ChemFOnt: Showing chemical card for Pallidol (CFc000282854)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:35 UTC

Chemfont ID

CFc000282854

Molecule Identification

Common Name

Pallidol

Definition

Pallidol is a member of the class of compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Pallidol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pallidol can be found in grape wine, which makes pallidol a potential biomarker for the consumption of this food product. Pallidol is a resveratrol dimer. It can be found in red wine, in Cissus pallida or in Parthenocissus laetevirens .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂O₆

Average Molecular Weight

454.4707

Monoisotopic Molecular Weight

454.141638436

IUPAC Name

8,16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10(15),11,13-hexaene-4,6,12,14-tetrol

Traditional Name

pallidol

CAS Registry Number

105037-88-5

SMILES

OC1=CC=C(C=C1)C1C2C(C(C3=C(O)C=C(O)C=C23)C2=CC=C(O)C=C2)C2=C1C(O)=CC(O)=C2

InChI Identifier

InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H

InChI Key

YNVJOQCPHWKWSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303338)

Food

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)
Red wine (FooDB: FOOD00911)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.71	ALOGPS
logP	5.31	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.94 m³·mol⁻¹	ChemAxon
Polarizability	47.85 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303338

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011283

KNApSAcK ID

Not Available

Chemspider ID

57566600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57518717

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pallidol (CFc000282854)

MOL for CFc000282854 (Pallidol)

3D MOL for CFc000282854 (Pallidol)

3D SDF for CFc000282854 (Pallidol)

3D-SDF for CFc000282854 (Pallidol)

PDB for CFc000282854 (Pallidol)

3D PDB for CFc000282854 (Pallidol)

SMILES for CFc000282854 (Pallidol)

INCHI for CFc000282854 (Pallidol)

Structure for CFc000282854 (Pallidol)

3D Structure for CFc000282854 (Pallidol)