NP-MRD: Showing NP-Card for methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate (NP0327953)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 10:59:10 UTC

Updated at

2022-09-12 10:59:10 UTC

NP-MRD ID

NP0327953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate

Description

Methyl (1R,4aS,5R,8aS)-5-[(2R)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate is found in Stuckenia pectinata. Based on a literature review very few articles have been published on methyl (1R,4aS,5R,8aS)-5-[(2R)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate.

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Value	Source
Methyl (1R,4as,5R,8as)-5-[(2R)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid	Generator

Chemical Formula

C₂₃H₃₂O₅

Average Mass

388.5040 Da

Monoisotopic Mass

388.22497 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

Not Available

InChI Key

XYXTXIACRWPXFQ-BQLVWXCYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stuckenia pectinata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

10186524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21576583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate (NP0327953)

MOL for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)

3D MOL for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)

3D SDF for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)

3D-SDF for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)

PDB for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)

3D PDB for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)

SMILES for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)

INCHI for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)

Structure for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)

3D Structure for NP0327953 (methyl (1r,4as,5r,8as)-5-[(2r)-2-(acetyloxy)-2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylate)