ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid (CFc000143481)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:57 UTC

Chemfont ID

CFc000143481

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-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 3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₃₀H₃₈O₁₁

Average Molecular Weight

574.623

Monoisotopic Molecular Weight

574.241412044

IUPAC Name

3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxochromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C(CCC2(C)OC2COC2=CC3=C(C=CC(=O)O3)C=C2)C(C)(C)C(CC1)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C30H38O11/c1-15-5-9-20(39-28-25(34)23(32)24(33)26(40-28)27(35)36)29(2,3)18(15)11-12-30(4)21(41-30)14-37-17-8-6-16-7-10-22(31)38-19(16)13-17/h6-8,10,13,20-21,23-26,28,32-34H,5,9,11-12,14H2,1-4H3,(H,35,36)

InChI Key

UMRBVGUSMYSDJD-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
Sesquiterpenoid
Megastigmane sesquiterpenoid
Cyclofarsesane sesquiterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Coumarin
1-benzopyran
Benzopyran
Pyranone
Alkyl aryl ether
Beta-hydroxy acid
Pyran
Oxane
Benzenoid
Hydroxy acid
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Polyol
Dialkyl ether
Oxirane
Monocarboxylic acid or derivatives
Acetal
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.073 g/L	ALOGPS
logP	2.69	ALOGPS
logP	2.48	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.04 m³·mol⁻¹	ChemAxon
Polarizability	60.98 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0163073

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-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid (CFc000143481)

MOL for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000143481 (3,4,5-trihydroxy-6-({2,2,4-trimethyl-3-[2-(2-methyl-3-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}oxiran-2-yl)ethyl]cyclohex-3-en-1-yl}oxy)oxane-2-carboxylic acid)