NPASS Natural Product

Natural Product: NPC183709

Natural Product ID:	NPC183709
Common Name:	1-(4-Hydroxy-Benzyl)-4,8-Dimethoxy-Phenanthrene-2,7-Diol
IUPAC Name:	1-[(4-hydroxyphenyl)methyl]-4,8-dimethoxyphenanthrene-2,7-diol
Synonyms:
Molecular Formula:	C23H20O5
Standard InCHIKey:	FTRCSQQUXKTUOD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C23H20O5/c1-27-21-12-20(26)18(11-13-3-5-14(24)6-4-13)16-7-8-17-15(22(16)21)9-10-19(25)23(17)28-2/h3-10,12,24-26H,11H2,1-2H3
Canonical SMILES:	COc1cc(O)c(c2c1c1ccc(c(c1cc2)OC)O)Cc1ccc(cc1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10780	Bletilla striata	Species	Orchidaceae	Eukaryota	TCM_Taiwan*
NPO11479	Sargassum siliquastrum	Species	Sargassaceae	Eukaryota	UNPD*
NPO10780	Bletilla striata	Species	Orchidaceae	Eukaryota	PMID[15686910]
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	UNPD*
NPO15591	Tolpis webbii	Species	Asteraceae	Eukaryota	UNPD*
NPO8787	Ariocarpus scapharostrus	Species	Cactaceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2698	Individual Protein	Beta tubulin	Leishmania donovani	IC50	=	30000	nM	15686910

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 NPC183709 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	345
0.1-0.2	1381
0.2-0.3	2827
0.3-0.4	7663
0.4-0.5	5459
0.5-0.6	2509
0.6-0.7	4937
0.7-0.8	4749
0.8-0.85	637
0.85-0.9	280
0.9-0.95	71
0.95-1	31

