5,8,9-trihydroxy-7-(3-methylbut-3-enyl)-3,4,5,7,8,9-hexahydro-1H-2-benzoxepin-6-one

Details

• Internal ID: 1b64d5f6-2bc9-4787-8486-28a04548b820
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 5,8,9-trihydroxy-7-(3-methylbut-3-enyl)-3,4,5,7,8,9-hexahydro-1H-2-benzoxepin-6-one
• InChI: InChI=1S/C15H22O5/c1-8(2)3-4-9-13(17)12-10(15(19)14(9)18)7-20-6-5-11(12)16/h9,11,14-16,18-19H,1,3-7H2,2H3
• InChI Key: CDEROYTUDZRONJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.60

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
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	88.39%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.23%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.85%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.71%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.20%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.20%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.14%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.70%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583237
• LOTUS: LTS0083115
• wikiData: Q75057422