ChemFOnt: Showing chemical card for Oleanolic acid 3-[glucosyl-(1->4)-xyloside] (CFc000017344)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:17 UTC

Chemfont ID

CFc000017344

Molecule Identification

Common Name

Oleanolic acid 3-[glucosyl-(1->4)-xyloside]

Definition

Oleanolic acid 3-[glucosyl-(1->4)-xyloside] is found in pulses. Oleanolic acid 3-[glucosyl-(1->4)-xyloside] is a constituent of the stems of Pisum sativum (pea)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Oleanolate 3-[glucosyl-(1->4)-xyloside]	Generator
10-[(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₁H₆₆O₁₂

Average Molecular Weight

750.9555

Monoisotopic Molecular Weight

750.455427576

IUPAC Name

10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

215171-28-1

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)

InChI Key

LYHMQMDZVIXWAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036357)

Source

Endogenous

Endogenous (HMDB: HMDB0036357)

Plant

Fabaceae (HMDB: HMDB0036357)

Animal

Animal (HMDB: HMDB0036357)

Exogenous

Food

Food (HMDB: HMDB0036357)

Pulse

Pea

Common pea (FooDB: FOOD00141)

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0036357)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036357)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036357)

Lipid metabolism pathway (HMDB: HMDB0036357)

Cellular process

Cell signaling (HMDB: HMDB0036357)

Biochemical process

Lipid transport (HMDB: HMDB0036357)

Role

Biological role

Energy source (HMDB: HMDB0036357)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036357)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.68	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.49 m³·mol⁻¹	ChemAxon
Polarizability	84.32 Å³	ChemAxon
Number of Rings	7	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

HMDB0036357

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015232

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

13993779

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Oleanolic acid 3-[glucosyl-(1->4)-xyloside] (CFc000017344)

MOL for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D MOL for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D SDF for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D-SDF for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

PDB for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D PDB for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

SMILES for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

INCHI for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

Structure for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])

3D Structure for CFc000017344 (Oleanolic acid 3-[glucosyl-(1->4)-xyloside])