8-(2-Hydroxypropan-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

Details

• Internal ID: 6f712cfc-98ce-4186-a5cf-d7e0e1b44699
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 8-(2-hydroxypropan-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
• InChI: InChI=1S/C15H24O3/c1-9-4-7-13(15(2,3)18)12-8-10(14(16)17)5-6-11(9)12/h8-9,11-13,18H,4-7H2,1-3H3,(H,16,17)
• InChI Key: YVNQIXNGSFWMAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90

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
CHEMBL4040	P28482	MAP kinase ERK2	94.86%	83.82%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.60%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.84%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.43%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.57%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.76%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.14%	93.04%

Plants that contains it

• Fabiana imbricata

Cross-Links

• PubChem: 162943736
• LOTUS: LTS0118077
• wikiData: Q105365679