methyl 2-[(1R,4aR,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoate

Details

• Internal ID: 4d3875c4-c685-4118-aee6-fc7dfb6e38e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 2-[(1R,4aR,6S,8aR)-6-acetyloxy-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]prop-2-enoate
• InChI: InChI=1S/C18H24O4/c1-10-6-7-14(12(3)18(20)21-5)16-8-11(2)17(9-15(10)16)22-13(4)19/h6,8,14-17H,3,7,9H2,1-2,4-5H3/t14-,15-,16-,17-/m0/s1
• InChI Key: JVPPUCMBFMSAPQ-QAETUUGQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.30

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	94.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.24%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.77%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.88%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	85.07%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.83%	96.95%
CHEMBL2581	P07339	Cathepsin D	80.86%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.09%	89.00%

Plants that contains it

• Leucanthemopsis pulverulenta

Cross-Links

• PubChem: 163033423
• LOTUS: LTS0087515
• wikiData: Q105135885