(3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one

Details

• Internal ID: 7bb1d3f1-90ee-4584-ac58-4ab5d0248a19
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3E,4S,5S)-3-dodecylidene-4-hydroxy-5-methyloxolan-2-one
• SMILES (Canonical): CCCCCCCCCCCC=C1C(C(OC1=O)C)O
• SMILES (Isomeric): CCCCCCCCCCC/C=C/1\[C@@H]([C@@H](OC1=O)C)O
• InChI: InChI=1S/C17H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h13-14,16,18H,3-12H2,1-2H3/b15-13+/t14-,16+/m0/s1
• InChI Key: NSMMPEJLOMMKCX-WPDDIUJQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₃
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.60

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	96.41%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.81%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.08%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	89.76%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.72%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.27%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.00%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.08%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.07%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	83.43%	98.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.27%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	80.27%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.17%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.01%	99.23%

Plants that contains it

• Lindera communis

Cross-Links

• PubChem: 10265812
• LOTUS: LTS0060019
• wikiData: Q105185128