Identification

PhytoHub ID
PHUB001002
Name
Dihydroperillic acid glucuronide (trans-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
344.36
Monoisotopic Mass
344.147117733
Chemical Formula
C16H24O8
IUPAC Name
3,4,5-trihydroxy-6-[(1s,4s)-4-(prop-1-en-2-yl)cyclohexanecarbonyloxy]oxane-2-carboxylic acid
InChI Key
SOFCHPTZCVYNEZ-GBZOVYLJSA-N
InChI Identifier
InChI=1S/C16H24O8/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/h8-13,16-19H,1,3-6H2,2H3,(H,20,21)/t8-,9+,10?,11?,12?,13?,16?
SMILES
CC(=C)[[email protected]]1CC[[email protected]](CC1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.82e+01 g/l
LogS (ALOGPS)
-1.28
LogP (ALOGPS)
0.00
Hydrogen Acceptors
7
Hydrogen Donors
4
Rotatable Bond Count
5
Polar Surface Area
133.52
Refractivity
79.62019999999998
Polarizability
34.540194374844354
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868986916885658
pKa (strongest acidic)
3.4382814121157828
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene glycosides
Direct Parent Name
Terpene glycosides
Alternative Parent Names
["Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Menthane monoterpenoids", "Monocyclic monoterpenoids", "Monosaccharides", "O-glucuronides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrans", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-o-glucuronide", "Acetal", "Alcohol", "Aliphatic heteromonocyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Glucuronic acid or derivatives", "Hydrocarbon derivative", "Hydroxy acid", "Monocyclic monoterpenoid", "Monosaccharide", "Monoterpenoid", "O-glucuronide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-menthane monoterpenoid", "Polyol", "Pyran", "Secondary alcohol", "Terpene glycoside"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Limonene Dihydroperillic acid glucuronide (trans-)humanurineNot AvailableNot AvailableNot AvailableC16H24O8344.147117733 Publications

Inter-Individual Variations Metabolism

No inter-individual variations available

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