ChemFOnt: Showing chemical card for Tragopogonic acid (CFc000284259)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:15 UTC

Chemfont ID

CFc000284259

Molecule Identification

Common Name

Tragopogonic acid

Definition

Theaflavin-3'-gallate belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review a significant number of articles have been published on Theaflavin-3'-gallate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Theaflavin-3'-gallic acid	Generator
Theaflavin 3'-gallic acid	Generator

Chemical Formula

C₃₆H₂₈O₁₆

Average Molecular Weight

716.604

Monoisotopic Molecular Weight

716.137734822

IUPAC Name

(2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(2R,3R)-5,7-dihydroxy-2-{1,2,8-trihydroxy-9-oxo-4-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-6-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

None

SMILES

O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=C2C=C(C=C(O)C(=O)C2=C(O)C(O)=C1)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34+,35-/m0/s1

InChI Key

KMJPKUVSXFVQGZ-TVRUMRKCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzopyran
1-benzopyran
Chromane
Benzoate ester
Benzenetriol
Tropolone
Pyrogallol derivative
Benzoic acid or derivatives
Tropone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Ether
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0304743)

Food

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Vegetable

Root vegetable

Common salsify (FooDB: FOOD00457)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.02	ALOGPS
logP	4.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	284.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.03 m³·mol⁻¹	ChemAxon
Polarizability	69.34 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	No	ChemAxon

External Links

HMDB ID

HMDB0304743

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

102115505

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Tragopogonic acid (CFc000284259)

MOL for CFc000284259 (Tragopogonic acid)

3D MOL for CFc000284259 (Tragopogonic acid)

3D SDF for CFc000284259 (Tragopogonic acid)

3D-SDF for CFc000284259 (Tragopogonic acid)

PDB for CFc000284259 (Tragopogonic acid)

3D PDB for CFc000284259 (Tragopogonic acid)

SMILES for CFc000284259 (Tragopogonic acid)

INCHI for CFc000284259 (Tragopogonic acid)

Structure for CFc000284259 (Tragopogonic acid)

3D Structure for CFc000284259 (Tragopogonic acid)