8a-(Acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid

Details

• Internal ID: 6c6e4ad1-1fd1-4159-80fe-bf12015f6bb2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-4a,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• InChI: InChI=1S/C22H28O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h4-6,9,12-13,15,19H,7-8,10-11,14H2,1-3H3,(H,24,25)
• InChI Key: BUIGVZOGLRDZCC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₅
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.19367399 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 4.60

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	97.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.73%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.75%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.35%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.85%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.61%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.56%	95.89%
CHEMBL5028	O14672	ADAM10	82.06%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.64%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.09%	90.17%

Plants that contains it

• Baccharis flabellata

Cross-Links

• PubChem: 14108908
• LOTUS: LTS0083814
• wikiData: Q104946109