cis-Methylbixin

Details

• Internal ID: 1d8e1570-7ee1-4485-a84c-586cbc31f3c1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: dimethyl (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
• InChI: InChI=1S/C26H32O4/c1-21(13-9-15-23(3)17-19-25(27)29-5)11-7-8-12-22(2)14-10-16-24(4)18-20-26(28)30-6/h7-20H,1-6H3/b8-7+,13-9+,14-10+,19-17+,20-18+,21-11+,22-12+,23-15-,24-16+
• InChI Key: UNTSJRBZLAUZBX-VFXGIBKTSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₄
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 7.90

Synonyms

• CHEBI:176012
• MFCD32197399
• dimethyl (2E,4E,6E,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

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
CHEMBL4040	P28482	MAP kinase ERK2	98.87%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.46%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.75%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.29%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.20%	96.95%

Plants that contains it

• Bixa orellana

Cross-Links

• PubChem: 9953290
• LOTUS: LTS0079090
• wikiData: Q105276132