Similarity Score	Similarity Level	Natural Product ID
0.9776	High Similarity	NPC220344
0.9776	High Similarity	NPC275061
0.9776	High Similarity	NPC243996
0.9776	High Similarity	NPC132804
0.9704	High Similarity	NPC308768
0.9704	High Similarity	NPC12668
0.9701	High Similarity	NPC22902
0.9701	High Similarity	NPC242715
0.9701	High Similarity	NPC56329
0.9701	High Similarity	NPC200935
0.9701	High Similarity	NPC266453
0.9701	High Similarity	NPC230919
0.9632	High Similarity	NPC472089
0.963	High Similarity	NPC105847
0.963	High Similarity	NPC243759
0.963	High Similarity	NPC218131
0.9627	High Similarity	NPC30632
0.9568	High Similarity	NPC126291
0.9562	High Similarity	NPC175838
0.9562	High Similarity	NPC472087
0.9562	High Similarity	NPC472088
0.9556	High Similarity	NPC151656
0.9556	High Similarity	NPC266006
0.9552	High Similarity	NPC69029
0.9552	High Similarity	NPC200557
0.9552	High Similarity	NPC158142
0.9552	High Similarity	NPC108198
0.9552	High Similarity	NPC294884
0.9552	High Similarity	NPC10314
0.9552	High Similarity	NPC241241
0.95	High Similarity	NPC262297
0.9481	High Similarity	NPC143139
0.9481	High Similarity	NPC202846
0.9478	High Similarity	NPC125649
0.9416	High Similarity	NPC73505
0.9416	High Similarity	NPC472090
0.9416	High Similarity	NPC472091
0.9416	High Similarity	NPC165026
0.9416	High Similarity	NPC295719
0.9416	High Similarity	NPC34431
0.9416	High Similarity	NPC472092
0.9407	High Similarity	NPC313081
0.9343	High Similarity	NPC29868
0.9343	High Similarity	NPC55947
0.9343	High Similarity	NPC212942
0.9343	High Similarity	NPC79622
0.9333	High Similarity	NPC160697
0.9328	High Similarity	NPC228843
0.927	High Similarity	NPC6262
0.927	High Similarity	NPC73535
0.927	High Similarity	NPC25111
0.927	High Similarity	NPC272157
0.927	High Similarity	NPC90615
0.927	High Similarity	NPC201145
0.9265	High Similarity	NPC37410
0.9254	High Similarity	NPC282508
0.9254	High Similarity	NPC149337
0.9254	High Similarity	NPC471983
0.9203	High Similarity	NPC184613
0.9197	High Similarity	NPC206525
0.9197	High Similarity	NPC133463
0.9197	High Similarity	NPC205442
0.9197	High Similarity	NPC476639
0.9197	High Similarity	NPC114155
0.9197	High Similarity	NPC170328
0.9197	High Similarity	NPC472648
0.9197	High Similarity	NPC191462
0.9197	High Similarity	NPC472649
0.9197	High Similarity	NPC472647
0.9197	High Similarity	NPC300846
0.9191	High Similarity	NPC209199
0.9185	High Similarity	NPC14224
0.9185	High Similarity	NPC161958
0.9185	High Similarity	NPC303144
0.9179	High Similarity	NPC126836
0.9179	High Similarity	NPC254000
0.9143	High Similarity	NPC277784
0.913	High Similarity	NPC71465
0.913	High Similarity	NPC472646
0.9124	High Similarity	NPC261873
0.9124	High Similarity	NPC258780
0.9124	High Similarity	NPC111655
0.9124	High Similarity	NPC283009
0.9118	High Similarity	NPC32778
0.9111	High Similarity	NPC15543
0.9065	High Similarity	NPC114171
0.9065	High Similarity	NPC6300
0.9065	High Similarity	NPC230124
0.9051	High Similarity	NPC141023
0.9051	High Similarity	NPC66840
0.9051	High Similarity	NPC103967
0.9051	High Similarity	NPC256307
0.903	High Similarity	NPC28765
0.903	High Similarity	NPC154866
0.903	High Similarity	NPC215300
0.9021	High Similarity	NPC233980
0.9014	High Similarity	NPC469795
0.9007	High Similarity	NPC470917
0.9	High Similarity	NPC22317
