Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-06-29 19:34:05 UTC |
---|
Updated at | 2022-06-29 19:34:05 UTC |
---|
NP-MRD ID | NP0138975 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Calanolide E |
---|
Description | 5-Hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-8-one belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Calanolide E is found in Calophyllum lanigerum. 5-Hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-8-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CCCC1CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C(O)=C2C(=O)C(C)C(C)O InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C22H28O6 |
---|
Average Mass | 388.4600 Da |
---|
Monoisotopic Mass | 388.18859 Da |
---|
IUPAC Name | 8-hydroxy-9-(3-hydroxy-2-methylbutanoyl)-4,4-dimethyl-14-propyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-12-one |
---|
Traditional Name | 8-hydroxy-9-(3-hydroxy-2-methylbutanoyl)-4,4-dimethyl-14-propyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-12-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCC1CC(=O)OC2=C1C1=C(C=CC(C)(C)O1)C(O)=C2C(=O)C(C)C(C)O |
---|
InChI Identifier | InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3 |
---|
InChI Key | QVXVUACNNIWBIU-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 angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Coumarins and derivatives |
---|
Sub Class | Pyranocoumarins |
---|
Direct Parent | Angular pyranocoumarins |
---|
Alternative Parents | |
---|
Substituents | - Angular pyranocoumarin
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- 3,4-dihydrocoumarin
- Butyrophenone
- Chromane
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Benzenoid
- Beta-hydroxy ketone
- Vinylogous acid
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
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 | |
---|