4-Hydroxy-5-(1,2,3-trihydroxy-3-phenylpropyl)oxolan-2-one

Details

• Internal ID: 3ea89a50-e328-4c2f-aacb-c831d7fd0b61
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4-hydroxy-5-(1,2,3-trihydroxy-3-phenylpropyl)oxolan-2-one
• SMILES (Canonical): C1C(C(OC1=O)C(C(C(C2=CC=CC=C2)O)O)O)O
• SMILES (Isomeric): C1C(C(OC1=O)C(C(C(C2=CC=CC=C2)O)O)O)O
• InChI: InChI=1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2
• InChI Key: ITWCBKGNWXDVFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₆
• Molecular Weight: 268.26 g/mol
• Exact Mass: 268.09468823 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -0.60

Synonyms

• 4-Hydroxy-5-(1,2,3-trihydroxy-3-phenylpropyl)oxolan-2-one
• NCGC00385513-01!4-hydroxy-5-(1,2,3-trihydroxy-3-phenylpropyl)oxolan-2-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.79%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	83.73%	90.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.65%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.52%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.18%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.33%	94.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.15%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.13%	93.56%

Plants that contains it

• Goniothalamus cardiopetalus

Cross-Links

• PubChem: 45360155
• LOTUS: LTS0025720
• wikiData: Q105120331