ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid (CFc000142803)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:47 UTC

Chemfont ID

CFc000142803

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-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 3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₆₄O₂₁

Average Molecular Weight

892.942

Monoisotopic Molecular Weight

892.394009081

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CCC(C)(OC1OC(COC(=O)CC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O)C=C)=C(/C)CC\C([H])=C(/C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C41H64O21/c1-6-41(5,15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)18-57-38-33(51)29(47)27(45)23(17-42)58-38)62-40-35(53)30(48)28(46)24(59-40)19-56-25(43)16-26(44)60-39-34(52)31(49)32(50)36(61-39)37(54)55/h6,10,13-14,23-24,27-36,38-40,42,45-53H,1,7-9,11-12,15-19H2,2-5H3,(H,54,55)/b20-10-,21-14+,22-13+

InChI Key

DQKPWWLXWSVZMA-AFAFYZGOSA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Oxane
Hydroxy acid
Pyran
1,3-dicarbonyl compound
Fatty acyl
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
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	0.17 g/L	ALOGPS
logP	0.18	ALOGPS
logP	-0.47	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	-3.7	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	24	ChemAxon
Refractivity	212.21 m³·mol⁻¹	ChemAxon
Polarizability	90.63 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

HMDB0162395

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-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid (CFc000142803)

MOL for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)

PDB for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)

Structure for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000142803 (3,4,5-trihydroxy-6-({3-oxo-3-[(3,4,5-trihydroxy-6-{[(6E,10Z,14E)-3,7,11,15-tetramethyl-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-1,6,10,14-tetraen-3-yl]oxy}oxan-2-yl)methoxy]propanoyl}oxy)oxane-2-carboxylic acid)