5-(4-Carboxy-3-methylbutyl)-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: 28ca6b24-8719-4e9c-87a5-c3c7093dd26a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5-(4-carboxy-3-methylbutyl)-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
• InChI: InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h7,13,15-16H,5-6,8-12H2,1-4H3,(H,21,22)(H,23,24)
• InChI Key: LQOQUVKDAZZZJV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.50

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
CHEMBL221	P23219	Cyclooxygenase-1	93.52%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.59%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.34%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.34%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.63%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.37%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.71%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.16%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.82%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.67%	96.47%

Plants that contains it

• Ericameria linearifolia
• Haplopappus pulchellus

Cross-Links

• PubChem: 162911546
• LOTUS: LTS0224459
• wikiData: Q105155646