Glabranin
precursor
Showing entry for Glabranin
Identification
- PhytoHub ID
- PHUB000401
- Name
- Glabranin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 324.376
- Monoisotopic Mass
- 324.136159124
- Chemical Formula
- C20H20O4
- IUPAC Name
- 5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
- InChI Key
- DAWSYIQAGQMLFS-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3
- SMILES
CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1
- Structure
Structure for Glabranin
Calculated Properties
- Solubility (ALOGPS)
- 1.69e-02 g/l
- LogS (ALOGPS)
- -4.28
- LogP (ALOGPS)
- 3.59
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 66.76
- Refractivity
- 93.55169999999998
- Polarizability
- 35.338175827223495
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -4.960717006082008
- pKa (strongest acidic)
- 7.697870499740829
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 3144815
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Miscellaneous flavonoids
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| BML00108 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00120 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00140 | MassBank | LC-ESI-QTOF Spectrum - 10 ev, unspecified | View Spectra |
| BML00147 | MassBank | LC-ESI-QTOF Spectrum - 20 ev, unspecified | View Spectra |
| BML00154 | MassBank | LC-ESI-QTOF Spectrum - 40 ev, unspecified | View Spectra |
| BML81300 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
| BML81301 | MassBank | LC-ESI-QTOF Spectrum - -, unspecified | View Spectra |
Spectra from Phytohub
|
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available