ChemFOnt: Showing chemical card for Theasaponin F2 (CFc000281602)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:09 UTC

Chemfont ID

CFc000281602

Molecule Identification

Common Name

Theasaponin F2

Definition

Theasaponin f2 is a member of the class of compounds known as anthracenes. Anthracenes are organic compounds containing a system of three linearly fused benzene rings. Theasaponin f2 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Theasaponin f2 can be found in tea, which makes theasaponin f2 a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3Z)-4-(3-Acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoate	Generator

Chemical Formula

C₂₀H₁₆O₈

Average Molecular Weight

384.3362

Monoisotopic Molecular Weight

384.084517488

IUPAC Name

(3Z)-4-(3-acetyl-4,5,7-trihydroxy-10-oxo-9,10-dihydroanthracen-2-yl)-3-hydroxybut-3-enoic acid

Traditional Name

tetracenomycin F2

CAS Registry Number

878049-14-0

SMILES

CC(=O)C1=C(O)C2=C(CC3=CC(O)=CC(O)=C3C2=O)C=C1\C=C(/O)CC(O)=O

InChI Identifier

InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2,4-6,22-24,27H,3,7H2,1H3,(H,25,26)/b13-4-

InChI Key

OVIPDYYHLHEFDF-PQMHYQBVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Acetophenone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Enol
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302086)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	2.14	ALOGPS
logP	3.72	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.18 m³·mol⁻¹	ChemAxon
Polarizability	38.01 Å³	ChemAxon
Number of Rings	3	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

HMDB0302086

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001841

KNApSAcK ID

Not Available

Chemspider ID

4445323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282117

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Theasaponin F2 (CFc000281602)

MOL for CFc000281602 (Theasaponin F2)

3D MOL for CFc000281602 (Theasaponin F2)

3D SDF for CFc000281602 (Theasaponin F2)

3D-SDF for CFc000281602 (Theasaponin F2)

PDB for CFc000281602 (Theasaponin F2)

3D PDB for CFc000281602 (Theasaponin F2)

SMILES for CFc000281602 (Theasaponin F2)

INCHI for CFc000281602 (Theasaponin F2)

Structure for CFc000281602 (Theasaponin F2)

3D Structure for CFc000281602 (Theasaponin F2)