(3Z,4S,5R)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one

Details

• Internal ID: 075d518b-93e2-412a-b0fa-2906dc5e4abf
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3Z,4S,5R)-4-hydroxy-5-methyl-3-tetradecylideneoxolan-2-one
• SMILES (Canonical): CCCCCCCCCCCCCC=C1C(C(OC1=O)C)O
• SMILES (Isomeric): CCCCCCCCCCCCC/C=C\1/[C@@H]([C@H](OC1=O)C)O
• InChI: InChI=1S/C19H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15-16,18,20H,3-14H2,1-2H3/b17-15-/t16-,18-/m1/s1
• InChI Key: KBHLNNQHHPFDSG-SODZWGKZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₃
• Molecular Weight: 310.50 g/mol
• Exact Mass: 310.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.70

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

• Litsea akoensis

Cross-Links

• PubChem: 10018302
• LOTUS: LTS0131038
• wikiData: Q105138214