Identification

PhytoHub ID
PHUB002320
Name
Indole-3-carbinol
Systematic Name
1H-indol-3-ylmethanol
Synonyms
  • 3-hydroxymethylindole
  • 3-indolylcarbinol
  • indole-3-methanol
CAS Number
700-06-1
Average Mass
147.177
Monoisotopic Mass
147.068413914
Chemical Formula
C9H9NO
IUPAC Name
(1H-indol-3-yl)methanol
InChI Key
IVYPNXXAYMYVSP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
SMILES
OCC1=CNC2=CC=CC=C12
Structure

Calculated Properties

Solubility (ALOGPS)
3.75e+00 g/l
LogS (ALOGPS)
-1.59
LogP (ALOGPS)
1.66
Hydrogen Acceptors
1
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
36.019999999999996
Refractivity
43.96039999999999
Polarizability
15.86753202927834
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.7165363605434028
pKa (strongest acidic)
15.095988794293698
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Glucosinolate and isothiocyanate metabolites
Metabolite Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Broccoli glucosinolatesN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical
Kale and daikon radish glucosinolatesNot AvailableNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Indoles and derivatives
Super-class
Organoheterocyclic compounds
Sub-class
Indoles
Direct Parent Name
3-alkylindoles
Alternative Parent Names
["Aromatic alcohols", "Azacyclic compounds", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds", "Primary alcohols", "Substituted pyrroles"]
External Descriptor Annotations
["an indole-phytolexin", "indolyl alcohol"]
Substituent Names
["3-alkylindole", "Alcohol", "Aromatic alcohol", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Primary alcohol", "Pyrrole", "Substituted pyrrole"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow
CauliflowerVegetables, Cabbages PublicationsShow
Common cabbageVegetables, Cabbages PublicationsShow

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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Broccoli glucosinolates Indole-3-carbinolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC9H9NO147.068413914 Detailed Intervention Studies
Kale and daikon radish glucosinolates Indole-3-carbinolNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC9H9NO147.068413914 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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