Tenllone I

Details

• Internal ID: 1bdbf77c-a89c-4bd5-ae10-59e88659772e
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: (2R)-9-hydroxy-2-(2-hydroxypropan-2-yl)-6-methyl-12-(3-methylbut-2-enyl)-3,8-dihydro-2H-[1,4]benzodioxino[7,8-c][2]benzoxepin-13-one
• SMILES (Canonical): CC1=CC2=C(C3=C1OCC4=C(C=CC(=C4C3=O)CC=C(C)C)O)OC(CO2)C(C)(C)O
• SMILES (Isomeric): CC1=CC2=C(C3=C1OCC4=C(C=CC(=C4C3=O)CC=C(C)C)O)O[C@H](CO2)C(C)(C)O
• InChI: InChI=1S/C25H28O6/c1-13(2)6-7-15-8-9-17(26)16-11-30-23-14(3)10-18-24(21(23)22(27)20(15)16)31-19(12-29-18)25(4,5)28/h6,8-10,19,26,28H,7,11-12H2,1-5H3/t19-/m1/s1
• InChI Key: REUMTLWYRYSHJD-LJQANCHMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₆
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.18858861 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 4.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.44%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.97%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	95.37%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.96%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.18%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.32%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.77%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.96%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.79%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.83%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.90%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.59%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.71%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.16%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.42%	81.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.80%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.78%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683441
• LOTUS: LTS0218527
• wikiData: Q105235112