Identification

PhytoHub ID
PHUB000997
Name
Perillic acid glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
342.344
Monoisotopic Mass
342.131467668
Chemical Formula
C16H22O8
IUPAC Name
3,4,5-trihydroxy-6-[4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbonyloxy]oxane-2-carboxylic acid
InChI Key
FHTHLGGWYHOQOW-UHFFFAOYNA-N
InChI Identifier
InChI=1/C16H22O8/c1-7(2)8-3-5-9(6-4-8)15(22)24-16-12(19)10(17)11(18)13(23-16)14(20)21/h5,8,10-13,16-19H,1,3-4,6H2,2H3,(H,20,21)
SMILES
CC(=C)C1CCC(=CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.63e+01 g/l
LogS (ALOGPS)
-1.32
LogP (ALOGPS)
0.05
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
133.52
Refractivity
80.4961
Polarizability
34.61764758527395
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6869064304514017
pKa (strongest acidic)
3.399599857314647
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Limonene Perillic acid glucuronidehuman rabbit raturineNot AvailableC16H22O8342.131467668 Publications
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