2-(5-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid

Details

• Internal ID: e0e434c4-0b33-4f8f-b895-14a95665bedb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-(5-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
• InChI: InChI=1S/C17H24O4/c1-10-5-8-15(21-12(3)18)14-7-6-13(9-17(10,14)4)11(2)16(19)20/h7,10,13,15H,2,5-6,8-9H2,1,3-4H3,(H,19,20)
• InChI Key: OGZIKVIMXPWPGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.05%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.71%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.74%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.66%	91.19%
CHEMBL4208	P20618	Proteasome component C5	84.92%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.42%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.64%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.45%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.29%	94.45%

Plants that contains it

• Ozothamnus pholidotus

Cross-Links

• PubChem: 162961320
• LOTUS: LTS0203333
• wikiData: Q105191961