(1S,4S,5R,7R)-4-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one

Details

• Internal ID: a38f40ed-1c75-4d89-b435-cfdc171aee58
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (1S,4S,5R,7R)-4-hydroxy-7-phenyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
• SMILES (Canonical): C1C2CC(OC1C(C(=O)O2)O)C3=CC=CC=C3
• SMILES (Isomeric): C1[C@@H]2C[C@@H](O[C@H]1[C@@H](C(=O)O2)O)C3=CC=CC=C3
• InChI: InChI=1S/C13H14O4/c14-12-11-7-9(16-13(12)15)6-10(17-11)8-4-2-1-3-5-8/h1-5,9-12,14H,6-7H2/t9-,10+,11+,12-/m0/s1
• InChI Key: CZNUNTJCOFEAPI-QCNOEVLYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.30

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.07%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.32%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.58%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.60%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.85%	96.09%

Plants that contains it

• Goniothalamus wightii

Cross-Links

• PubChem: 163098676
• LOTUS: LTS0212821
• wikiData: Q104972927