7-Methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-5,6,10-triol

Details

• Internal ID: 9b901324-1452-4dda-909e-512b2cfe64e6
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 7-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-5,6,10-triol
• SMILES (Canonical): CC1=COC(C2C1(C(C3C2O3)O)O)O
• SMILES (Isomeric): CC1=COC(C2C1(C(C3C2O3)O)O)O
• InChI: InChI=1S/C9H12O5/c1-3-2-13-8(11)4-5-6(14-5)7(10)9(3,4)12/h2,4-8,10-12H,1H3
• InChI Key: BEPSPJNQDRJMRF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₅
• Molecular Weight: 200.19 g/mol
• Exact Mass: 200.06847348 g/mol
• Topological Polar Surface Area (TPSA): 82.40 Ų
• XlogP: -1.90

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
CHEMBL4040	P28482	MAP kinase ERK2	96.23%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.43%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.35%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	82.84%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.89%	91.11%

Plants that contains it

• Deutzia scabra

Cross-Links

• PubChem: 162883606
• LOTUS: LTS0127237
• wikiData: Q104933347