Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-12 07:43:29 UTC |
---|
Updated at | 2022-09-12 07:43:29 UTC |
---|
NP-MRD ID | NP0326295 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 1,5-dimethyl (2s,4r)-2,4-dihydroxy-2-[(2r)-5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl]pentanedioate |
---|
Description | CHEMBL3263080 belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 1,5-dimethyl (2s,4r)-2,4-dihydroxy-2-[(2r)-5-hydroxy-7-methyl-4-oxo-2h,3h-thieno[2,3-b]chromen-2-yl]pentanedioate is found in Penicillium oxalicum. Based on a literature review very few articles have been published on CHEMBL3263080. |
---|
Structure | COC(=O)[C@H](O)C[C@@](O)([C@H]1CC2=C(OC3=CC(C)=CC(O)=C3C2=O)S1)C(=O)OC InChI=1S/C19H20O9S/c1-8-4-10(20)14-12(5-8)28-17-9(15(14)22)6-13(29-17)19(25,18(24)27-3)7-11(21)16(23)26-2/h4-5,11,13,20-21,25H,6-7H2,1-3H3/t11-,13-,19-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C19H20O9S |
---|
Average Mass | 424.4200 Da |
---|
Monoisotopic Mass | 424.08280 Da |
---|
IUPAC Name | 1,5-dimethyl (2S,4R)-2,4-dihydroxy-2-[(2R)-5-hydroxy-7-methyl-4-oxo-2H,3H,4H-thieno[2,3-b]chromen-2-yl]pentanedioate |
---|
Traditional Name | 1,5-dimethyl (2S,4R)-2,4-dihydroxy-2-[(2R)-5-hydroxy-7-methyl-4-oxo-2H,3H-thieno[2,3-b]chromen-2-yl]pentanedioate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)[C@H](O)C[C@@](O)([C@H]1CC2=C(OC3=CC(C)=CC(O)=C3C2=O)S1)C(=O)OC |
---|
InChI Identifier | InChI=1S/C19H20O9S/c1-8-4-10(20)14-12(5-8)28-17-9(15(14)22)6-13(29-17)19(25,18(24)27-3)7-11(21)16(23)26-2/h4-5,11,13,20-21,25H,6-7H2,1-3H3/t11-,13-,19-/m1/s1 |
---|
InChI Key | ICIIHDQGIKEFTE-MJCKAROISA-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 chromones. Chromones are compounds containing a benzopyran-4-one moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzopyrans |
---|
Sub Class | 1-benzopyrans |
---|
Direct Parent | Chromones |
---|
Alternative Parents | |
---|
Substituents | - Chromone
- Aryl thioether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Phenol
- Alkylarylthioether
- Fatty acid ester
- Pyran
- Dicarboxylic acid or derivatives
- Benzenoid
- Fatty acyl
- Vinylogous thioester
- Methyl ester
- Heteroaromatic compound
- Vinylogous acid
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Oxacycle
- Thioether
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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 | |
---|