precursor

Showing entry for Todolactol A

Identification

PhytoHub ID
PHUB001738
Name
Todolactol A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
376.405
Monoisotopic Mass
376.152203113
Chemical Formula
C20H24O7
IUPAC Name
4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol
InChI Key
VUKYFJWPBAAZAU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H24O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19-24H,7,10H2,1-2H3
SMILES
COC1=CC(CC2C(O)OCC2C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.25e-01 g/l
LogS (ALOGPS)
-3.48
LogP (ALOGPS)
1.26
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
6
Polar Surface Area
108.61000000000001
Refractivity
98.27870000000001
Polarizability
38.55885799355141
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.194543433751257
pKa (strongest acidic)
9.746164413621205
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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