Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 20:53:07 UTC |
---|
Updated at | 2022-09-03 20:53:07 UTC |
---|
NP-MRD ID | NP0182241 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid |
---|
Description | 2-{15-Ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]Heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. {15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid is found in Streptomyces malachiticus. Based on a literature review very few articles have been published on 2-{15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]Heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid. |
---|
Structure | CCC1OC2(CC(O)=O)CC3=CC4=C(C(=O)C=CC4=O)C(O)=C3C(O2)C1C InChI=1S/C20H20O7/c1-3-14-9(2)19-16-10(7-20(26-14,27-19)8-15(23)24)6-11-12(21)4-5-13(22)17(11)18(16)25/h4-6,9,14,19,25H,3,7-8H2,1-2H3,(H,23,24) |
---|
Synonyms | Value | Source |
---|
2-{15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0,.0,]heptadeca-2,4(9),6,10-tetraen-13-yl}acetate | Generator |
|
---|
Chemical Formula | C20H20O7 |
---|
Average Mass | 372.3730 Da |
---|
Monoisotopic Mass | 372.12090 Da |
---|
IUPAC Name | 2-{15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid |
---|
Traditional Name | {15-ethyl-3-hydroxy-16-methyl-5,8-dioxo-14,17-dioxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4(9),6,10-tetraen-13-yl}acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC1OC2(CC(O)=O)CC3=CC4=C(C(=O)C=CC4=O)C(O)=C3C(O2)C1C |
---|
InChI Identifier | InChI=1S/C20H20O7/c1-3-14-9(2)19-16-10(7-20(26-14,27-19)8-15(23)24)6-11-12(21)4-5-13(22)17(11)18(16)25/h4-6,9,14,19,25H,3,7-8H2,1-2H3,(H,23,24) |
---|
InChI Key | XDNQAXWRPSTVSE-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 isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isochromanequinones |
---|
Sub Class | Not Available |
---|
Direct Parent | Isochromanequinones |
---|
Alternative Parents | |
---|
Substituents | - Isochromanequinone
- Naphthopyranone
- Naphthopyran
- Naphthoquinone
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- Quinone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- Ketal
- Pyran
- Benzenoid
- Meta-dioxane
- Vinylogous acid
- Ketone
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Organooxygen compound
- 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 | |
---|