Identification

PhytoHub ID
PHUB000998
Name
Perillyl glycine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
223.272
Monoisotopic Mass
223.120843411
Chemical Formula
C12H17NO3
IUPAC Name
{[4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]formamido}acetic acid
InChI Key
BDECPMREPJQCEB-UHFFFAOYNA-N
InChI Identifier
InChI=1/C12H17NO3/c1-8(2)9-3-5-10(6-4-9)12(16)13-7-11(14)15/h5,9H,1,3-4,6-7H2,2H3,(H,13,16)(H,14,15)
SMILES
CC(=C)C1CCC(=CC1)C(=O)NCC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.22e+00 g/l
LogS (ALOGPS)
-2.26
LogP (ALOGPS)
1.55
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
66.4
Refractivity
61.001
Polarizability
23.87482688467307
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-0.3160409913127255
pKa (strongest acidic)
3.863860868748523
Number of Rings
1
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 Perillyl glycinedog rabbit raturineNot AvailableC12H17NO3223.120843411 Publications
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