ChemFOnt: Showing chemical card for 6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000126761)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:54:16 UTC

Chemfont ID

CFc000126761

Molecule Identification

Common Name

6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on 6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₃₀O₁₁

Average Molecular Weight

530.526

Monoisotopic Molecular Weight

530.178811786

IUPAC Name

6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{[2,6-dimethyl-8-({7-oxofuro[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(CCC=C(C)COC1OC(C(O)C(O)C1O)C(O)=O)=CCOC1=C2C=COC2=CC2=C1C=CC(=O)O2

InChI Identifier

InChI=1S/C27H30O11/c1-14(4-3-5-15(2)13-36-27-23(31)21(29)22(30)25(38-27)26(32)33)8-10-35-24-16-6-7-20(28)37-19(16)12-18-17(24)9-11-34-18/h5-9,11-12,21-23,25,27,29-31H,3-4,10,13H2,1-2H3,(H,32,33)

InChI Key

POWRMLVNVPOZKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Terpene lactone
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Furanocoumarin
Linear furanocoumarin
1-o-glucuronide
O-glucuronide
Psoralen
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Coumarin
1-benzopyran
Benzopyran
Monoterpenoid
Aromatic monoterpenoid
Benzofuran
Alkyl aryl ether
Beta-hydroxy acid
Pyranone
Oxane
Benzenoid
Monosaccharide
Fatty acyl
Hydroxy acid
Pyran
Furan
Heteroaromatic compound
Secondary alcohol
Lactone
Ether
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0146352)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.07	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.83 m³·mol⁻¹	ChemAxon
Polarizability	54.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0146352

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 6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000126761)

MOL for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000126761 (6-{[2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)octa-2,6-dien-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)