Identification

PhytoHub ID
PHUB000980
Name
Cuminaldehyde metabolite 5
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
cuminol
InChI Key
OIGWAXDAPKFNCQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3
SMILES
CC(C)C1=CC=C(CO)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
6.51e-01 g/l
LogS (ALOGPS)
-2.36
LogP (ALOGPS)
2.63
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
20.23
Refractivity
47.0647
Polarizability
17.95026483725292
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.7770259982345573
pKa (strongest acidic)
15.049780525298225
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
CuminaldehydeTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Aromatic monoterpenoids
Alternative Parent Names
["Aromatic alcohols", "Benzyl alcohols", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Phenylpropanes", "Primary alcohols"]
External Descriptor Annotations
["Cyclic monoterpenes", "a small molecule", "benzyl alcohols"]
Substituent Names
["Alcohol", "Aromatic alcohol", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzyl alcohol", "Cumene", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenylpropane", "Primary alcohol"]

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
CuminaldehydeCuminHerbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Cuminaldehyde Cuminaldehyde metabolite 5rabbiturineNot AvailableC10H14O150.104465071 Publications
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