ChemFOnt: Showing chemical card for Echinocystic acid (CFc000231222)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:25 UTC

Chemfont ID

CFc000231222

Molecule Identification

Common Name

Echinocystic acid

Definition

Echinocystic acid, also known as echinocystate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Echinocystic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Echinocystate	Generator

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

5,10-dihydroxy-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

5,10-dihydroxy-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

510-30-5

SMILES

CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)

InChI Key

YKOPWPOFWMYZJZ-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
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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 (HMDB: HMDB0251690)

Food

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	5.83	ALOGPS
logP	5.36	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	-0.84	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	1	ChemAxon
Refractivity	135.14 m³·mol⁻¹	ChemAxon
Polarizability	55.91 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

HMDB0251690

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013007

KNApSAcK ID

C00003516

Chemspider ID

3161445

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3939968

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Echinocystic acid (CFc000231222)

MOL for CFc000231222 (Echinocystic acid)

3D MOL for CFc000231222 (Echinocystic acid)

3D SDF for CFc000231222 (Echinocystic acid)

3D-SDF for CFc000231222 (Echinocystic acid)

PDB for CFc000231222 (Echinocystic acid)

3D PDB for CFc000231222 (Echinocystic acid)

SMILES for CFc000231222 (Echinocystic acid)

INCHI for CFc000231222 (Echinocystic acid)

Structure for CFc000231222 (Echinocystic acid)

3D Structure for CFc000231222 (Echinocystic acid)