0.9	High Similarity	NPC273623
0.9	High Similarity	NPC61783
0.9	High Similarity	NPC20520
0.8986	High Similarity	NPC256262
0.8963	High Similarity	NPC471518
0.8963	High Similarity	NPC471519
0.8958	High Similarity	NPC474397
0.8955	High Similarity	NPC293054
0.8955	High Similarity	NPC169474
0.8955	High Similarity	NPC82679
0.8955	High Similarity	NPC266555
0.8955	High Similarity	NPC471986
0.8955	High Similarity	NPC246620
0.8955	High Similarity	NPC124452
0.8955	High Similarity	NPC324112
0.8955	High Similarity	NPC236760
0.8955	High Similarity	NPC252131
0.8955	High Similarity	NPC159968
0.8955	High Similarity	NPC236791
0.8955	High Similarity	NPC282000
0.8955	High Similarity	NPC74817
0.8955	High Similarity	NPC53781
0.8944	High Similarity	NPC469630
0.8936	High Similarity	NPC265075
0.8913	High Similarity	NPC276026
0.8913	High Similarity	NPC188378
0.8913	High Similarity	NPC289258
0.8913	High Similarity	NPC7515
0.8913	High Similarity	NPC555
0.8913	High Similarity	NPC469659
0.8913	High Similarity	NPC206737
0.8913	High Similarity	NPC56764
0.8912	High Similarity	NPC476391
0.8905	High Similarity	NPC131128
0.8905	High Similarity	NPC73656
0.8905	High Similarity	NPC189482
0.8905	High Similarity	NPC474134
0.8905	High Similarity	NPC218884
0.8889	High Similarity	NPC23012
0.8889	High Similarity	NPC38017
0.8889	High Similarity	NPC274454
0.8889	High Similarity	NPC215678
0.8881	High Similarity	NPC170485
0.8881	High Similarity	NPC223953
0.8881	High Similarity	NPC214406
0.8881	High Similarity	NPC44748
0.8881	High Similarity	NPC28730
0.8881	High Similarity	NPC473108
0.8881	High Similarity	NPC78974
0.8881	High Similarity	NPC18924
0.8881	High Similarity	NPC223136
0.8881	High Similarity	NPC103823
0.8873	High Similarity	NPC191231
0.8857	High Similarity	NPC35550
0.8849	High Similarity	NPC240279
0.8849	High Similarity	NPC214853
0.8849	High Similarity	NPC55239
0.8849	High Similarity	NPC180602
0.8836	High Similarity	NPC321657
0.8836	High Similarity	NPC318373
0.8836	High Similarity	NPC211561
0.8836	High Similarity	NPC476969
0.8832	High Similarity	NPC473309
0.8832	High Similarity	NPC471517
0.8828	High Similarity	NPC153182
0.8828	High Similarity	NPC174251
0.8815	High Similarity	NPC127587
0.8815	High Similarity	NPC21563
0.8811	High Similarity	NPC173203
0.8811	High Similarity	NPC163508
0.8806	High Similarity	NPC57490
0.8806	High Similarity	NPC475169
0.8806	High Similarity	NPC116907
0.8806	High Similarity	NPC105925
0.8806	High Similarity	NPC472093
0.8806	High Similarity	NPC221077
0.8806	High Similarity	NPC298757
0.8806	High Similarity	NPC208950
0.8806	High Similarity	NPC117214
0.8806	High Similarity	NPC193544
0.8806	High Similarity	NPC299584
0.8806	High Similarity	NPC82483
0.8806	High Similarity	NPC251855
0.8806	High Similarity	NPC234400
0.8806	High Similarity	NPC113495
0.8806	High Similarity	NPC203133
0.8806	High Similarity	NPC60885
0.8806	High Similarity	NPC17943
0.8806	High Similarity	NPC265483
0.8806	High Similarity	NPC233410
0.8806	High Similarity	NPC105031
0.8803	High Similarity	NPC71046
0.8794	High Similarity	NPC32630
0.8794	High Similarity	NPC260741
0.8794	High Similarity	NPC70682
0.8786	High Similarity	NPC133025
0.8777	High Similarity	NPC311256
0.8776	High Similarity	NPC477612
0.8768	High Similarity	NPC6451
0.8767	High Similarity	NPC329836
0.8759	High Similarity	NPC299221

