NP-MRD: Showing NP-Card for (1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate (NP0301524)

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Record Information

Version

2.0

Created at

2022-09-10 14:32:52 UTC

Updated at

2022-09-10 14:32:52 UTC

NP-MRD ID

NP0301524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate

Description

(1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate is found in Piper hymenophyllum. Based on a literature review very few articles have been published on (1R,2R)-1-(2H-1,3-benzodioxol-5-yl)-2-[(1R)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate.

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Value	Source
(1R,2R)-1-(2H-1,3-Benzodioxol-5-yl)-2-[(1R)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetic acid	Generator

Chemical Formula

C₂₃H₂₆O₇

Average Mass

414.4540 Da

Monoisotopic Mass

414.16785 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

Not Available

InChI Key

ZLKMSKWHUILKHU-BQKRCXSJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper hymenophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Benzodioxole
Benzenoid
Vinylogous ester
Carboxylic acid ester
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

162894179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate (NP0301524)

MOL for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D MOL for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D SDF for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D-SDF for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

PDB for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D PDB for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

SMILES for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

INCHI for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

Structure for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)

3D Structure for NP0301524 ((1r,2r)-1-(2h-1,3-benzodioxol-5-yl)-2-[(1r)-1,2-dimethoxy-4-oxo-5-(prop-2-en-1-yl)cyclohexa-2,5-dien-1-yl]propyl acetate)