ChemFOnt: Showing chemical card for 4-Acetyl-cis-zearalenone (CFc000336487)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:39 UTC

Chemfont ID

CFc000336487

Molecule Identification

Common Name

4-Acetyl-cis-zearalenone

Definition

Metabolite of Fusarium graminearum

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
16-Hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl acetic acid	HMDB

Chemical Formula

C₂₀H₂₄O₆

Average Molecular Weight

360.401

Monoisotopic Molecular Weight

360.1572885

IUPAC Name

16-hydroxy-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-14-yl acetate

Traditional Name

16-hydroxy-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-14-yl acetate

CAS Registry Number

119950-10-6

SMILES

CC1CCCC(=O)CCC\C=C\C2=CC(OC(C)=O)=CC(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C20H24O6/c1-13-7-6-10-16(22)9-5-3-4-8-15-11-17(26-14(2)21)12-18(23)19(15)20(24)25-13/h4,8,11-13,23H,3,5-7,9-10H2,1-2H3/b8-4+

InChI Key

CTKJAUGEWDLMLQ-XBXARRHUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Zearalenones

Direct Parent

Zearalenones

Alternative Parents

Substituents

Zearalenone-skeleton
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB39100)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.4	ALOGPS
logP	4.28	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.49 m³·mol⁻¹	ChemAxon
Polarizability	38.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0039100

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018604

KNApSAcK ID

C00053957

Chemspider ID

35014746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14213485

PDB ID

Not Available

ChEBI ID

175631

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Acetyl-cis-zearalenone (CFc000336487)

MOL for CFc000336487 (4-Acetyl-cis-zearalenone)

3D MOL for CFc000336487 (4-Acetyl-cis-zearalenone)

3D SDF for CFc000336487 (4-Acetyl-cis-zearalenone)

3D-SDF for CFc000336487 (4-Acetyl-cis-zearalenone)

PDB for CFc000336487 (4-Acetyl-cis-zearalenone)

3D PDB for CFc000336487 (4-Acetyl-cis-zearalenone)

SMILES for CFc000336487 (4-Acetyl-cis-zearalenone)

INCHI for CFc000336487 (4-Acetyl-cis-zearalenone)

Structure for CFc000336487 (4-Acetyl-cis-zearalenone)

3D Structure for CFc000336487 (4-Acetyl-cis-zearalenone)