ChemFOnt: Showing chemical card for 2alpha-Hydroxypyracrenic acid (CFc000011006)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:37 UTC

Chemfont ID

CFc000011006

Molecule Identification

Common Name

2alpha-Hydroxypyracrenic acid

Definition

2alpha-Hydroxypyracrenic acid is found in fruits. 2alpha-Hydroxypyracrenic acid is a constituent of Zizyphus jujuba (Chinese date)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2a-Hydroxypyracrenate	Generator
2a-Hydroxypyracrenic acid	Generator
2alpha-Hydroxypyracrenate	Generator
2Α-hydroxypyracrenate	Generator
2Α-hydroxypyracrenic acid	Generator
17-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylate	Generator

Chemical Formula

C₃₉H₅₄O₇

Average Molecular Weight

634.8419

Monoisotopic Molecular Weight

634.386954082

IUPAC Name

17-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

Traditional Name

17-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-16-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

CAS Registry Number

182682-96-8

SMILES

CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)\C=C\C6=CC(O)=C(O)C=C6)C(C)(C)C5CCC34C)C12)C(O)=O

InChI Identifier

InChI=1S/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+

InChI Key

AWDJEUILTFQWKH-UKTHLTGXSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029780)

Source

Endogenous

Endogenous (HMDB: HMDB0029780)

Plant

Plant (HMDB: HMDB0029780)

Animal

Animal (HMDB: HMDB0029780)

Exogenous

Food

Food (HMDB: HMDB0029780)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029780)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029780)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029780)

Lipid metabolism pathway (HMDB: HMDB0029780)

Cellular process

Cell signaling (HMDB: HMDB0029780)

Biochemical process

Lipid transport (HMDB: HMDB0029780)

Role

Biological role

Energy source (HMDB: HMDB0029780)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029780)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	6.05	ALOGPS
logP	7.99	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.52 m³·mol⁻¹	ChemAxon
Polarizability	72.67 Å³	ChemAxon
Number of Rings	6	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

HMDB0029780

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000987

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

131750901

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2alpha-Hydroxypyracrenic acid (CFc000011006)

MOL for CFc000011006 (2alpha-Hydroxypyracrenic acid)

3D MOL for CFc000011006 (2alpha-Hydroxypyracrenic acid)

3D SDF for CFc000011006 (2alpha-Hydroxypyracrenic acid)

3D-SDF for CFc000011006 (2alpha-Hydroxypyracrenic acid)

PDB for CFc000011006 (2alpha-Hydroxypyracrenic acid)

3D PDB for CFc000011006 (2alpha-Hydroxypyracrenic acid)

SMILES for CFc000011006 (2alpha-Hydroxypyracrenic acid)

INCHI for CFc000011006 (2alpha-Hydroxypyracrenic acid)

Structure for CFc000011006 (2alpha-Hydroxypyracrenic acid)

3D Structure for CFc000011006 (2alpha-Hydroxypyracrenic acid)