Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 22:06:40 UTC |
---|
Updated at | 2022-09-05 22:06:40 UTC |
---|
NP-MRD ID | NP0220721 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2r,4'as,5'r,5''s,6'r,8'as)-5''-(furan-3-yl)-6'-methyl-2',2'',8'-trioxo-tetrahydro-3'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate |
---|
Description | 4Alpha,18-Epoxytafricanin A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (2r,4'as,5'r,5''s,6'r,8'as)-5''-(furan-3-yl)-6'-methyl-2',2'',8'-trioxo-tetrahydro-3'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate is found in Teucrium pestalozzae, Teucrium racemosum and Teucrium trifidum. Based on a literature review very few articles have been published on 4alpha,18-Epoxytafricanin A. |
---|
Structure | C[C@@H]1CC(=O)[C@]2(COC(C)=O)[C@H](CCC(=O)[C@]22CO2)[C@@]11C[C@H](OC1=O)C1=COC=C1 InChI=1S/C22H24O8/c1-12-7-18(25)21(10-28-13(2)23)16(3-4-17(24)22(21)11-29-22)20(12)8-15(30-19(20)26)14-5-6-27-9-14/h5-6,9,12,15-16H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,20-,21+,22-/m1/s1 |
---|
Synonyms | Value | Source |
---|
4a,18-Epoxytafricanin a | Generator | 4Α,18-epoxytafricanin a | Generator |
|
---|
Chemical Formula | C22H24O8 |
---|
Average Mass | 416.4260 Da |
---|
Monoisotopic Mass | 416.14712 Da |
---|
IUPAC Name | [(2R,4'aS,5'R,5''S,6'R,8'aS)-5''-(furan-3-yl)-6'-methyl-2',2'',8'-trioxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate |
---|
Traditional Name | (2R,4'aS,5'R,5''S,6'R,8'aS)-5''-(furan-3-yl)-6'-methyl-2',2'',8'-trioxo-tetrahydro-3'H-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-ylmethyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1CC(=O)[C@]2(COC(C)=O)[C@H](CCC(=O)[C@]22CO2)[C@@]11C[C@H](OC1=O)C1=COC=C1 |
---|
InChI Identifier | InChI=1S/C22H24O8/c1-12-7-18(25)21(10-28-13(2)23)16(3-4-17(24)22(21)11-29-22)20(12)8-15(30-19(20)26)14-5-6-27-9-14/h5-6,9,12,15-16H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,20-,21+,22-/m1/s1 |
---|
InChI Key | UALFLPWLEQXRGU-LCJNUFCQSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Terpene lactones |
---|
Direct Parent | Diterpene lactones |
---|
Alternative Parents | |
---|
Substituents | - Diterpene lactone
- Diterpenoid
- Clerodane diterpenoid
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Heteroaromatic compound
- Tetrahydrofuran
- Furan
- Carboxylic acid ester
- Lactone
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|