ChemFOnt: Showing chemical card for {[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid (CFc000149843)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:02 UTC

Chemfont ID

CFc000149843

Molecule Identification

Common Name

Definition

{[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on {[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonate	Generator
{[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulphonate	Generator
{[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₃₈H₆₂O₂₁S

Average Molecular Weight

886.95

Monoisotopic Molecular Weight

886.35043019

IUPAC Name

{[(2Z,6Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid

Traditional Name

[(2Z,6Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(CC\C(C)=C(\[H])CCC(C)(OC1OC(CO)C(O)C(O)C1O)C=C)=C(C)CC(OS(O)(=O)=O)C(\[H])=C(\C)C(=O)OC1C(O)C(O)C(C)OC1OCC1OC(O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H62O21S/c1-7-38(6,58-36-32(47)29(44)26(41)23(16-39)56-36)13-9-12-18(2)10-8-11-19(3)14-22(59-60(50,51)52)15-20(4)34(48)57-33-30(45)25(40)21(5)54-37(33)53-17-24-27(42)28(43)31(46)35(49)55-24/h7,11-12,15,21-33,35-37,39-47,49H,1,8-10,13-14,16-17H2,2-6H3,(H,50,51,52)/b18-12-,19-11-,20-15-

InChI Key

JGRLLQNIGUZWOP-RMUMMGFXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Sulfuric acid ester
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	-2.2	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	338.35 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	206.75 m³·mol⁻¹	ChemAxon
Polarizability	89.84 Å³	ChemAxon
Number of Rings	3	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

HMDB0169435

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 {[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid (CFc000149843)

MOL for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)

3D MOL for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)

3D SDF for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)

3D-SDF for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)

PDB for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)

3D PDB for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)

SMILES for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)

INCHI for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)

Structure for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)

3D Structure for CFc000149843 ({[(2Z,10Z)-1-({4,5-dihydroxy-6-methyl-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxan-3-yl}oxy)-2,6,10,14-tetramethyl-1-oxo-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraen-4-yl]oxy}sulfonic acid)