Showing chemical card for 6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000142791)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:46 UTC

Chemfont ID

CFc000142791

Molecule Identification

Common Name

Definition

6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic 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 6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

MOL for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D MOL for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D SDF for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D-SDF for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

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PDB for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D PDB for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

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SMILES for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

[H]\C(CC\C(C)=C(/[H])CCC(C)(O)C=C)=C(/C)CCC([H])=C(C)COC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

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INCHI for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

InChI=1S/C44H72O22/c1-7-44(6,58)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)18-59-42-37(32(52)28(48)25(63-42)19-60-40-34(54)29(49)26(46)23(5)61-40)66-43-38(31(51)27(47)24(17-45)62-43)65-41-35(55)30(50)33(53)36(64-41)39(56)57/h7,11,14-15,23-38,40-43,45-55,58H,1,8-10,12-13,16-19H2,2-6H3,(H,56,57)/b20-11-,21-15+,22-14+

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Structure for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

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3D Structure for CFc000142791 (6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Synonyms

Value	Source
6-({2-[(4,5-dihydroxy-2-{[(6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₄H₇₂O₂₂

Average Molecular Weight

953.038

Monoisotopic Molecular Weight

952.451523958

IUPAC Name

6-({2-[(4,5-dihydroxy-2-{[(2E,6Z,10E)-14-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CCC(C)(O)C=C)=C(/C)CCC([H])=C(C)COC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C44H72O22/c1-7-44(6,58)16-10-15-21(3)12-8-11-20(2)13-9-14-22(4)18-59-42-37(32(52)28(48)25(63-42)19-60-40-34(54)29(49)26(46)23(5)61-40)66-43-38(31(51)27(47)24(17-45)62-43)65-41-35(55)30(50)33(53)36(64-41)39(56)57/h7,11,14-15,23-38,40-43,45-55,58H,1,8-10,12-13,16-19H2,2-6H3,(H,56,57)/b20-11-,21-15+,22-14+

InChI Key

AOVYVIXTJGJPQB-IDGBGVIZSA-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

Oligosaccharides
Diterpenoids
O-glucuronides
Alkyl glycosides
O-glycosyl compounds
Beta hydroxy acids and derivatives
Pyrans
Oxanes
Tertiary alcohols
Secondary alcohols
Polyols
Monocarboxylic acids and derivatives
Acetals
Carboxylic acids
Oxacyclic compounds
Primary alcohols
Hydrocarbon derivatives
Carbonyl compounds
Organic oxides

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Beta-hydroxy acid
Pyran
Fatty acyl
Oxane
Hydroxy acid
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	0.74 g/L	ALOGPS
logP	0.31	ALOGPS
logP	-1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.9 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	227.56 m³·mol⁻¹	ChemAxon
Polarizability	98.4 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

HMDB0162383

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