precursor metabolite

Showing entry for Schizandrin

Identification

PhytoHub ID
PHUB002680
Name
Schizandrin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
432.513
Monoisotopic Mass
432.21480337
Chemical Formula
C24H32O7
IUPAC Name
3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaen-9-ol
InChI Key
YEFOAORQXAOVJQ-UHFFFAOYNA-N
InChI Identifier
InChI=1/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3
SMILES
COC1=CC2=C(C(OC)=C1OC)C1=C(OC)C(OC)=C(OC)C=C1CC(C)(O)C(C)C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.17e-02 g/l
LogS (ALOGPS)
-4.57
LogP (ALOGPS)
3.76
Hydrogen Acceptors
7
Hydrogen Donors
1
Rotatable Bond Count
6
Polar Surface Area
75.61000000000001
Refractivity
118.23489999999998
Polarizability
46.64304624161557
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9563822075017328
pKa (strongest acidic)
14.639729749653101
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Miscellaneous phytochemicals
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
Miscellaneous phytochemical metabolites
Metabolite Class
Miscellaneous phytochemical metabolites
Metabolite Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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