ChemFOnt: Showing chemical card for 23-Hydroxybetulinic acid (CFc000225173)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:19 UTC

Chemfont ID

CFc000225173

Molecule Identification

Common Name

23-Hydroxybetulinic acid

Definition

Anemosapogenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Anemosapogenin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
23-Hydroxybetulinic acid	MeSH

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.71

Monoisotopic Molecular Weight

472.355260026

IUPAC Name

17-hydroxy-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

Traditional Name

17-hydroxy-18-(hydroxymethyl)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C12)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)

InChI Key

HXWLKAXCQLXHML-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
18-oxosteroid
18-hydroxysteroid
Hydroxysteroid
Oxosteroid
Steroid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	4.34	ALOGPS
logP	5.36	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.4 m³·mol⁻¹	ChemAxon
Polarizability	55.32 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

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

5318667

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 23-Hydroxybetulinic acid (CFc000225173)

MOL for CFc000225173 (23-Hydroxybetulinic acid)

3D MOL for CFc000225173 (23-Hydroxybetulinic acid)

3D SDF for CFc000225173 (23-Hydroxybetulinic acid)

3D-SDF for CFc000225173 (23-Hydroxybetulinic acid)

PDB for CFc000225173 (23-Hydroxybetulinic acid)

3D PDB for CFc000225173 (23-Hydroxybetulinic acid)

SMILES for CFc000225173 (23-Hydroxybetulinic acid)

INCHI for CFc000225173 (23-Hydroxybetulinic acid)

Structure for CFc000225173 (23-Hydroxybetulinic acid)

3D Structure for CFc000225173 (23-Hydroxybetulinic acid)