ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid (CFc000146936)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:50 UTC

Chemfont ID

CFc000146936

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-4-en-13-yl]oxy}oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₃₄H₄₈O₁₃

Average Molecular Weight

664.745

Monoisotopic Molecular Weight

664.309491606

IUPAC Name

3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C1CC(OC2OC(C(O)C(O)C2O)C(O)=O)C2C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C)C1CC2(C)OC2(C)C(O)O1

InChI Identifier

InChI=1S/C34H48O13/c1-13(18-12-31(3)33(5,47-31)29(42)44-18)16-11-17(43-28-25(39)23(37)24(38)26(45-28)27(40)41)22-14-10-21-34(46-21)20(36)7-6-19(35)32(34,4)15(14)8-9-30(16,22)2/h6-7,13-18,20-26,28-29,36-39,42H,8-12H2,1-5H3,(H,40,41)

InChI Key

VKDNBTMEPSZRTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Pregnane-skeleton
5,6-epoxysteroid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
1,4-dioxepane
Beta-hydroxy acid
Cyclohexenone
Dioxepane
Oxepane
Hydroxy acid
Monosaccharide
Pyran
Oxane
Secondary alcohol
Ketone
Hemiacetal
Acetal
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Carboxylic acid derivative
Dialkyl ether
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.43 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.75	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.27 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	159.28 m³·mol⁻¹	ChemAxon
Polarizability	69.36 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0166528

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-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid (CFc000146936)

MOL for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)

PDB for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)

Structure for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000146936 (3,4,5-trihydroxy-6-{[6-hydroxy-15-(1-{2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl}ethyl)-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-13-yl]oxy}oxane-2-carboxylic acid)