6-(Hydroxymethyl)-2-(6-hydroxy-4-methylhex-4-enylidene)-10-methylundeca-5,9-dienoic acid

Details

• Internal ID: 293a44a5-f44f-45d9-a3be-5b0133dd9b4a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 6-(hydroxymethyl)-2-(6-hydroxy-4-methylhex-4-enylidene)-10-methylundeca-5,9-dienoic acid
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCO)C)C(=O)O)CO)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CCO)C)C(=O)O)CO)C
• InChI: InChI=1S/C20H32O4/c1-16(2)7-4-9-18(15-22)10-6-12-19(20(23)24)11-5-8-17(3)13-14-21/h7,10-11,13,21-22H,4-6,8-9,12,14-15H2,1-3H3,(H,23,24)
• InChI Key: CQVPQVUCJIFYMK-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

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	87.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.52%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.40%	92.08%
CHEMBL2581	P07339	Cathepsin D	83.68%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	80.40%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.19%	94.45%

Plants that contains it

• Microglossa pyrrhopappa

Cross-Links

• PubChem: 162963907
• LOTUS: LTS0144577
• wikiData: Q104968294