Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-12-09 02:36:48 UTC |
---|
Updated at | 2021-07-15 16:51:45 UTC |
---|
NP-MRD ID | NP0005349 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Phelligridin E |
---|
Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
---|
Description | Phelligridin E is found in Inonotus obliquus and Phellinus igniarius. It was first documented in 2004 (PMID: 15165144). Based on a literature review very few articles have been published on 3-{5',6'-dihydroxy-5-methyl-3-oxo-3H-spiro[furan-2,1'-indene]-2'-yl}-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione. |
---|
Structure | [H]OC1=C(O[H])C([H])=C2C(C([H])=C(C3=C([H])C4=C(C(=O)O3)C3=C([H])C(O[H])=C(O[H])C([H])=C3C(=O)O4)[C@]22OC(=C([H])C2=O)C([H])([H])[H])=C1[H] InChI=1S/C25H14O10/c1-9-2-21(30)25(35-9)13-7-18(29)15(26)4-10(13)3-14(25)19-8-20-22(24(32)33-19)11-5-16(27)17(28)6-12(11)23(31)34-20/h2-8,26-29H,1H3/t25-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C25H14O10 |
---|
Average Mass | 474.3770 Da |
---|
Monoisotopic Mass | 474.05870 Da |
---|
IUPAC Name | 3-[(2R)-5',6'-dihydroxy-5-methyl-3-oxo-3H-spiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxy-1H,6H-pyrano[4,3-c]isochromene-1,6-dione |
---|
Traditional Name | 3-[(2R)-5',6'-dihydroxy-5-methyl-3-oxospiro[furan-2,1'-indene]-2'-yl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1=CC(=O)C2(O1)C(=CC1=CC(O)=C(O)C=C21)C1=CC2=C(C(=O)O1)C1=CC(O)=C(O)C=C1C(=O)O2 |
---|
InChI Identifier | InChI=1S/C25H14O10/c1-9-2-21(30)25(35-9)13-7-18(29)15(26)4-10(13)3-14(25)19-8-20-22(24(32)33-19)11-5-16(27)17(28)6-12(11)23(31)34-20/h2-8,26-29H,1H3 |
---|
InChI Key | DMSAIYCKECUGHO-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isocoumarins and derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Isocoumarins and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Isocoumarin
- Benzopyran
- 2-benzopyran
- Indene
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- 3-furanone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Dihydrofuran
- Vinylogous ester
- Lactone
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 | |
---|