Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 00:32:09 UTC |
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Updated at | 2021-07-15 16:45:52 UTC |
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NP-MRD ID | NP0003233 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Sculezonone A |
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Provided By | NPAtlas |
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Description | Sculezonone A is found in Penicillium sp. It was first documented in 2000 (PMID: 10757733). Based on a literature review very few articles have been published on 2,4,6,9-tetrahydroxy-5-methoxy-7-methyl-2-(2-methyl-3-oxobutan-2-yl)-2,3-dihydro-1H-phenalene-1,3-dione. |
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Structure | [H]OC1=C2C(=O)[C@](O[H])(C(=O)C3=C2C(=C(O[H])C(OC([H])([H])[H])=C3O[H])C(=C1[H])C([H])([H])[H])C(C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H20O8/c1-7-6-9(22)11-12-10(7)14(23)16(28-5)15(24)13(12)18(26)20(27,17(11)25)19(3,4)8(2)21/h6,22-24,27H,1-5H3/t20-/m0/s1 |
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Synonyms | Value | Source |
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Sculezonone-a | MeSH |
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Chemical Formula | C20H20O8 |
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Average Mass | 388.3720 Da |
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Monoisotopic Mass | 388.11582 Da |
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IUPAC Name | (2S)-2,4,6,9-tetrahydroxy-5-methoxy-7-methyl-2-(2-methyl-3-oxobutan-2-yl)-2,3-dihydro-1H-phenalene-1,3-dione |
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Traditional Name | (2S)-2,4,6,9-tetrahydroxy-5-methoxy-7-methyl-2-(2-methyl-3-oxobutan-2-yl)phenalene-1,3-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C2=C3C(=C(O)C=C2C)C(=O)C(O)(C(=O)C3=C1O)C(C)(C)C(C)=O |
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InChI Identifier | InChI=1S/C20H20O8/c1-7-6-9(22)11-12-10(7)14(23)16(28-5)15(24)13(12)18(26)20(27,17(11)25)19(3,4)8(2)21/h6,22-24,27H,1-5H3 |
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InChI Key | ONTLROIXJXOWRQ-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 | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as phenalanes. These are aromatic hydrocarbons containing a cyclohexene ring fused to both benzenes of a naphthalene ring system, so as to form a triad. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenalanes |
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Sub Class | Not Available |
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Direct Parent | Phenalanes |
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Alternative Parents | |
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Substituents | - Phenalane
- 2-naphthol
- 1-naphthol
- Naphthalene
- Anisole
- Aryl alkyl ketone
- Aryl ketone
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Acyloin
- Beta-hydroxy ketone
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Ether
- Polyol
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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