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
p-coumaryl alcohol
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

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

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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