16-Methoxy-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid

Details

• Internal ID: 1f8f3c43-a298-4b4f-a0c3-8f6fa72d5ded
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 16-methoxy-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid
• SMILES (Canonical): CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C=CC=C(C)C(=O)O
• SMILES (Isomeric): CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC)C=CC=C(C)C(=O)O
• InChI: InChI=1S/C21H26O4/c1-16(12-8-14-18(3)20(22)23)10-6-7-11-17(2)13-9-15-19(4)21(24)25-5/h6-15H,1-5H3,(H,22,23)
• InChI Key: DGGQUKOLHQXDLV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₄
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.70

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
CHEMBL4040	P28482	MAP kinase ERK2	90.04%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.58%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.84%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.07%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.62%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.12%	94.45%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 155888076
• LOTUS: LTS0106235
• wikiData: Q104978660