Identification

PhytoHub ID
PHUB000255
Name
6',7'-Dihydroxybergamottin
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}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

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)
13.842452032303402
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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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