CID 91470

Details

• Internal ID: 43363dff-9b86-4660-9e38-a0e8cc155b65
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Carotenes
• IUPAC Name: 2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,22,26,30-nonaene
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC(=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C
• InChI: InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3
• InChI Key: YVLPJIGOMTXXLP-UHFFFAOYSA-N
• Popularity: 340 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₄
• Molecular Weight: 544.90 g/mol
• Exact Mass: 544.500802041 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 15.30

Synonyms

• FT-0673890

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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.43%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.12%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.93%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.88%	91.11%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 91470
• LOTUS: LTS0185678
• wikiData: Q73405498