[6,10-Bis(acetyloxymethyl)-12-hydroxy-2-(5-hydroxy-4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate

Details

• Internal ID: e2d8d709-fb82-433c-a47a-8009d68e9e26
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [6,10-bis(acetyloxymethyl)-12-hydroxy-2-(5-hydroxy-4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCO)COC(=O)C)COC(=O)C)COC(=O)C)CO
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CCO)COC(=O)C)COC(=O)C)COC(=O)C)CO
• InChI: InChI=1S/C26H40O8/c1-20(16-28)8-5-9-24(17-32-21(2)29)10-6-11-25(18-33-22(3)30)12-7-13-26(14-15-27)19-34-23(4)31/h8,10,12,14,27-28H,5-7,9,11,13,15-19H2,1-4H3
• InChI Key: NKGXIXDTDDLDKC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₈
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.27231823 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 3.30

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	91.26%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.85%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.16%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.49%	91.11%

Plants that contains it

• Mikania periplocifolia

Cross-Links

• PubChem: 163027581
• LOTUS: LTS0269229
• wikiData: Q105180595