precursor

Showing entry for Luteolin 7-O-malonyl-glucoside

Identification

PhytoHub ID
PHUB000898
Name
Luteolin 7-O-malonyl-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
534.426
Monoisotopic Mass
534.100955388
Chemical Formula
C24H22O14
IUPAC Name
3-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
InChI Key
MGYBYJXAXUBTQF-FOBVWLSUSA-N
InChI Identifier
InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/t17-,21-,22+,23-,24-/m1/s1
SMILES
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.41e-01 g/l
LogS (ALOGPS)
-2.92
LogP (ALOGPS)
1.26
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
8
Polar Surface Area
229.73999999999995
Refractivity
122.53479999999996
Polarizability
49.96303142992957
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6491030254425296
pKa (strongest acidic)
3.372997481735943
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

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