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC183709 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	351
0.1-0.2	997
0.2-0.3	1435
0.3-0.4	2857
0.4-0.5	1777
0.5-0.6	975
0.6-0.7	623
0.7-0.8	136
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8551	High Similarity	NPD3027	Phase 3
0.8417	Intermediate Similarity	NPD4625	Phase 3
0.8357	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8345	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8273	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD1613	Approved
0.8214	Intermediate Similarity	NPD4908	Phase 1
0.8165	Intermediate Similarity	NPD6232	Discontinued
0.8012	Intermediate Similarity	NPD7473	Discontinued
0.7914	Intermediate Similarity	NPD5844	Phase 1
0.7887	Intermediate Similarity	NPD3018	Phase 2
0.7862	Intermediate Similarity	NPD3620	Phase 2
0.7862	Intermediate Similarity	NPD6234	Discontinued
0.7862	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD6674	Discontinued
0.7771	Intermediate Similarity	NPD37	Approved
0.773	Intermediate Similarity	NPD2982	Phase 2
0.773	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD2983	Phase 2
0.773	Intermediate Similarity	NPD4749	Approved
0.7714	Intermediate Similarity	NPD1610	Phase 2
0.7704	Intermediate Similarity	NPD5283	Phase 1
0.7692	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD228	Approved
0.7682	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD2981	Phase 2
0.7654	Intermediate Similarity	NPD6959	Discontinued
0.7636	Intermediate Similarity	NPD7228	Approved
0.7633	Intermediate Similarity	NPD8054	Approved
0.7633	Intermediate Similarity	NPD8053	Approved
0.7625	Intermediate Similarity	NPD4967	Phase 2
0.7625	Intermediate Similarity	NPD4965	Approved
0.7625	Intermediate Similarity	NPD4966	Approved
0.7619	Intermediate Similarity	NPD4060	Phase 1
0.761	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7603	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD1548	Phase 1
0.7547	Intermediate Similarity	NPD1934	Approved
0.7546	Intermediate Similarity	NPD7199	Phase 2
0.7517	Intermediate Similarity	NPD4097	Suspended
0.7516	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD6166	Phase 2
0.7515	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD2801	Approved
0.7483	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD4626	Approved
0.7436	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD3021	Approved
0.7407	Intermediate Similarity	NPD3022	Approved
0.7407	Intermediate Similarity	NPD7768	Phase 2
0.7391	Intermediate Similarity	NPD1465	Phase 2
0.7388	Intermediate Similarity	NPD2342	Discontinued
0.7372	Intermediate Similarity	NPD7390	Discontinued
0.7358	Intermediate Similarity	NPD4005	Discontinued
0.732	Intermediate Similarity	NPD3540	Phase 1
0.7301	Intermediate Similarity	NPD3882	Suspended
0.729	Intermediate Similarity	NPD7003	Approved
0.7279	Intermediate Similarity	NPD4750	Phase 3
0.7279	Intermediate Similarity	NPD2861	Phase 2
0.7278	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD1511	Approved
0.7261	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD7041	Phase 2
0.7256	Intermediate Similarity	NPD4055	Discovery
0.7255	Intermediate Similarity	NPD5405	Approved
0.7255	Intermediate Similarity	NPD3539	Phase 1
0.7255	Intermediate Similarity	NPD6099	Approved
0.7255	Intermediate Similarity	NPD6100	Approved
0.7255	Intermediate Similarity	NPD5404	Approved
0.7255	Intermediate Similarity	NPD5406	Approved
0.7255	Intermediate Similarity	NPD5408	Approved
0.7254	Intermediate Similarity	NPD1651	Approved
0.7222	Intermediate Similarity	NPD3705	Approved
0.7219	Intermediate Similarity	NPD8099	Discontinued
0.7219	Intermediate Similarity	NPD8251	Approved
0.7219	Intermediate Similarity	NPD8252	Approved
0.7215	Intermediate Similarity	NPD7447	Phase 1
0.7215	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD4380	Phase 2
0.7194	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD8651	Approved
0.7192	Intermediate Similarity	NPD1283	Approved
0.7192	Intermediate Similarity	NPD6696	Suspended
0.7188	Intermediate Similarity	NPD1653	Approved
0.7179	Intermediate Similarity	NPD3750	Approved
0.7176	Intermediate Similarity	NPD8156	Discontinued
0.717	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD1512	Approved
0.7152	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7213	Phase 3
0.7152	Intermediate Similarity	NPD1558	Phase 1
0.7152	Intermediate Similarity	NPD7212	Phase 2
0.7151	Intermediate Similarity	NPD7240	Approved
0.7135	Intermediate Similarity	NPD7074	Phase 3
0.7134	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD5691	Approved
0.7126	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD7635	Approved
0.7107	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD3657	Discovery
0.7105	Intermediate Similarity	NPD5735	Approved
0.7101	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD4624	Approved
0.7089	Intermediate Similarity	NPD7124	Phase 2
