Identification

PhytoHub ID
PHUB000874
Name
Chrysoeriol 7-O-(6''-malonyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
548.453
Monoisotopic Mass
548.116605453
Chemical Formula
C25H24O14
IUPAC Name
3-oxo-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid
InChI Key
PLQBKZOSLQNLOX-GOZZSVHWSA-N
InChI Identifier
InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,22-27,32-34H,8-9H2,1H3,(H,29,30)/t18-,22-,23+,24-,25-/m1/s1
SMILES
COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O
Structure

Calculated Properties

Solubility (ALOGPS)
3.54e-01 g/l
LogS (ALOGPS)
-3.19
LogP (ALOGPS)
1.28
Hydrogen Acceptors
13
Hydrogen Donors
6
Rotatable Bond Count
9
Polar Surface Area
218.73999999999998
Refractivity
127.0171
Polarizability
52.365889688760475
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6491030254425296
pKa (strongest acidic)
3.3729988650430327
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavones

Spectra from Online Resources

No spectra information available

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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