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
Similar Structures

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 in Metabolism

No data on inter-individual variations available

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