precursor metabolite

Showing entry for Gomisin N

Identification

PhytoHub ID
PHUB002682
Name
Gomisin N
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
400.471
Monoisotopic Mass
400.188588622
Chemical Formula
C23H28O6
IUPAC Name
(9R,10S)-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)-hexaene
InChI Key
RTZKSTLPRTWFEV-OLZOCXBDSA-N
InChI Identifier
InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1
SMILES
COC1=C(OC)C(OC)=C2C(C[C@@H](C)[C@@H](C)CC3=CC4=C(OCO4)C(OC)=C23)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
6.62e-03 g/l
LogS (ALOGPS)
-4.78
LogP (ALOGPS)
4.37
Hydrogen Acceptors
6
Hydrogen Donors
0
Rotatable Bond Count
4
Polar Surface Area
55.38000000000001
Refractivity
109.39330000000001
Polarizability
43.33758788324017
Formal Charge
0
Physiological Charge
Not Available
pKa (strongest basic)
-4.196413763613773
pKa (strongest acidic)
Not Available
Number of Rings
Not Available
Rule of Five
No
Bioavailability
No
Ghose Filter
No
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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