2-Octadecylidene-3-hydroxy-4-methylenebutanolide

Details

• Internal ID: 9a9ad406-2c33-4d80-bdc9-8d2afa4ab326
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (3E,4S)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC=C1C(C(=C)OC1=O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCC/C=C/1\[C@@H](C(=C)OC1=O)O
• InChI: InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m1/s1
• InChI Key: SQZLNCJQWPKOOM-SNJAAQEYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₀O₃
• Molecular Weight: 364.60 g/mol
• Exact Mass: 364.29774513 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 8.90

Synonyms

• 2-Octadecylidene-3-hydroxy-4-methylenebutanolide
• NSC-644718

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	97.89%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	92.74%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.32%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.22%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.35%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.10%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	85.85%	89.63%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.26%	96.37%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.25%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	82.98%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.12%	99.23%

Plants that contains it

• Machilus thunbergii

Cross-Links

• PubChem: 11969969
• LOTUS: LTS0183463
• wikiData: Q105258801