precursor metabolite

Showing entry for Schisandrol B

Identification

PhytoHub ID
PHUB002681
Name
Schisandrol B
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
416.47
Monoisotopic Mass
416.183503242
Chemical Formula
C23H28O7
IUPAC Name
(9R,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol
InChI Key
ZWRRJEICIPUPHZ-SFDCACGMSA-N
InChI Identifier
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1
SMILES
[H][C@@]1(C)CC2=CC3=C(OCO3)C(OC)=C2C2=C(OC)C(OC)=C(OC)C=C2C[C@@]1(C)O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.60e-02 g/l
LogS (ALOGPS)
-4.21
LogP (ALOGPS)
3.37
Hydrogen Acceptors
7
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
75.61000000000001
Refractivity
111.07539999999996
Polarizability
44.19740903644124
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.956458302161189
pKa (strongest acidic)
14.639555779238249
Number of Rings
4
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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-0009600000-1137a9881a30de89903e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0009200000-5ef41b6c4a91b687bdba2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-0029000000-90f12e9f80022adaffab2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0002900000-1310c70ea820d878e2442016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0009300000-bf3328ec13d27bedd72d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02di-2049000000-ab0fa4a7a49e872d4baa2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0001900000-574dc00484e580d10b382021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0009600000-acc936689834e1111dc12021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0159-0019000000-0bcffa0b55621e658f732021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000900000-f08ab4bdbf8d71932f302021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0008900000-f1eeadcb8048053cf4c72021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f8a-1019000000-ff50052dbb2cd7b0a1762021-10-21View Spectrum

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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