2-(6-Acetyloxy-4-methylhex-4-enylidene)-6-(hydroxymethyl)-10-methylundeca-5,9-dienoic acid

Details

• Internal ID: 063779c8-812a-4f3c-8cea-0be0ef36ded0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 2-(6-acetyloxy-4-methylhex-4-enylidene)-6-(hydroxymethyl)-10-methylundeca-5,9-dienoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C)C)C(=O)O)CO)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CCOC(=O)C)C)C(=O)O)CO)C
• InChI: InChI=1S/C22H34O5/c1-17(2)8-5-10-20(16-23)11-7-13-21(22(25)26)12-6-9-18(3)14-15-27-19(4)24/h8,11-12,14,23H,5-7,9-10,13,15-16H2,1-4H3,(H,25,26)
• InChI Key: MFBPVHQQRFWWCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₅
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.24062418 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.60

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	91.88%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.11%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.10%	92.08%
CHEMBL340	P08684	Cytochrome P450 3A4	82.66%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.44%	96.95%

Plants that contains it

• Microglossa pyrrhopappa

Cross-Links

• PubChem: 162874615
• LOTUS: LTS0039186
• wikiData: Q105162543