precursor

Showing entry for Spinacetin 3-O-glucosyl-(1->6)-glucoside

Identification

PhytoHub ID
PHUB000726
Name
Spinacetin 3-O-glucosyl-(1->6)-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
670.573
Monoisotopic Mass
670.174514255
Chemical Formula
C29H34O18
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
ZZNVCZGRNCQHCQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6,14-15,17-18,21-24,28-35,37-40H,7-8H2,1-2H3
SMILES
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.76e+00 g/l
LogS (ALOGPS)
-2.25
LogP (ALOGPS)
-0.31
Hydrogen Acceptors
18
Hydrogen Donors
10
Rotatable Bond Count
9
Polar Surface Area
283.97999999999996
Refractivity
152.63430000000002
Polarizability
64.12436600995052
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6486860438288162
pKa (strongest acidic)
6.902751336003259
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
Flavonols

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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