
0.9077	High Similarity	NPC202762
0.907	High Similarity	NPC470624
0.907	High Similarity	NPC237169
0.9062	High Similarity	NPC63179
0.9062	High Similarity	NPC206615
0.9062	High Similarity	NPC98631
0.9062	High Similarity	NPC470213
0.9062	High Similarity	NPC186843
0.9055	High Similarity	NPC245060
0.9048	High Similarity	NPC206487
0.9048	High Similarity	NPC5796
0.9044	High Similarity	NPC280092
0.9044	High Similarity	NPC45257
0.9044	High Similarity	NPC93323
0.9044	High Similarity	NPC12641
0.904	High Similarity	NPC71579
0.904	High Similarity	NPC473411
0.904	High Similarity	NPC41562
0.904	High Similarity	NPC262253
0.904	High Similarity	NPC135414
0.904	High Similarity	NPC270326
0.9037	High Similarity	NPC175838
0.903	High Similarity	NPC184797
0.903	High Similarity	NPC309124
0.9024	High Similarity	NPC254625
0.9024	High Similarity	NPC475961

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC224157 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	270
0.1-0.2	930
0.2-0.3	1514
0.3-0.4	2725
0.4-0.5	1810
0.5-0.6	1009
0.6-0.7	706
0.7-0.8	178
0.8-0.85	12
0.85-0.9	6
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9141	High Similarity	NPD3027	Phase 3
0.8769	High Similarity	NPD1529	Clinical (unspecified phase)
0.8692	High Similarity	NPD1530	Clinical (unspecified phase)
0.8647	High Similarity	NPD1612	Clinical (unspecified phase)
0.8647	High Similarity	NPD1613	Approved
0.855	High Similarity	NPD3018	Phase 2
0.8537	High Similarity	NPD5283	Phase 1
0.8485	Intermediate Similarity	NPD4908	Phase 1
0.8385	Intermediate Similarity	NPD2983	Phase 2
0.8385	Intermediate Similarity	NPD2982	Phase 2
0.8372	Intermediate Similarity	NPD1610	Phase 2
0.8358	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8308	Intermediate Similarity	NPD2981	Phase 2
0.8271	Intermediate Similarity	NPD2861	Phase 2
0.8106	Intermediate Similarity	NPD4749	Approved
0.808	Intermediate Similarity	NPD228	Approved
0.8062	Intermediate Similarity	NPD1548	Phase 1
0.8054	Intermediate Similarity	NPD2801	Approved
0.8015	Intermediate Similarity	NPD4625	Phase 3
0.797	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7926	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.792	Intermediate Similarity	NPD3022	Approved
0.792	Intermediate Similarity	NPD3021	Approved
0.7887	Intermediate Similarity	NPD3540	Phase 1
0.7867	Intermediate Similarity	NPD37	Approved
0.7867	Intermediate Similarity	NPD1934	Approved
0.7836	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD6671	Approved
0.7826	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD3539	Phase 1
0.7793	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD4750	Phase 3
0.774	Intermediate Similarity	NPD7124	Phase 2
0.7727	Intermediate Similarity	NPD6234	Discontinued
0.7718	Intermediate Similarity	NPD1653	Approved
0.7714	Intermediate Similarity	NPD4060	Phase 1
0.7712	Intermediate Similarity	NPD4966	Approved
0.7712	Intermediate Similarity	NPD4967	Phase 2
0.7712	Intermediate Similarity	NPD4965	Approved
0.7703	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6232	Discontinued
0.7687	Intermediate Similarity	NPD3705	Approved
0.7662	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD7473	Discontinued
0.7642	Intermediate Similarity	NPD940	Approved
0.7642	Intermediate Similarity	NPD846	Approved
0.7597	Intermediate Similarity	NPD3882	Suspended
0.7589	Intermediate Similarity	NPD3620	Phase 2
0.7589	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD5536	Phase 2
0.7571	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD2935	Discontinued
0.7568	Intermediate Similarity	NPD4357	Discontinued
0.7568	Intermediate Similarity	NPD1511	Approved
0.7564	Intermediate Similarity	NPD5494	Approved
0.7562	Intermediate Similarity	NPD5844	Phase 1
0.7561	Intermediate Similarity	NPD1242	Phase 1
0.7556	Intermediate Similarity	NPD422	Phase 1
0.7552	Intermediate Similarity	NPD6111	Discontinued
0.755	Intermediate Similarity	NPD4005	Discontinued
0.7534	Intermediate Similarity	NPD5177	Phase 3
0.7516	Intermediate Similarity	NPD7199	Phase 2
0.75	Intermediate Similarity	NPD4675	Approved
0.75	Intermediate Similarity	NPD4678	Approved
0.7485	Intermediate Similarity	NPD7549	Discontinued
0.7484	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6166	Phase 2
0.7484	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD3020	Approved
0.7467	Intermediate Similarity	NPD1512	Approved
0.7465	Intermediate Similarity	NPD1240	Approved
0.7465	Intermediate Similarity	NPD1558	Phase 1
0.7465	Intermediate Similarity	NPD2238	Phase 2
0.7448	Intermediate Similarity	NPD6099	Approved
0.7448	Intermediate Similarity	NPD6100	Approved
0.7447	Intermediate Similarity	NPD5111	Phase 2
0.7447	Intermediate Similarity	NPD5109	Approved
0.7447	Intermediate Similarity	NPD5110	Phase 2
0.7436	Intermediate Similarity	NPD4055	Discovery
0.7432	Intermediate Similarity	NPD2219	Phase 1
0.7421	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD3817	Phase 2
0.7415	Intermediate Similarity	NPD3060	Approved
0.7415	Intermediate Similarity	NPD6674	Discontinued
0.7415	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7402	Intermediate Similarity	NPD968	Approved
0.74	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD6696	Suspended
0.7391	Intermediate Similarity	NPD7228	Approved
0.7379	Intermediate Similarity	NPD1510	Phase 2
0.7372	Intermediate Similarity	NPD2233	Approved
