Identification

PhytoHub ID
PHUB000242
Name
Mellein
Systematic Name
Not Available
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-UHFFFAOYNA-N
InChI Identifier
InChI=1/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
17.99905206586904
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.295219685147943
pKa (strongest acidic)
9.652553359850291
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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