ChemFOnt: Showing chemical card for 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid (CFc000230040)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:16 UTC

Chemfont ID

CFc000230040

Molecule Identification

Common Name

1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid

Definition

1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran. Based on a literature review very few articles have been published on 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₂₈O₄

Average Molecular Weight

428.528

Monoisotopic Molecular Weight

428.198759382

IUPAC Name

1-[3-({[1,1'-biphenyl]-4-yl}methyl)-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]cyclopentane-1-carboxylic acid

Traditional Name

1-(3-{[1,1'-biphenyl]-4-ylmethyl}-4-hydroxy-3,4-dihydro-2H-1-benzopyran-7-yl)cyclopentane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(CC2=CC=C(C=C2)C2=CC=CC=C2)COC2=C1C=CC(=C2)C1(CCCC1)C(O)=O

InChI Identifier

InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)

InChI Key

KMNLXCBYBKHKSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as homoisoflavans. These are homoisoflavonoids with a structure based on the chromane system. Chromone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Homoisoflavonoids

Sub Class

Homoisoflavans

Direct Parent

Homoisoflavans

Alternative Parents

Substituents

Homoisoflavan
Biphenyl
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00047 g/L	ALOGPS
logP	4.93	ALOGPS
logP	5.86	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.94 m³·mol⁻¹	ChemAxon
Polarizability	48.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0250507

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10676303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15235356

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid (CFc000230040)

MOL for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D MOL for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D SDF for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D-SDF for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

PDB for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D PDB for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

SMILES for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

INCHI for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

Structure for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)

3D Structure for CFc000230040 (1-(3-(4-Phenylbenzyl)-4-hydroxychroman-7-yl)cyclopentane-1-carboxylic acid)