MiMeDB: Showing metabocard for Pyripyropene B (MMDBc0011212)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:09:09 UTC

Update Date

2024-10-17 16:28:15 UTC

Metabolite ID

MMDBc0011212

Metabolite Identification

Common Name

Pyripyropene B

Description

[6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoate belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. [6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoate is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[6,9-Bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoic acid	Generator

Molecular Formula

C₃₂H₃₉NO₁₀

Average Mass

597.661

Monoisotopic Mass

597.25739646

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C32H39NO10/c1-7-25(36)39-16-31(5)22-14-24(41-18(3)35)32(6)28(30(22,4)11-10-23(31)40-17(2)34)27(37)26-21(43-32)13-20(42-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3

InChI Key

HQJYCJFUVSNJFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

1-hydroxysteroids

Alternative Parents

Substituents

1-hydroxysteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Alkyl aryl ether
Pyranone
Pyran
Pyridine
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Lactone
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

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

Metabolic Reactions

Not Available

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	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

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

192539

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Pyripyropene B (MMDBc0011212)

MOL for #<Metabolite:0x0000562ee4e3d668>

3D MOL for #<Metabolite:0x0000562ee4e3d668>

3D SDF for #<Metabolite:0x0000562ee4e3d668>

3D-SDF for #<Metabolite:0x0000562ee4e3d668>

PDB for #<Metabolite:0x0000562ee4e3d668>

3D PDB for #<Metabolite:0x0000562ee4e3d668>

SMILES for #<Metabolite:0x0000562ee4e3d668>

INCHI for #<Metabolite:0x0000562ee4e3d668>

Structure for #<Metabolite:0x0000562ee4e3d668>

3D Structure for #<Metabolite:0x0000562ee4e3d668>