precursor

Showing entry for Luteolin 7-O-diglucuronide

Identification

PhytoHub ID
PHUB000895
Name
Luteolin 7-O-diglucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
638.487
Monoisotopic Mass
638.111913997
Chemical Formula
C27H26O18
IUPAC Name
(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
PEFNSGRTCBGNAN-QNDFHXLGSA-N
InChI Identifier
InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-26-20(36)17(33)19(35)23(44-26)25(40)45-27-21(37)16(32)18(34)22(43-27)24(38)39/h1-6,16-23,26-30,32-37H,(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27-/m0/s1
SMILES
O[C@@H]1[C@@H](O)[C@H](OC(=O)[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]([C@H]1O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.26e+00 g/l
LogS (ALOGPS)
-2.18
LogP (ALOGPS)
0.47
Hydrogen Acceptors
17
Hydrogen Donors
10
Rotatable Bond Count
7
Polar Surface Area
299.65999999999997
Refractivity
139.20520000000002
Polarizability
57.57982848854232
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.7322216407176225
pKa (strongest acidic)
2.9960583712956907
Number of Rings
5
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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