Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 04:33:50 UTC |
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Updated at | 2021-07-15 16:58:31 UTC |
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NP-MRD ID | NP0007774 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sterenin D |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | Sterenin D belongs to the class of organic compounds known as p-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is para-substituted with a hydroxy group. Sterenin D is found in Stereum. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on Sterenin D (PMID: 18503190) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). |
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Structure | [H]OC(=O)C([H])([H])N1C(=O)C2=C([H])C(OC(=O)C3=C(C([H])=C(O[H])C([H])=C3O[H])C([H])([H])[H])=C(C(O[H])=C2C1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] InChI=1S/C23H23NO8/c1-11(2)4-5-14-18(32-23(31)20-12(3)6-13(25)7-17(20)26)8-15-16(21(14)29)9-24(22(15)30)10-19(27)28/h4,6-8,25-26,29H,5,9-10H2,1-3H3,(H,27,28) |
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Synonyms | Value | Source |
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2-[6-(2,4-Dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]acetate | Generator |
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Chemical Formula | C23H23NO8 |
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Average Mass | 441.4360 Da |
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Monoisotopic Mass | 441.14237 Da |
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IUPAC Name | 2-[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]acetic acid |
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Traditional Name | [6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-3H-isoindol-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C2C(=O)N(CC(O)=O)CC2=C1O |
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InChI Identifier | InChI=1S/C23H23NO8/c1-11(2)4-5-14-18(32-23(31)20-12(3)6-13(25)7-17(20)26)8-15-16(21(14)29)9-24(22(15)30)10-19(27)28/h4,6-8,25-26,29H,5,9-10H2,1-3H3,(H,27,28) |
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InChI Key | IMPZRHMUHJDKTE-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Stereum | NPAtlas | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as p-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is para-substituted with a hydroxy group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | p-Hydroxybenzoic acid esters |
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Alternative Parents | |
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Substituents | - P-hydroxybenzoic acid ester
- O-hydroxybenzoic acid ester
- Dihydroxybenzoic acid
- Isoindolone
- Phenol ester
- Salicylic acid or derivatives
- Isoindoline
- Isoindole
- Isoindole or derivatives
- Benzoyl
- M-cresol
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Toluene
- Vinylogous acid
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Secondary carboxylic acid amide
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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