9alpha-Hydroxyl-9-aldehyde-5alpha-drim-7-en-6-one

Details

• Internal ID: a62208b3-50e1-45de-9729-d4ae4e897a3e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydronaphthalene-1-carbaldehyde
• SMILES (Canonical): CC1=CC(=O)C2C(CCCC2(C1(C=O)O)C)(C)C
• SMILES (Isomeric): CC1=CC(=O)[C@@H]2[C@@]([C@]1(C=O)O)(CCCC2(C)C)C
• InChI: InChI=1S/C15H22O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8-9,12,18H,5-7H2,1-4H3/t12-,14-,15+/m0/s1
• InChI Key: AYWMCYRRZYTPMX-AEGPPILISA-N
• Popularity: 1 reference 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): 54.40 Ų
• XlogP: 2.00

Synonyms

• 9alpha-hydroxyl-9-aldehyde-5alpha-drim-7-en-6-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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.91%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.51%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.90%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.50%	86.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.49%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53248405
• LOTUS: LTS0131506
• wikiData: Q77379758