4-Hydroxy-5-methoxy-5-methyl-3-octadecylideneoxolan-2-one

Details

• Internal ID: f7927320-1fbf-4e53-bc3f-4e50e2cca80e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 4-hydroxy-5-methoxy-5-methyl-3-octadecylideneoxolan-2-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC=C1C(C(OC1=O)(C)OC)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC=C1C(C(OC1=O)(C)OC)O
• InChI: InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24(2,27-3)28-23(21)26/h20,22,25H,4-19H2,1-3H3
• InChI Key: IYVZSZAMCRNRDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₄O₄
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.32395988 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 8.60

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	97.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.35%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	92.93%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.52%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.01%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.28%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.71%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.09%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.47%	90.17%
CHEMBL299	P17252	Protein kinase C alpha	82.72%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.19%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.26%	92.62%

Plants that contains it

• Machilus zuihoensis

Cross-Links

• PubChem: 85095532
• LOTUS: LTS0208050
• wikiData: Q104667817