ChemFOnt: Showing chemical card for Furost-5-ene-3beta,22,26-triol (CFc000282545)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:00 UTC

Chemfont ID

CFc000282545

Molecule Identification

Common Name

Furost-5-ene-3beta,22,26-triol

Definition

Furost-5-ene-3beta,22,26-triol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Furost-5-ene-3beta,22,26-triol can be found in fenugreek, which makes furost-5-ene-3beta,22,26-triol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Furost-5-ene-3b,22,26-triol	Generator
Furost-5-ene-3β,22,26-triol	Generator

Chemical Formula

C₂₆H₄₂O₄

Average Molecular Weight

418.6093

Monoisotopic Molecular Weight

418.308309832

IUPAC Name

(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol

Traditional Name

(6R,7S,9S,13R,16S)-6-(4-hydroxybutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-ene-6,16-diol

CAS Registry Number

None

SMILES

C[C@H]1C2C(CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]1(O)CCCCO

InChI Identifier

InChI=1S/C26H42O4/c1-16-23-22(30-26(16,29)10-4-5-13-27)15-21-19-7-6-17-14-18(28)8-11-24(17,2)20(19)9-12-25(21,23)3/h6,16,18-23,27-29H,4-5,7-15H2,1-3H3/t16-,18-,19?,20?,21?,22?,23?,24-,25-,26+/m0/s1

InChI Key

DJVDLKHAJBHWLE-MWIJGBPOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furostanes and derivatives. Furostanes and derivatives are compounds containing or derived from the steroid parent furostane, which is a 16b,22-epoxycholestane derivative, the extra ring being labeled as\nring E.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Furostanes and derivatives

Direct Parent

Furostanes and derivatives

Alternative Parents

Substituents

Furostane-skeleton
22-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Tetrahydrofuran
Cyclic alcohol
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303029)

Food

Herb and spice

Herb

Fenugreek (FooDB: FOOD00186)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.71	ALOGPS
logP	3.4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.3 m³·mol⁻¹	ChemAxon
Polarizability	50.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303029

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007358

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157010020

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Furost-5-ene-3beta,22,26-triol (CFc000282545)

MOL for CFc000282545 (Furost-5-ene-3beta,22,26-triol)

3D MOL for CFc000282545 (Furost-5-ene-3beta,22,26-triol)

3D SDF for CFc000282545 (Furost-5-ene-3beta,22,26-triol)

3D-SDF for CFc000282545 (Furost-5-ene-3beta,22,26-triol)

PDB for CFc000282545 (Furost-5-ene-3beta,22,26-triol)

3D PDB for CFc000282545 (Furost-5-ene-3beta,22,26-triol)

SMILES for CFc000282545 (Furost-5-ene-3beta,22,26-triol)

INCHI for CFc000282545 (Furost-5-ene-3beta,22,26-triol)

Structure for CFc000282545 (Furost-5-ene-3beta,22,26-triol)

3D Structure for CFc000282545 (Furost-5-ene-3beta,22,26-triol)