ChemFOnt: Showing chemical card for Cyclopassifloic acid D (CFc000016937)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:06:43 UTC

Chemfont ID

CFc000016937

Molecule Identification

Common Name

Cyclopassifloic acid D

Definition

Cyclopassifloic acid D is found in fruits. Cyclopassifloic acid D is a constituent of Passiflora edulis (passion fruit)

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
g-Glutamyl-S-methylcysteinyl-b-alanine	Generator
Γ-glutamyl-S-methylcysteinyl-β-alanine	Generator
4,6-Dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate	Generator
Cyclopassifloate D	Generator

Chemical Formula

C₃₀H₄₈O₆

Average Molecular Weight

504.6985

Monoisotopic Molecular Weight

504.345089268

IUPAC Name

4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

Traditional Name

4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

CAS Registry Number

292167-37-4

SMILES

CC(C)C(=O)CC(O)C(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O

InChI Identifier

InChI=1S/C30H48O6/c1-16(2)19(31)13-20(32)17(3)18-9-10-27(5)21-7-8-22-28(6,25(35)36)23(33)14-24(34)30(22)15-29(21,30)12-11-26(18,27)4/h16-18,20-24,32-34H,7-15H2,1-6H3,(H,35,36)

InChI Key

ULQMFCLUVWBZLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Beta amino acid or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Fatty amide
N-acyl-amine
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Thioether
Carboxylic acid
Sulfenyl compound
Dialkylthioether
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0035948)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0035948)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035948)

Source

Endogenous

Endogenous (HMDB: HMDB0035948)

Plant

Plant (HMDB: HMDB0035948)

Animal

Animal (HMDB: HMDB0035948)

Exogenous

Food

Food (HMDB: HMDB0035948)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035948)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035948)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035948)

Lipid metabolism pathway (HMDB: HMDB0035948)

Cellular process

Cell signaling (HMDB: HMDB0035948)

Biochemical process

Lipid transport (HMDB: HMDB0035948)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035948)

Molecular messenger

Signaling molecule (HMDB: HMDB0035948)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035948)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0094 g/L	ALOGPS
logP	3.59	ALOGPS
logP	3.77	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136.48 m³·mol⁻¹	ChemAxon
Polarizability	57.74 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019111

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 Cyclopassifloic acid D (CFc000016937)

MOL for CFc000016937 (Cyclopassifloic acid D)

3D MOL for CFc000016937 (Cyclopassifloic acid D)

3D SDF for CFc000016937 (Cyclopassifloic acid D)

3D-SDF for CFc000016937 (Cyclopassifloic acid D)

PDB for CFc000016937 (Cyclopassifloic acid D)

3D PDB for CFc000016937 (Cyclopassifloic acid D)

SMILES for CFc000016937 (Cyclopassifloic acid D)

INCHI for CFc000016937 (Cyclopassifloic acid D)

Structure for CFc000016937 (Cyclopassifloic acid D)

3D Structure for CFc000016937 (Cyclopassifloic acid D)