[(E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-7-oxo-4,4a,6,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

Details

• Internal ID: 6fd20111-9286-40e8-aef2-7b2b4417f875
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-7-oxo-4,4a,6,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
• InChI: InChI=1S/C22H34O3/c1-15(11-12-25-17(3)23)7-9-19-16(2)8-10-20-21(4,5)13-18(24)14-22(19,20)6/h8,11,19-20H,7,9-10,12-14H2,1-6H3/b15-11+/t19-,20-,22-/m1/s1
• InChI Key: LABJRCCKHONGEZ-BFSDDTMGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.25079494 g/mol
• Topological Polar Surface Area (TPSA): 43.40 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.14%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.10%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.46%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.27%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.12%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	83.19%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.19%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.86%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.43%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.32%	93.00%

Plants that contains it

• Baccharis gnidiifolia

Cross-Links

• PubChem: 162904076
• LOTUS: LTS0227459
• wikiData: Q105148548