Identification

PhytoHub ID
PHUB000242
Name
Mellein
Synonyms
  • 3,4-Dihydro-8-hydroxy-3-methylisocoumarin
  • Antibiotic AO-2
  • Antibiotic BV-1
  • Ochracin
CAS Number
Not Available
Average Mass
178.187
Monoisotopic Mass
178.062994182
Chemical Formula
C10H10O3
IUPAC Name
mellein
InChI Key
KWILGNNWGSNMPA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
SMILES
CC1CC2=C(C(O)=CC=C2)C(=O)O1
Structure

Calculated Properties

Solubility (ALOGPS)
3.14e+00 g/l
LogS (ALOGPS)
-1.75
LogP (ALOGPS)
2.27
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
46.53
Refractivity
47.79260000000001
Polarizability
18.032544991015662
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.295219685147942
pKa (strongest acidic)
9.652553359850291
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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