ChemFOnt: Showing chemical card for Cyclopassifloic acid E (CFc000017285)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:11 UTC

Chemfont ID

CFc000017285

Molecule Identification

Common Name

Cyclopassifloic acid E

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cyclopassifloate e	Generator
4,6,14-Trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylate	Generator

Chemical Formula

C₃₁H₅₂O₈

Average Molecular Weight

552.7398

Monoisotopic Molecular Weight

552.36621864

IUPAC Name

4,6,14-trihydroxy-7,12,16-trimethyl-15-[2,5,6-trihydroxy-5-(propan-2-yl)hexan-2-yl]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

Traditional Name

4,6,14-trihydroxy-7,12,16-trimethyl-15-(2,5,6-trihydroxy-5-isopropylhexan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

CAS Registry Number

301540-74-9

SMILES

CC(C)C(O)(CO)CCC(C)(O)C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)C(O)CC(O)C4(C)C(O)=O

InChI Identifier

InChI=1S/C31H52O8/c1-17(2)30(39,16-32)12-10-27(5,38)23-18(33)14-26(4)19-7-8-20-28(6,24(36)37)21(34)13-22(35)31(20)15-29(19,31)11-9-25(23,26)3/h17-23,32-35,38-39H,7-16H2,1-6H3,(H,36,37)

InChI Key

DXAVXXNAJINCIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036298)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0036298)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036298)

Source

Endogenous

Endogenous (HMDB: HMDB0036298)

Plant

Plant (HMDB: HMDB0036298)

Animal

Animal (HMDB: HMDB0036298)

Exogenous

Food

Food (HMDB: HMDB0036298)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036298)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036298)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036298)

Lipid metabolism pathway (HMDB: HMDB0036298)

Cellular process

Cell signaling (HMDB: HMDB0036298)

Biochemical process

Lipid transport (HMDB: HMDB0036298)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036298)

Molecular messenger

Signaling molecule (HMDB: HMDB0036298)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036298)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	1.56	ALOGPS
logP	1.11	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	158.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.4 m³·mol⁻¹	ChemAxon
Polarizability	62.2 Å³	ChemAxon
Number of Rings	5	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

HMDB0036298

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015165

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

73801614

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cyclopassifloic acid E (CFc000017285)

MOL for CFc000017285 (Cyclopassifloic acid E)

3D MOL for CFc000017285 (Cyclopassifloic acid E)

3D SDF for CFc000017285 (Cyclopassifloic acid E)

3D-SDF for CFc000017285 (Cyclopassifloic acid E)

PDB for CFc000017285 (Cyclopassifloic acid E)

3D PDB for CFc000017285 (Cyclopassifloic acid E)

SMILES for CFc000017285 (Cyclopassifloic acid E)

INCHI for CFc000017285 (Cyclopassifloic acid E)

Structure for CFc000017285 (Cyclopassifloic acid E)

3D Structure for CFc000017285 (Cyclopassifloic acid E)