ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid (CFc000159712)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:47:50 UTC

Chemfont ID

CFc000159712

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₃₂O₉

Average Molecular Weight

428.478

Monoisotopic Molecular Weight

428.20463261

IUPAC Name

3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)C(=O)C=C(C)C)C1CCC(C)(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C21H32O9/c1-10(2)9-13(22)14(23)11(3)12-5-7-21(4,8-6-12)30-20-17(26)15(24)16(25)18(29-20)19(27)28/h5,7,9,11-12,14-18,20,23-26H,6,8H2,1-4H3,(H,27,28)

InChI Key

ABNCQVFJQVQJHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Acyloin
Alpha,beta-unsaturated ketone
Enone
Alpha-hydroxy ketone
Acryloyl-group
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.51 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.97	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.69 m³·mol⁻¹	ChemAxon
Polarizability	44.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0179304

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid (CFc000159712)

MOL for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000159712 (3,4,5-trihydroxy-6-{[4-(3-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1-methylcyclohex-2-en-1-yl]oxy}oxane-2-carboxylic acid)