2,31-Dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene

Details

• Internal ID: a454aa63-c024-480f-9868-964732e0ca61
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: 2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene
• SMILES (Canonical): CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC)C)C)CCCC(C)(C)OC
• SMILES (Isomeric): CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC)C)C)CCCC(C)(C)OC
• InChI: InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3
• InChI Key: LCTIOHZQWXQPIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₂
• Molecular Weight: 601.00 g/mol
• Exact Mass: 600.49063128 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 14.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.36%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.25%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.81%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.36%	96.95%
CHEMBL2885	P07451	Carbonic anhydrase III	80.67%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 552327
• LOTUS: LTS0071504
• wikiData: Q105149979