ChemFOnt: Showing chemical card for 6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165737)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:24 UTC

Chemfont ID

CFc000165737

Molecule Identification

Common Name

Definition

6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]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-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₆H₇₀O₁₂

Average Molecular Weight

815.054

Monoisotopic Molecular Weight

814.486727694

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(COC(=O)CCCCC(=O)CC1C(CC(O)C1\C([H])=C(/[H])C(O)CCCCC)OC1OC(C(O)C(O)C1O)C(O)=O)=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C46H70O12/c1-7-8-9-17-32(47)21-22-34-35(38(28-37(34)49)57-45-42(53)40(51)41(52)43(58-45)44(54)55)27-33(48)18-10-11-19-39(50)56-26-24-30(3)15-12-14-29(2)20-23-36-31(4)16-13-25-46(36,5)6/h12,14-15,20-24,32,34-35,37-38,40-43,45,47,49,51-53H,7-11,13,16-19,25-28H2,1-6H3,(H,54,55)/b15-12?,22-21+,23-20+,29-14?,30-24?

InChI Key

LQSMROXXDOLEIV-CIMSQKIASA-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
Prostaglandin skeleton
Wax monoester skeleton
Wax ester
Eicosanoid
Retinoid skeleton
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Alkyl glycoside
Fatty alcohol ester
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Cyclopentanol
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Oxane
Monosaccharide
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Acetal
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
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	0.0062 g/L	ALOGPS
logP	4.97	ALOGPS
logP	5.7	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	226.71 m³·mol⁻¹	ChemAxon
Polarizability	93.32 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

HMDB0185467

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 6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000165737)

MOL for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000165737 (6-{[2-(7-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-2,7-dioxoheptyl)-4-hydroxy-3-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)