beta-Carotenone

Details

• Internal ID: 9fbb17f1-d111-481c-8abc-b64c30ac3106
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-octamethyldotriaconta-8,10,12,14,16,18,20,22,24-nonaene-2,7,26,31-tetrone
• SMILES (Canonical): CC(=O)CCCC(C)(C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CCCC(=O)C)C)C
• SMILES (Isomeric): CC(=O)CCCC(C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(CCCC(=O)C)(C)C)\C)\C)/C)/C)(C)C
• InChI: InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
• InChI Key: UQKVQNUNGXYNOJ-JLTXGRSLSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₄
• Molecular Weight: 600.90 g/mol
• Exact Mass: 600.41786026 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 10.00

Synonyms

• beta-Carotenone
• SCHEMBL1462784
• DTXSID301102175
• Q63395294
• (8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23,27,27-Octamethyl-8,10,12,14,16,18,20,22,24-dotriacontanonaene-2,7,26,31-tetrone

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
CHEMBL2581	P07339	Cathepsin D	93.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.18%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.00%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.81%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.12%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.26%	96.95%
CHEMBL2039	P27338	Monoamine oxidase B	81.65%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.98%	94.73%

Plants that contains it

• Ceratozamia kuesteriana
• Triphasia trifolia

Cross-Links

• PubChem: 20055197
• LOTUS: LTS0082880
• wikiData: Q63395294