(3E,4R,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one

Details

• Internal ID: 210d316c-eec4-47d1-b9dc-bafcfc8e5e81
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3E,4R,5S)-3-hexadec-15-enylidene-4-hydroxy-5-methyloxolan-2-one
• SMILES (Canonical): CC1C(C(=CCCCCCCCCCCCCCC=C)C(=O)O1)O
• SMILES (Isomeric): C[C@H]1[C@@H](/C(=C\CCCCCCCCCCCCCC=C)/C(=O)O1)O
• InChI: InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h3,17-18,20,22H,1,4-16H2,2H3/b19-17+/t18-,20-/m0/s1
• InChI Key: SKYACYVVYMWRPR-IHVLYLRMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₃
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.26644501 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 7.30

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	92.38%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.11%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.28%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.17%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	84.06%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.58%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.91%	96.47%
CHEMBL1902	P62942	FK506-binding protein 1A	80.22%	97.05%

Plants that contains it

• Clinostemon mahuba

Cross-Links

• PubChem: 162941517
• LOTUS: LTS0195145
• wikiData: Q105255121