3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one

Details

• Internal ID: 296fdd49-4cb6-4099-b786-241235b78262
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC1=CC(=O)OC1
• SMILES (Isomeric): C[C@H](CCCC1=CC(=O)OC1)CCC[C@@H](C)CCCC(C)C
• InChI: InChI=1S/C20H36O2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-13-19-14-20(21)22-15-19/h14,16-18H,5-13,15H2,1-4H3/t17-,18-/m0/s1
• InChI Key: SVUGIBKPEMYUNZ-ROUUACIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₂
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.30

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
CHEMBL2581	P07339	Cathepsin D	96.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.98%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.89%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	87.10%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	86.75%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	86.33%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.47%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.40%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162904902
• LOTUS: LTS0199189
• wikiData: Q105262456