[(2R,7S,11S)-2-acetyloxy-7,11,15-trimethyl-3-methylidenehexadecyl] acetate

Details

• Internal ID: 941a066e-cce1-4b75-b9a4-9de8a76dec21
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [(2R,7S,11S)-2-acetyloxy-7,11,15-trimethyl-3-methylidenehexadecyl] acetate
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(=C)C(COC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@H](CCC[C@H](C)CCCC(=C)[C@H](COC(=O)C)OC(=O)C)CCCC(C)C
• InChI: InChI=1S/C24H44O4/c1-18(2)11-8-12-19(3)13-9-14-20(4)15-10-16-21(5)24(28-23(7)26)17-27-22(6)25/h18-20,24H,5,8-17H2,1-4,6-7H3/t19-,20-,24-/m0/s1
• InChI Key: FKUXBFQXDAAQNC-SKPFHBQLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₄O₄
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.32395988 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 8.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.43%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.83%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.96%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.05%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.89%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.18%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.88%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.12%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.04%	94.33%

Plants that contains it

• Senecio gallicus

Cross-Links

• PubChem: 163072418
• LOTUS: LTS0047072
• wikiData: Q104996818