ChemFOnt: Showing chemical card for {[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid (CFc000156391)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:22 UTC

Chemfont ID

CFc000156391

Molecule Identification

Common Name

{[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid

Definition

{[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on {[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonate	Generator
{[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulphonate	Generator
{[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₄₂H₇₀O₁₆S

Average Molecular Weight

863.07

Monoisotopic Molecular Weight

862.438457348

IUPAC Name

{[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid

Traditional Name

[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(COS(O)(=O)=O)CCC3(C)C(=CCC4C5(C)CC(OC6OC(CO)C(O)C(O)C6O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C42H70O16S/c1-37(2)12-14-42(20-54-59(51,52)53)15-13-40(6)21(22(42)16-37)8-9-27-39(5)17-23(55-35-32(49)30(47)28(45)24(18-43)56-35)34(38(3,4)26(39)10-11-41(27,40)7)58-36-33(50)31(48)29(46)25(19-44)57-36/h8,22-36,43-50H,9-20H2,1-7H3,(H,51,52,53)

InChI Key

HXHPZPVAGRQVFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.27 g/L	ALOGPS
logP	1.09	ALOGPS
logP	0.42	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	262.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	209.86 m³·mol⁻¹	ChemAxon
Polarizability	92.26 Å³	ChemAxon
Number of Rings	7	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

HMDB0175983

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 {[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid (CFc000156391)

MOL for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)

3D MOL for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)

3D SDF for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)

3D-SDF for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)

PDB for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)

3D PDB for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)

SMILES for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)

INCHI for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)

Structure for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)

3D Structure for CFc000156391 ({[2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl]methoxy}sulfonic acid)