2,6,10,14,19,23,27,31-Octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-16-ol

Details

• Internal ID: 9f083c69-91e8-48da-8065-91b260b82a35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
• IUPAC Name: 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-16-ol
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CCC(C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CCC(C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C)C)C
• InChI: InChI=1S/C40H66O/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-27-38(9)29-30-40(41)31-39(10)28-16-26-37(8)24-14-22-35(6)20-12-18-33(3)4/h17-18,21-22,25-26,29,31,40-41H,11-16,19-20,23-24,27-28,30H2,1-10H3
• InChI Key: PQKPYWBGRSULRG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₆O
• Molecular Weight: 562.90 g/mol
• Exact Mass: 562.511366725 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 14.20

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.92%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.00%	93.10%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.03%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.78%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.16%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.83%	94.73%

Plants that contains it

• Myriophyllum verticillatum

Cross-Links

• PubChem: 162858717
• LOTUS: LTS0084706
• wikiData: Q105213265