Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 09:27:54 UTC |
---|
Updated at | 2022-09-10 09:27:54 UTC |
---|
NP-MRD ID | NP0298312 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 11-methoxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-8,12(15)-diene-4,13-dione |
---|
Description | 11-Methoxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.0²,⁶]Pentadeca-8,12(15)-diene-4,13-dione belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. 11-methoxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-8,12(15)-diene-4,13-dione is found in Mikania trachypleura. 11-Methoxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.0²,⁶]Pentadeca-8,12(15)-diene-4,13-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1CC=C(C)CC2OC(=O)C(=C)C2C2OC(=O)C1=C2 InChI=1S/C16H18O5/c1-8-4-5-11(19-3)10-7-13(21-16(10)18)14-9(2)15(17)20-12(14)6-8/h4,7,11-14H,2,5-6H2,1,3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C16H18O5 |
---|
Average Mass | 290.3150 Da |
---|
Monoisotopic Mass | 290.11542 Da |
---|
IUPAC Name | 11-methoxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-8,12(15)-diene-4,13-dione |
---|
Traditional Name | 11-methoxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-8,12(15)-diene-4,13-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1CC=C(C)CC2OC(=O)C(=C)C2C2OC(=O)C1=C2 |
---|
InChI Identifier | InChI=1S/C16H18O5/c1-8-4-5-11(19-3)10-7-13(21-16(10)18)14-9(2)15(17)20-12(14)6-8/h4,7,11-14H,2,5-6H2,1,3H3 |
---|
InChI Key | CZCWUTMULHZVOE-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 germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Germacranolides and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Germacranolide
- Sesquiterpenoid
- 2-furanone
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Dihydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen 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 | |
---|