(3R,4E,12E,20R,23E,27E)-hexatetraconta-4,12,23,27-tetraen-1,18,21,45-tetrayne-3,20-diol

Details

• Internal ID: c7615dad-2012-4df3-85a0-347f150c717c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3R,4E,12E,20R,23E,27E)-hexatetraconta-4,12,23,27-tetraen-1,18,21,45-tetrayne-3,20-diol
• InChI: InChI=1S/C46H70O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,21,23,25-26,34,37,39,42,45-48H,5-20,22,24,27-33,35-36,38H2/b25-21+,26-23+,37-34+,42-39+/t45-,46-/m0/s1
• InChI Key: DXFHRHATAZATAU-QLRKLODKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₂
• Molecular Weight: 655.00 g/mol
• Exact Mass: 654.53758147 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 15.70

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
CHEMBL221	P23219	Cyclooxygenase-1	94.20%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.75%	91.11%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	92.46%	92.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.48%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.12%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.12%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	85.04%	89.63%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.35%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163185165
• LOTUS: LTS0075564
• wikiData: Q104990984