precursor

Showing entry for Patuletin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside

Identification

PhytoHub ID
PHUB000701
Name
Patuletin 3-O-glucosyl-(1->6)-[apiosyl(1->2)]-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
788.661
Monoisotopic Mass
788.201122928
Chemical Formula
C33H40O22
IUPAC Name
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
InChI Key
IQBTXBIIGNASBG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3
SMILES
COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.58e+00 g/l
LogS (ALOGPS)
-1.92
LogP (ALOGPS)
-0.74
Hydrogen Acceptors
22
Hydrogen Donors
13
Rotatable Bond Count
11
Polar Surface Area
353.90000000000015
Refractivity
174.82220000000012
Polarizability
74.190522197437
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.685847431135205
pKa (strongest acidic)
6.896420818445032
Number of Rings
6
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
Flavonols

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
SpinachVegetables, Leaf vegetables PublicationsShow

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