Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 04:43:22 UTC |
---|
Updated at | 2022-09-12 04:43:23 UTC |
---|
NP-MRD ID | NP0324566 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {4-[(4e,6e,8s,11z)-13-[(2r)-3-hydroxy-4-methyl-5-oxo-2h-furan-2-yl]-4,8,12-trimethyltrideca-4,6,11-trien-1-yl]-2-oxo-5h-pyrrol-1-yl}acetic acid |
---|
Description | CHEMBL1207959 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on CHEMBL1207959. |
---|
Structure | C[C@@H](CC\C=C(\C)C[C@H]1OC(=O)C(C)=C1O)\C=C\C=C(/C)CCCC1=CC(=O)N(CC(O)=O)C1 InChI=1S/C27H37NO6/c1-18(10-6-12-20(3)14-23-26(32)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-15-24(29)28(16-22)17-25(30)31/h5,8-9,12,15,18,23,32H,6-7,10-11,13-14,16-17H2,1-4H3,(H,30,31)/b8-5+,19-9+,20-12-/t18-,23-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C27H37NO6 |
---|
Average Mass | 471.5940 Da |
---|
Monoisotopic Mass | 471.26209 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H](CC\C=C(\C)C[C@H]1OC(=O)C(C)=C1O)\C=C\C=C(/C)CCCC1=CC(=O)N(CC(O)=O)C1 |
---|
InChI Identifier | InChI=1S/C27H37NO6/c1-18(10-6-12-20(3)14-23-26(32)21(4)27(33)34-23)8-5-9-19(2)11-7-13-22-15-24(29)28(16-22)17-25(30)31/h5,8-9,12,15,18,23,32H,6-7,10-11,13-14,16-17H2,1-4H3,(H,30,31)/b8-5+,19-9+,20-12-/t18-,23-/m1/s1 |
---|
InChI Key | GZHXQPSGANVHML-CNGQNWGCSA-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 | Not Available |
---|
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
- Alpha-amino acid or derivatives
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Pyrroline
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary carboxylic acid amide
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Lactone
- Enol
- Azacycle
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic 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 | |
---|