ChemFOnt: Showing chemical card for 6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000128704)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:57:16 UTC

Chemfont ID

CFc000128704

Molecule Identification

Common Name

6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-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-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[4-(2-Carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₇H₃₂O₁₈

Average Molecular Weight

644.535

Monoisotopic Molecular Weight

644.15886419

IUPAC Name

6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1(O)C(=O)C=C(O)C(C(CC(O)=O)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=C1O

InChI Identifier

InChI=1S/C27H32O18/c28-7-12-16(33)17(34)20(37)24(44-12)27(42)13(30)6-11(29)15(23(27)39)10(5-14(31)32)8-1-3-9(4-2-8)43-26-21(38)18(35)19(36)22(45-26)25(40)41/h1-4,6,10,12,16-22,24,26,28-29,33-39,42H,5,7H2,(H,31,32)(H,40,41)

InChI Key

YWCHFUCCBNAOLG-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
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
3-phenylpropanoic-acid
C-glycosyl compound
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Hydroxy acid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Acyloin
Dicarboxylic acid or derivatives
Pyran
Oxane
Tertiary alcohol
Vinylogous acid
Ketone
Secondary alcohol
Cyclic ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Polyol
Enol
Ether
Acetal
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148295)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.04 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-4.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	321.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	141.93 m³·mol⁻¹	ChemAxon
Polarizability	59.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0148295

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-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000128704)

MOL for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000128704 (6-[4-(2-carboxy-1-{2,3,6-trihydroxy-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}ethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)