Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 22:53:28 UTC |
---|
Updated at | 2022-09-05 22:53:28 UTC |
---|
NP-MRD ID | NP0221342 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-(acetyloxy)-4a,5-dimethyl-7-oxo-3-(prop-1-en-2-yl)-octahydronaphthalen-1-yl 3-methylpent-3-enoate |
---|
Description | 2-(Acetyloxy)-4a,5-dimethyl-7-oxo-3-(prop-1-en-2-yl)-decahydronaphthalen-1-yl 3-methylpent-3-enoate belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. 2-(acetyloxy)-4a,5-dimethyl-7-oxo-3-(prop-1-en-2-yl)-octahydronaphthalen-1-yl 3-methylpent-3-enoate is found in Euryops algoensis. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on 2-(acetyloxy)-4a,5-dimethyl-7-oxo-3-(prop-1-en-2-yl)-decahydronaphthalen-1-yl 3-methylpent-3-enoate (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687). |
---|
Structure | CC=C(C)CC(=O)OC1C(OC(C)=O)C(CC2(C)C(C)CC(=O)CC12)C(C)=C InChI=1S/C23H34O5/c1-8-14(4)9-20(26)28-22-19-11-17(25)10-15(5)23(19,7)12-18(13(2)3)21(22)27-16(6)24/h8,15,18-19,21-22H,2,9-12H2,1,3-7H3 |
---|
Synonyms | Value | Source |
---|
2-(Acetyloxy)-4a,5-dimethyl-7-oxo-3-(prop-1-en-2-yl)-decahydronaphthalen-1-yl 3-methylpent-3-enoic acid | Generator |
|
---|
Chemical Formula | C23H34O5 |
---|
Average Mass | 390.5200 Da |
---|
Monoisotopic Mass | 390.24062 Da |
---|
IUPAC Name | 2-(acetyloxy)-4a,5-dimethyl-7-oxo-3-(prop-1-en-2-yl)-decahydronaphthalen-1-yl 3-methylpent-3-enoate |
---|
Traditional Name | 2-(acetyloxy)-4a,5-dimethyl-7-oxo-3-(prop-1-en-2-yl)-octahydronaphthalen-1-yl 3-methylpent-3-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC=C(C)CC(=O)OC1C(OC(C)=O)C(CC2(C)C(C)CC(=O)CC12)C(C)=C |
---|
InChI Identifier | InChI=1S/C23H34O5/c1-8-14(4)9-20(26)28-22-19-11-17(25)10-15(5)23(19,7)12-18(13(2)3)21(22)27-16(6)24/h8,15,18-19,21-22H,2,9-12H2,1,3-7H3 |
---|
InChI Key | JCDDNOHNIWUXMU-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Eremophilane sesquiterpenoid
- Fatty acid ester
- Fatty acyl
- Dicarboxylic acid or derivatives
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|