4-Hydroxycoumarin
precursor
Showing entry for 4-Hydroxycoumarin
Identification
- PhytoHub ID
- PHUB000233
- Name
- 4-Hydroxycoumarin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 150.177
- Monoisotopic Mass
- 150.068079562
- Chemical Formula
- C9H10O2
- IUPAC Name
- 4-[(1E)-3-hydroxyprop-1-en-1-yl]phenol
- InChI Key
- PTNLHDGQWUGONS-OWOJBTEDSA-N
- InChI Identifier
InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+
- SMILES
OC\C=C\C1=CC=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 6.97e+00 g/l
- LogS (ALOGPS)
- -1.33
- LogP (ALOGPS)
- 1.55
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 45.1734
- Polarizability
- 16.34932935620226
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.5262025042442593
- pKa (strongest acidic)
- 9.510114196257495
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Coumarins and Furanocoumarins
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamyl alcohols
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Cinnamyl alcohols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Hydrocarbon derivatives", "Primary alcohols", "Styrenes"]
- External Descriptor Annotations
- ["4-hydroxycinnamyl alcohol", "Paracoumaryl alcohol derivatives", "phenols", "phenylpropanoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Aromatic homomonocyclic compound", "Benzenoid", "Cinnamyl alcohol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Primary alcohol", "Styrene"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available