Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 01:11:59 UTC |
---|
Updated at | 2022-09-10 01:11:59 UTC |
---|
NP-MRD ID | NP0293272 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 5,11-dihydroxy-4-[(2-methylbut-2-enoyl)oxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate |
---|
Description | Methyl 5,11-dihydroxy-4-[(2-methylbut-2-enoyl)oxy]-3,10-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-6-carboxylate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. methyl 5,11-dihydroxy-4-[(2-methylbut-2-enoyl)oxy]-3,10-dimethylidene-2-oxo-3ah,4h,5h,8h,9h,11h,11ah-cyclodeca[b]furan-6-carboxylate is found in Tetragonotheca repanda. Methyl 5,11-dihydroxy-4-[(2-methylbut-2-enoyl)oxy]-3,10-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-6-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC(=O)C1=CCCC(=C)C(O)C2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)C1O InChI=1S/C21H26O8/c1-6-10(2)19(24)28-18-14-12(4)20(25)29-17(14)15(22)11(3)8-7-9-13(16(18)23)21(26)27-5/h6,9,14-18,22-23H,3-4,7-8H2,1-2,5H3 |
---|
Synonyms | Value | Source |
---|
Methyl 5,11-dihydroxy-4-[(2-methylbut-2-enoyl)oxy]-3,10-dimethylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,10H,11H,11ah-cyclodeca[b]furan-6-carboxylic acid | Generator |
|
---|
Chemical Formula | C21H26O8 |
---|
Average Mass | 406.4310 Da |
---|
Monoisotopic Mass | 406.16277 Da |
---|
IUPAC Name | methyl 5,11-dihydroxy-4-[(2-methylbut-2-enoyl)oxy]-3,10-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,10H,11H,11aH-cyclodeca[b]furan-6-carboxylate |
---|
Traditional Name | methyl 5,11-dihydroxy-4-[(2-methylbut-2-enoyl)oxy]-3,10-dimethylidene-2-oxo-3aH,4H,5H,8H,9H,11H,11aH-cyclodeca[b]furan-6-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)C1=CCCC(=C)C(O)C2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)C1O |
---|
InChI Identifier | InChI=1S/C21H26O8/c1-6-10(2)19(24)28-18-14-12(4)20(25)29-17(14)15(22)11(3)8-7-9-13(16(18)23)21(26)27-5/h6,9,14-18,22-23H,3-4,7-8H2,1-2,5H3 |
---|
InChI Key | CBCGQGLQQYMVAZ-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 terpene lactones. These are prenol lipids containing a lactone ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Terpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Terpene lactone
- Germacrane sesquiterpenoid
- Sesquiterpenoid
- Tricarboxylic acid or derivatives
- Beta-hydroxy acid
- Fatty acid ester
- Fatty acyl
- Gamma butyrolactone
- Hydroxy acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Tetrahydrofuran
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- Alcohol
- 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 | |
---|