20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid

Details

• Internal ID: a7eafbf6-ef9c-45a2-9223-025fb61ad703
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
• InChI: InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)
• InChI Key: RAFGELQLHMBRHD-UHFFFAOYSA-N
• Popularity: 54 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₄
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.50

Synonyms

• 6983-79-5
• Spectrum_001502
• SpecPlus_000387
• Spectrum4_001653
• KBioGR_002145
• KBioSS_001982
• DivK1c_006483
• KBio1_001427
• KBio2_001982
• KBio2_004550
• KBio2_007118
• DTXSID10862651
• FT-0623140

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	99.47%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.69%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.73%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.84%	94.45%

Plants that contains it

• Bixa orellana

Cross-Links

• PubChem: 91556
• LOTUS: LTS0142408
• wikiData: Q105232576