0.7083	Intermediate Similarity	NPD7229	Phase 3
0.7076	Intermediate Similarity	NPD7054	Approved
0.7073	Intermediate Similarity	NPD7819	Suspended
0.7073	Intermediate Similarity	NPD8455	Phase 2
0.707	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD5494	Approved
0.7059	Intermediate Similarity	NPD1607	Approved
0.7052	Intermediate Similarity	NPD6559	Discontinued
0.7051	Intermediate Similarity	NPD7037	Approved
0.7044	Intermediate Similarity	NPD4357	Discontinued
0.7037	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7472	Approved
0.703	Intermediate Similarity	NPD3817	Phase 2
0.7027	Intermediate Similarity	NPD3094	Phase 2
0.702	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD5110	Phase 2
0.702	Intermediate Similarity	NPD5109	Approved
0.702	Intermediate Similarity	NPD5111	Phase 2
0.7018	Intermediate Similarity	NPD3818	Discontinued
0.7015	Intermediate Similarity	NPD846	Approved
0.7015	Intermediate Similarity	NPD940	Approved
0.7011	Intermediate Similarity	NPD7549	Discontinued
0.7007	Intermediate Similarity	NPD1669	Approved
0.7006	Intermediate Similarity	NPD7906	Approved
0.7	Intermediate Similarity	NPD2533	Approved
0.7	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2534	Approved
0.7	Intermediate Similarity	NPD2489	Approved
0.7	Intermediate Similarity	NPD2532	Approved
0.7	Intermediate Similarity	NPD27	Approved
0.6993	Remote Similarity	NPD5124	Phase 1
0.6993	Remote Similarity	NPD5536	Phase 2
0.6993	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD4581	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD6788	Approved
0.6987	Remote Similarity	NPD5762	Approved
0.6987	Remote Similarity	NPD5763	Approved
0.6987	Remote Similarity	NPD7266	Discontinued
0.6986	Remote Similarity	NPD3092	Approved
0.6986	Remote Similarity	NPD422	Phase 1
0.6986	Remote Similarity	NPD1611	Approved
0.6986	Remote Similarity	NPD1281	Approved
0.6982	Remote Similarity	NPD3787	Discontinued
0.6982	Remote Similarity	NPD3051	Approved
0.698	Remote Similarity	NPD6584	Phase 3
0.6971	Remote Similarity	NPD4578	Approved
0.6971	Remote Similarity	NPD4577	Approved
0.6968	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD1510	Phase 2
0.6966	Remote Similarity	NPD2286	Discontinued
0.6962	Remote Similarity	NPD3892	Phase 2
0.6962	Remote Similarity	NPD8166	Discontinued
0.6954	Remote Similarity	NPD7095	Approved
0.6951	Remote Similarity	NPD7411	Suspended
0.6951	Remote Similarity	NPD5090	Approved
0.6951	Remote Similarity	NPD5089	Approved
0.6949	Remote Similarity	NPD4663	Approved
0.6946	Remote Similarity	NPD7831	Phase 2
0.6946	Remote Similarity	NPD7833	Phase 2
0.6946	Remote Similarity	NPD7832	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD7075	Discontinued
0.6946	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD3749	Approved
0.6943	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD2970	Approved
0.6941	Remote Similarity	NPD2969	Approved
0.694	Remote Similarity	NPD1242	Phase 1
0.6933	Remote Similarity	NPD7261	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD1240	Approved
0.6923	Remote Similarity	NPD2438	Suspended
0.6923	Remote Similarity	NPD2935	Discontinued
0.6918	Remote Similarity	NPD5241	Discontinued
0.6908	Remote Similarity	NPD6798	Discontinued
0.6906	Remote Similarity	NPD5451	Approved
0.6903	Remote Similarity	NPD6111	Discontinued
0.6903	Remote Similarity	NPD4538	Approved
0.6903	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD4536	Approved
0.6899	Remote Similarity	NPD5177	Phase 3
0.6899	Remote Similarity	NPD3060	Approved
0.6897	Remote Similarity	NPD6797	Phase 2
0.6892	Remote Similarity	NPD5327	Phase 3
0.689	Remote Similarity	NPD4678	Approved

Structure

CID183709 OpenBabel06191715562D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.8660 2.5000 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 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 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 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 -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 2.5981 -0.5000 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 3.4641 -0.0000 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 -0.8660 -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 -0.8660 -1.5000 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 -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 0.0000 1.0000 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 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 2.5981 1.5000 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 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 13 2 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44392553
ChEMBL	CHEMBL181441
ZINC

Physicochemical Properties

Molecular Weight:	376.13
ALogP:	-1.0283
MLogP:	3.44
XLogP:	3.827
# Rotatable Bonds:	9
Polar Surface Area:	79.15
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	28

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