MiMeDB: Showing metabocard for Silybin A (MMDBc0002092)

Microbial

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:37:52 UTC

Update Date

2022-08-12 19:56:41 UTC

Metabolite ID

MMDBc0002092

Metabolite Identification

Common Name

Silybin A

Description

Silibinin, also known as silybin or legalon, belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Silibinin is an extremely weak basic (essentially neutral) compound (based on its pKa). A flavonolignan isolated from milk thistle, Silybum marianum, that has been shown to exhibit antioxidant and antineoplastic activities.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Flavobin	ChEBI
Karsil	ChEBI
Silibinina	ChEBI
Silibinine	ChEBI
Silibininum	ChEBI
Silybin	ChEBI
Silymarin	ChEBI
Silymarin I	Kegg
Legalon	Kegg
Silybin b	MeSH
Hepar pasc	MeSH
Ardeyhepan	MeSH
Cefasilymarin	MeSH
Hepa-merz sil	MeSH
Hepa-loges	MeSH
Legalon forte	MeSH
Silibinin b	MeSH
2,3 Dehydrosilybin	MeSH
Silibinin a	MeSH
Hepar-pasc	MeSH
Lagosa	MeSH
Silybinin	MeSH
Silybin a	MeSH
Heplant	MeSH
Alepa forte	MeSH
Alepa-forte	MeSH
HepaBesch	MeSH
2,3-Dehydrosilybin	MeSH
Durasilymarin	MeSH
Silibin	MeSH
Hepa loges	MeSH
Heparsyx	MeSH
Hepa merz sil	MeSH
Silibinin	MeSH
Hepatos	MeSH

Molecular Formula

C₂₅H₂₂O₁₀

Average Mass

482.441

Monoisotopic Mass

482.121296908

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1

InChI Key

SEBFKMXJBCUCAI-HKTJVKLFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Styrene
Benzenoid
Monocyclic benzene moiety
Aromatic hydrocarbon
Cyclic olefin
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

stilbene (CHEBI:36007 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
nah	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

DB09298

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00001003

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Silibinin

METLIN ID

Not Available

PubChem Compound

31553

PDB ID

Not Available

ChEBI ID

9144

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Showing metabocard for Silybin A (MMDBc0002092)

MOL for #<Metabolite:0x00007f9ad9b9f138>

3D MOL for #<Metabolite:0x00007f9ad9b9f138>

3D SDF for #<Metabolite:0x00007f9ad9b9f138>

3D-SDF for #<Metabolite:0x00007f9ad9b9f138>

PDB for #<Metabolite:0x00007f9ad9b9f138>

3D PDB for #<Metabolite:0x00007f9ad9b9f138>

SMILES for #<Metabolite:0x00007f9ad9b9f138>

INCHI for #<Metabolite:0x00007f9ad9b9f138>

Structure for #<Metabolite:0x00007f9ad9b9f138>

3D Structure for #<Metabolite:0x00007f9ad9b9f138>