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

Details

• Internal ID: a8274883-89f8-4dbd-a59f-40cdf2e6d7a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [6-(acetyloxymethyl)-12-hydroxy-10-(hydroxymethyl)-2-(5-hydroxy-4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCO)CO)COC(=O)C)COC(=O)C)CO
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CCO)CO)COC(=O)C)COC(=O)C)CO
• InChI: InChI=1S/C24H38O7/c1-19(15-26)7-4-9-23(17-30-20(2)28)11-6-12-24(18-31-21(3)29)10-5-8-22(16-27)13-14-25/h7,10-11,13,25-27H,4-6,8-9,12,14-18H2,1-3H3
• InChI Key: FMYIRFBIXBPEGS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₇
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.26175355 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.80

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%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.24%	94.45%
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
• Mikania urticifolia

Cross-Links

• PubChem: 162907148
• LOTUS: LTS0218080
• wikiData: Q104998147