Indole-3-carbinol
precursor
Showing entry for Indole-3-carbinol
Identification
- PhytoHub ID
- PHUB002320
- Name
- Indole-3-carbinol
- Systematic Name
- 1H-indol-3-ylmethanol
- Synonyms
- 1H-indol-3-ylmethanol
- 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
Structure for Indole-3-carbinol
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
- Miscellaneous N-containing compounds
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 Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Broccoli glucosinolates | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
| Kale and daikon radish glucosinolates | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
| Glucobrassicin | N-containing compounds | Glucosinolates | Not Available | Show 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 Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found