0.7372	Intermediate Similarity	NPD2230	Approved
0.7372	Intermediate Similarity	NPD2232	Approved
0.7365	Intermediate Similarity	NPD3892	Phase 2
0.7361	Intermediate Similarity	NPD1607	Approved
0.7347	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1357	Approved
0.7333	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD7635	Approved
0.7303	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD7074	Phase 3
0.7299	Intermediate Similarity	NPD1091	Approved
0.7293	Intermediate Similarity	NPD7157	Approved
0.7287	Intermediate Similarity	NPD2684	Approved
0.7285	Intermediate Similarity	NPD7447	Phase 1
0.7284	Intermediate Similarity	NPD3818	Discontinued
0.728	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD4626	Approved
0.7273	Intermediate Similarity	NPD4380	Phase 2
0.7266	Intermediate Similarity	NPD2922	Phase 1
0.7266	Intermediate Similarity	NPD8651	Approved
0.726	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD3750	Approved
0.7244	Intermediate Similarity	NPD1465	Phase 2
0.7241	Intermediate Similarity	NPD4097	Suspended
0.7239	Intermediate Similarity	NPD7054	Approved
0.7236	Intermediate Similarity	NPD2860	Approved
0.7236	Intermediate Similarity	NPD2859	Approved
0.7226	Intermediate Similarity	NPD5089	Approved
0.7226	Intermediate Similarity	NPD5090	Approved
0.7226	Intermediate Similarity	NPD3496	Discontinued
0.7219	Intermediate Similarity	NPD7213	Phase 3
0.7219	Intermediate Similarity	NPD7212	Phase 2
0.7208	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD7843	Approved
0.7195	Intermediate Similarity	NPD7472	Approved
0.7192	Intermediate Similarity	NPD6895	Approved
0.7192	Intermediate Similarity	NPD6896	Approved
0.7181	Intermediate Similarity	NPD4236	Phase 3
0.7181	Intermediate Similarity	NPD4237	Approved
0.7172	Intermediate Similarity	NPD6355	Discontinued
0.7172	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD5124	Phase 1
0.7171	Intermediate Similarity	NPD4123	Phase 3
0.7169	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD6584	Phase 3
0.7162	Intermediate Similarity	NPD1375	Discontinued
0.7162	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD7266	Discontinued
0.7154	Intermediate Similarity	NPD2933	Approved
0.7154	Intermediate Similarity	NPD2934	Approved
0.7153	Intermediate Similarity	NPD2674	Phase 3
0.7153	Intermediate Similarity	NPD2668	Approved
0.7153	Intermediate Similarity	NPD2667	Approved
0.7133	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6331	Phase 2
0.7133	Intermediate Similarity	NPD7095	Approved
0.7133	Intermediate Similarity	NPD4110	Phase 3
0.7124	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD1608	Approved
0.7114	Intermediate Similarity	NPD1549	Phase 2
0.7111	Intermediate Similarity	NPD7340	Approved
0.7103	Intermediate Similarity	NPD943	Approved
0.7099	Intermediate Similarity	NPD5451	Approved
0.7092	Intermediate Similarity	NPD2797	Approved
0.7089	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD2677	Approved
0.7083	Intermediate Similarity	NPD8053	Approved
0.7083	Intermediate Similarity	NPD8054	Approved
0.7083	Intermediate Similarity	NPD3144	Approved
0.7083	Intermediate Similarity	NPD3145	Approved
0.7077	Intermediate Similarity	NPD290	Approved
0.7075	Intermediate Similarity	NPD4536	Approved
0.7075	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD4538	Approved
0.7067	Intermediate Similarity	NPD1652	Phase 2
0.7066	Intermediate Similarity	NPD7808	Phase 3
0.7063	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD230	Phase 1
0.7055	Intermediate Similarity	NPD3657	Discovery
0.705	Intermediate Similarity	NPD1611	Approved
0.7048	Intermediate Similarity	NPD6797	Phase 2
0.7047	Intermediate Similarity	NPD5762	Approved
0.7047	Intermediate Similarity	NPD5763	Approved
0.7044	Intermediate Similarity	NPD6788	Approved
0.7042	Intermediate Similarity	NPD4624	Approved
0.704	Intermediate Similarity	NPD288	Approved
0.7037	Intermediate Similarity	NPD709	Approved
0.7034	Intermediate Similarity	NPD6233	Phase 2
0.7025	Intermediate Similarity	NPD7819	Suspended
0.7021	Intermediate Similarity	NPD1283	Approved
0.702	Intermediate Similarity	NPD7466	Approved
0.7015	Intermediate Similarity	NPD1398	Phase 1
0.7013	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7240	Approved
0.7006	Intermediate Similarity	NPD7251	Discontinued
0.7006	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7075	Discontinued
0.6994	Remote Similarity	NPD3926	Phase 2
0.6993	Remote Similarity	NPD6799	Approved
0.6993	Remote Similarity	NPD7040	Clinical (unspecified phase)

Structure

NPC224157 OpenBabel07101719152D 22 23 0 0 1 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 -0.0000 -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 -0.8660 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 5.1962 -1.0000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 2 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 0.8660 -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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 5 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	72734733
ChEMBL	CHEMBL2397758
ZINC

Physicochemical Properties

Molecular Weight:	300.14
ALogP:	0.0903
MLogP:	3
XLogP:	3.741
# Rotatable Bonds:	10
Polar Surface Area:	47.92
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	22

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