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

Details

• Internal ID: c967b62a-cb5b-4d62-b71d-8313996f8921
• 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-2,6,10-trienoic 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/C20H32O4/c1-16(2)7-4-11-19(20(23)24)12-6-9-17(3)8-5-10-18(15-22)13-14-21/h7-8,12-13,21-22H,4-6,9-11,14-15H2,1-3H3,(H,23,24)
• InChI Key: GWVCYAYKRPLWGK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.10

Synonyms

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

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.60%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.78%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.25%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.08%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.78%	96.95%

Plants that contains it

• Gutierrezia resinosa

Cross-Links

• PubChem: 74135896
• LOTUS: LTS0244382
• wikiData: Q105022804