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-methoxychromen-4-one
InChI Key
IQBTXBIIGNASBG-UHFFFAOYNA-N
InChI Identifier
InChI=1/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

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 Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra

No spectra information available

Food Sources

NameGroup
SpinachVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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