(3S,4E,8Z,14Z,20R,23E,27Z,42E,44S)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol

Details

• Internal ID: cd3f7a4f-40b4-4f02-883a-3678c352aaac
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,4E,8Z,14Z,20R,23E,27Z,42E,44S)-hexatetraconta-4,8,14,23,27,42-hexaen-1,18,21,45-tetrayne-3,20,44-triol
• SMILES (Canonical): C#CC(C=CCCCCCCCCCCCCCC=CCCC=CC#CC(C#CCCC=CCCCCC=CCCC=CC(C#C)O)O)O
• SMILES (Isomeric): C#C[C@H](/C=C/CCCCCCCCCCCCC/C=C\CC/C=C/C#C[C@@H](C#CCC/C=C\CCCC/C=C\CC/C=C/[C@@H](C#C)O)O)O
• InChI: InChI=1S/C46H66O3/c1-3-44(47)40-36-32-28-24-20-16-12-10-8-6-5-7-9-11-13-18-22-26-30-34-38-42-46(49)43-39-35-31-27-23-19-15-14-17-21-25-29-33-37-41-45(48)4-2/h1-2,13,18,21,23,25,27,30,34,36-37,40-41,44-49H,5-12,14-17,19-20,22,24,26,28-29,31-33,35H2/b18-13-,25-21-,27-23-,34-30+,40-36+,41-37+/t44-,45-,46+/m1/s1
• InChI Key: MWLYEINUIYVUDF-IJWVDOKKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₆O₃
• Molecular Weight: 667.00 g/mol
• Exact Mass: 666.50119596 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 13.00

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
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	94.72%	92.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.99%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.19%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.51%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	85.82%	89.63%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.86%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.54%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.10%	96.00%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 163097562
• LOTUS: LTS0205628
• wikiData: Q105263478