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
Alkaloids
Sub-class
Purine and pyrimidine alkaloids

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Bitter GourdVegetables, Gourds PublicationsShow
Broad beanPulses and beans 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

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