12-Hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid

Details

• Internal ID: 6a0bdeca-c9eb-44b4-8763-7fd0b18d239e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-6,10-dienoic acid
• SMILES (Canonical): CC(=CCCC(CCCC(=CCCC(=CCO)CO)C)C(=O)O)C
• SMILES (Isomeric): CC(=CCCC(CCCC(=CCCC(=CCO)CO)C)C(=O)O)C
• InChI: InChI=1S/C20H34O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,13,19,21-22H,4-6,9-12,14-15H2,1-3H3,(H,23,24)
• InChI Key: VMPCSQZZXPUVEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.30

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
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.68%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.01%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.70%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.95%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.61%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.97%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	82.71%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.85%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.47%	97.29%

Plants that contains it

• Gutierrezia resinosa

Cross-Links

• PubChem: 162947678
• LOTUS: LTS0171520
• wikiData: Q105289152