2-(6,7-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)prop-2-enoic acid

Details

• Internal ID: b6c09a20-30a4-4054-a7ce-bba34805400a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 2-(6,7-dihydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)prop-2-enoic acid
• InChI: InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-15(3)7-12(16)13(17)9(2)11(15)6-10/h6,9-10,12-13,16-17H,1,4-5,7H2,2-3H3,(H,18,19)
• InChI Key: MNLUMTSGGLOUCH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.80

Synonyms

• 185821-32-3

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	95.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	87.24%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.98%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.09%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.65%	93.00%
CHEMBL2581	P07339	Cathepsin D	80.59%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.39%	95.89%

Plants that contains it

• Laggera crispata

Cross-Links

• PubChem: 74135954
• LOTUS: LTS0100910
• wikiData: Q105168448