ChemFOnt: Showing chemical card for 7-Epizucchini factor A (CFc000017391)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:07:20 UTC

Chemfont ID

CFc000017391

Molecule Identification

Common Name

7-Epizucchini factor A

Definition

Zucchini Factor A is a triterpenoid ester (esterified with p-aminobenzoic acid) that can be isolated from the seeds of zucchini, water melons, pumpkins and cucumbers. In some cases these multiflorane esters constitute up to 0.2% of the chemical constituents of these seeds. Zucchini factor A is a constituent of Cucurbita maxima and Cucurbita pepo.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11-[(Benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-aminobenzoic acid	HMDB

Chemical Formula

C₄₄H₅₉NO₅

Average Molecular Weight

681.943

Monoisotopic Molecular Weight

681.439324003

IUPAC Name

11-[(benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-aminobenzoate

Traditional Name

11-[(benzoyloxy)methyl]-6-hydroxy-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-yl 4-aminobenzoate

CAS Registry Number

308811-92-9

SMILES

CC1(COC(=O)C2=CC=CC=C2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(N)C=C2)C(C)(C)C1CC4O

InChI Identifier

InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3

InChI Key

PRAFKBSUIBLSSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Benzoyl
Aniline or substituted anilines
Dicarboxylic acid or derivatives
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homopolycyclic compound

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: HMDB0036405)

Source

Exogenous

Food

Food (HMDB: HMDB0036405)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036405)

Endogenous

Plant

Plant (HMDB: HMDB0036405)
Cucurbitaceae (HMDB: HMDB0036405)

Endogenous (HMDB: HMDB0036405)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036405)

Role

Biological role

Energy source (HMDB: HMDB0036405)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036405)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00019 g/L	ALOGPS
logP	7.57	ALOGPS
logP	9.01	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.68	ChemAxon
pKa (Strongest Basic)	2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.85 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.28 m³·mol⁻¹	ChemAxon
Polarizability	80.14 Å³	ChemAxon
Number of Rings	7	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

HMDB0036405

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015284

KNApSAcK ID

Not Available

Chemspider ID

35014140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751984

PDB ID

Not Available

ChEBI ID

176291

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-Epizucchini factor A (CFc000017391)

MOL for CFc000017391 (7-Epizucchini factor A)

3D MOL for CFc000017391 (7-Epizucchini factor A)

3D SDF for CFc000017391 (7-Epizucchini factor A)

3D-SDF for CFc000017391 (7-Epizucchini factor A)

PDB for CFc000017391 (7-Epizucchini factor A)

3D PDB for CFc000017391 (7-Epizucchini factor A)

SMILES for CFc000017391 (7-Epizucchini factor A)

INCHI for CFc000017391 (7-Epizucchini factor A)

Structure for CFc000017391 (7-Epizucchini factor A)

3D Structure for CFc000017391 (7-Epizucchini factor A)