(4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one

Details

• Internal ID: 58ae9a93-9b9b-4ffc-8685-c64f8f82a127
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (4S,5R)-4-hydroxy-5-[(1E,5R)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one
• InChI: InChI=1S/C15H22O3/c1-9(2)13(16)6-5-10(3)7-12-14(17)8-11(4)15(12)18/h7-8,12-14,16-17H,1,5-6H2,2-4H3/b10-7+/t12-,13-,14+/m1/s1
• InChI Key: WVHLEAHKGQZCQR-WWPRXLICSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.40

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	95.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.65%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.57%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.77%	99.17%

Plants that contains it

• Litsea verticillata

Cross-Links

• PubChem: 10966920
• LOTUS: LTS0062450
• wikiData: Q105313517