NP-MRD: Showing NP-Card for (1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0309777)

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Record Information

Version

2.0

Created at

2022-09-11 04:36:23 UTC

Updated at

2022-09-11 04:36:24 UTC

NP-MRD ID

NP0309777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

(4S,5S)-1,10-Didehydro-4beta-methyl-15-norambrosane-8alpha,11-diol 8-[(2E)-3-(4-hydroxyphenyl)propenoate] belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Thapsia villosa. Based on a literature review very few articles have been published on (4S,5S)-1,10-Didehydro-4beta-methyl-15-norambrosane-8alpha,11-diol 8-[(2E)-3-(4-hydroxyphenyl)propenoate].

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Value	Source
(4S,5S)-1,10-Didehydro-4b-methyl-15-norambrosane-8a,11-diol 8-[(2E)-3-(4-hydroxyphenyl)propenoate]	Generator
(4S,5S)-1,10-Didehydro-4b-methyl-15-norambrosane-8a,11-diol 8-[(2E)-3-(4-hydroxyphenyl)propenoic acid]	Generator
(4S,5S)-1,10-Didehydro-4beta-methyl-15-norambrosane-8alpha,11-diol 8-[(2E)-3-(4-hydroxyphenyl)propenoic acid]	Generator
(4S,5S)-1,10-Didehydro-4β-methyl-15-norambrosane-8α,11-diol 8-[(2E)-3-(4-hydroxyphenyl)propenoate]	Generator
(4S,5S)-1,10-Didehydro-4β-methyl-15-norambrosane-8α,11-diol 8-[(2E)-3-(4-hydroxyphenyl)propenoic acid]	Generator

Chemical Formula

C₂₄H₃₂O₄

Average Mass

384.5160 Da

Monoisotopic Mass

384.23006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

Not Available

InChI Key

JCZVDNPFBZOZIG-YMUKDKCMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thapsia villosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

101609662

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0309777)

MOL for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0309777 ((1s,6s,7s,8as)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulen-6-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)