precursor

Showing entry for Vicine

Identification

PhytoHub ID
PHUB000792
Name
Vicine
Systematic Name
Not Available
Synonyms
  • Divicine-beta-glucoside
CAS Number
152-93-2
Average Mass
304.259
Monoisotopic Mass
304.101898871
Chemical Formula
C10H16N4O7
IUPAC Name
2,6-diamino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydropyrimidin-4-one
InChI Key
KGNGTSCIQCLKEH-SYCVNHKBSA-N
InChI Identifier
InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1
SMILES
NC1=NC(N)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)N1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.80e+01 g/l
LogS (ALOGPS)
-0.90
LogP (ALOGPS)
-2.31
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
192.88
Refractivity
75.46519999999998
Polarizability
27.254259853783573
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.0128961382348867
pKa (strongest acidic)
7.568430681720982
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Purines and pyrimidines

Spectra from Phytohub

Food Sources

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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