6-(4-Hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)-7-methoxychromen-2-one

Details

• Internal ID: 1e2d3afd-3516-4509-9c21-c32cbdc41309
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6-(4-hydroxy-5-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl)-7-methoxychromen-2-one
• SMILES (Canonical): CC12C(O1)C(OC2O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
• SMILES (Isomeric): CC12C(O1)C(OC2O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
• InChI: InChI=1S/C15H14O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-14,17H,1-2H3
• InChI Key: MBQNFMDTXFFAJQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 0.80

Synonyms

• UDA28506

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	97.81%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.49%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.11%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.68%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.75%	94.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.61%	97.14%

Plants that contains it

• Micromelum minutum

Cross-Links

• PubChem: 124222250
• LOTUS: LTS0071959
• wikiData: Q105160914