Hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol

Details

• Internal ID: 7b6bb9a2-9ead-4cb0-8b2c-b3b90659fa7b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: hexatetraconta-4,17,21,27,43-pentaen-1,12,15,45-tetrayne-3,14-diol
• SMILES (Canonical): C#CC=CCCCCCCCCCCCCCCC=CCCCCC=CCCC=CC#CC(C#CCCCCCCC=CC(C#C)O)O
• SMILES (Isomeric): C#CC=CCCCCCCCCCCCCCCC=CCCCCC=CCCC=CC#CC(C#CCCCCCCC=CC(C#C)O)O
• InChI: InChI=1S/C46H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,34,37,39,42,45-48H,7-20,23-26,29-33,35-36,38H2
• InChI Key: SIVHBQCTWBWNEN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₈O₂
• Molecular Weight: 653.00 g/mol
• Exact Mass: 652.52193141 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 15.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.39%	91.11%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	93.85%	92.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.46%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.33%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.77%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.33%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.02%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.08%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75069332
• LOTUS: LTS0103228
• wikiData: Q105254090