ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid (CFc000145162)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:48 UTC

Chemfont ID

CFc000145162

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0,]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₆₂O₁₁

Average Molecular Weight

730.936

Monoisotopic Molecular Weight

730.429212816

IUPAC Name

3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0^{1,5}]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C12C(=O)C(CC=C(C)C)C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C41H62O11/c1-21(2)13-12-18-39(11)25(16-14-22(3)4)19-40-20-27(38(9,10)52-36-30(44)28(42)29(43)31(51-36)35(47)48)50-34(40)26(17-15-23(5)6)33(46)41(39,37(40)49)32(45)24(7)8/h13-15,24-31,34,36,42-44H,12,16-20H2,1-11H3,(H,47,48)

InChI Key

XWDMRYJBSNWUFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

O-glucuronide
1-o-glucuronide
Glycosyl compound
O-glycosyl compound
Monoterpenoid
Beta-hydroxy acid
Hydroxy acid
Pyran
Monosaccharide
Oxane
Tetrahydrofuran
Ketone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
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	0.0091 g/L	ALOGPS
logP	4.26	ALOGPS
logP	6.98	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	196.39 m³·mol⁻¹	ChemAxon
Polarizability	80.81 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

HMDB0164754

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-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid (CFc000145162)

MOL for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000145162 (3,4,5-trihydroxy-6-({2-[9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-7,12-dioxo-4-oxatricyclo[6.3.1.0¹,⁵]dodecan-3-yl]propan-2-yl}oxy)oxane-2-carboxylic acid)