NP-MRD: Showing NP-Card for (1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate (NP0224567)

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Record Information

Version

2.0

Created at

2022-09-06 03:00:48 UTC

Updated at

2022-09-06 03:00:48 UTC

NP-MRD ID

NP0224567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate

Description

CHEMBL2074665 belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. (1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate is found in Euphorbia dendroides and Euphorbia terracina. Based on a literature review very few articles have been published on CHEMBL2074665.

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₁₈

Average Mass

796.8160 Da

Monoisotopic Mass

796.31536 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

Not Available

InChI Key

KOPJPWSRYZRWPD-QIPSFQQVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia dendroides	LOTUS Database	35616633
Euphorbia terracina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Alpha-acyloxy ketone
Oxane
Acyloin
Tertiary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

28477096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70682618

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,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate (NP0224567)

MOL for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)

3D MOL for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)

3D SDF for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)

3D-SDF for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)

PDB for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)

3D PDB for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)

SMILES for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)

INCHI for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)

Structure for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)

3D Structure for NP0224567 ((1r,2r,3r,4r,6r,8r,9e,12s,13s,14r,15s)-3,4,6,12,13,15-hexakis(acetyloxy)-8-hydroxy-4,8,11,11-tetramethyl-7,18-dioxo-19-oxatricyclo[13.4.0.0²,⁶]nonadec-9-en-14-yl 2-methylpropanoate)