Identification

PhytoHub ID
PHUB000328
Name
Isorhapontigenin
Systematic Name
Not Available
Synonyms
  • 4,3′,5′-Trihydroxy-3-methoxystilbene
  • ISOR
CAS Number
Not Available
Average Mass
258.273
Monoisotopic Mass
258.089208931
Chemical Formula
C15H14O4
IUPAC Name
isorhapontigenin
InChI Key
ANNNBEZJTNCXHY-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+
SMILES
COC1=C(O)C=CC(\C=C\C2=CC(O)=CC(O)=C2)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.66e-02 g/l
LogS (ALOGPS)
-3.74
LogP (ALOGPS)
2.64
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
69.92
Refractivity
73.9187
Polarizability
27.477170816306103
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.893862070232189
pKa (strongest acidic)
8.594213648115653
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Stilbenes
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Stilbenes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Phenoxy compounds", "Resorcinols", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Resorcinol", "Stilbene", "Styrene"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Piceatannol Isorhapontigeninratplasma, urinehost metabolismC15H14O4258.089208931 Publications
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