precursor

Showing entry for Trilobatin

Identification

PhytoHub ID
PHUB001741
Name
Trilobatin
Systematic Name
Not Available
Synonyms
  • p-Phloridzin
  • p-Phlorizin
  • phloretin 4'-glucoside
CAS Number
4192-90-9
Average Mass
422.386
Monoisotopic Mass
422.121296908
Chemical Formula
C20H22O10
IUPAC Name
1-(2,6-dihydroxy-4-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
InChI Key
HNSCHTXMUKISFH-UHZRXMQZSA-N
InChI Identifier
InChI=1S/C20H22O10/c21-10-4-1-9(2-5-10)3-6-12(22)15-13(23)7-11(8-14(15)24)29-20-18(27)16(25)17(26)19(28)30-20/h1-2,4-5,7-8,16-21,23-28H,3,6H2/t16-,17-,18+,19-,20+/m0/s1
SMILES
O[C@H]1O[C@@H](OC2=CC(O)=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.51e+00 g/l
LogS (ALOGPS)
-2.45
LogP (ALOGPS)
0.57
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
6
Polar Surface Area
177.14
Refractivity
100.9191
Polarizability
41.32320001431223
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.711791025098537
pKa (strongest acidic)
8.747677602811091
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Dihydrochalcones

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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