precursor

Showing entry for Chrysoeriol 7-O-(6''-malonyl-glucoside)

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
Similar Structures

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 Phytohub

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

Back