precursor

Showing entry for 6',7'-Dihydroxybergamottin

Identification

PhytoHub ID
PHUB000255
Name
6',7'-Dihydroxybergamottin
Systematic Name
Not Available
Synonyms
  • 6,7-Dihydroxybergamottin
CAS Number
Not Available
Average Mass
372.417
Monoisotopic Mass
372.157288493
Chemical Formula
C21H24O6
IUPAC Name
4-{[(2Z)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
InChI Key
IXZUPBUEKFXTSD-JYRVWZFOSA-N
InChI Identifier
InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8-
SMILES
C\C(CCC(O)C(C)(C)O)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.41e-02 g/l
LogS (ALOGPS)
-3.93
LogP (ALOGPS)
3.40
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
7
Polar Surface Area
89.13000000000001
Refractivity
102.12129999999996
Polarizability
39.648095898523124
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.8325240439758224
pKa (strongest acidic)
13.842452032303404
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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

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