9-Hydroxy-3-epi-perforenone A

Details

• Internal ID: d22c00ea-09d2-4b47-92da-74aa08768eea
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
• InChI: InChI=1S/C15H22O3/c1-8-5-6-15(4)10(3)14(18)13(17)9(2)12(15)11(16)7-8/h5,10-11,14,16,18H,6-7H2,1-4H3/t10-,11+,14+,15+/m0/s1
• InChI Key: STLDUPLKJSWMBL-RBDSIQFVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.30

Synonyms

• 9-Hydroxy-3-epi-perforenone A
• (3R,4R,4aR,9R)-3,9-Dihydroxy-1,4,4a,7-tetramethyl-3,4,4a,5,8,9-hexahydro-2H-benzocycloheptene-2-one
• (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

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
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	93.02%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.48%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.36%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.28%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.87%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.35%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.96%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10890333
• LOTUS: LTS0211399
• wikiData: Q77494833