Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 13:22:23 UTC |
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Updated at | 2022-09-12 13:22:23 UTC |
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NP-MRD ID | NP0329200 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0³,⁷]trideca-1(13),9,11-trien-4-yl}acetic acid |
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Description | 2-{11-Acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(13),9,11-trien-4-yl}acetic acid belongs to the class of organic compounds known as homoisoflavonoids. These are naturally occurring oxygen heterocycles with a structure based on a 16-carbon skeleton including a chromanone, chromone or chromane system with a benzyl group at position C-3. {11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0³,⁷]trideca-1(13),9,11-trien-4-yl}acetic acid is found in Penicillium crustosum. Based on a literature review very few articles have been published on 2-{11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(13),9,11-trien-4-yl}acetic acid. |
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Structure | CC(=O)C1=CC(C)=C(O)C(CC23CC4=C(O)C(=CC(C)=C4OC2(O)C(CC(O)=O)OC3=O)C(C)=O)=C1O InChI=1S/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30) |
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Synonyms | Value | Source |
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2-{11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0,]trideca-1(13),9,11-trien-4-yl}acetate | Generator |
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Chemical Formula | C26H26O11 |
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Average Mass | 514.4830 Da |
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Monoisotopic Mass | 514.14751 Da |
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IUPAC Name | 2-{11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(13),9,11-trien-4-yl}acetic acid |
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Traditional Name | {11-acetyl-7-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3,10-dihydroxy-13-methyl-6-oxo-2,5-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(13),9,11-trien-4-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=CC(C)=C(O)C(CC23CC4=C(O)C(=CC(C)=C4OC2(O)C(CC(O)=O)OC3=O)C(C)=O)=C1O |
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InChI Identifier | InChI=1S/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30) |
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InChI Key | BZMBZYHOJLRPNO-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, 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 |
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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 | Belongs to the class of organic compounds known as homoisoflavonoids. These are naturally occurring oxygen heterocycles with a structure based on a 16-carbon skeleton including a chromanone, chromone or chromane system with a benzyl group at position C-3. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Homoisoflavonoids |
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Sub Class | Not Available |
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Direct Parent | Homoisoflavonoids |
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Alternative Parents | |
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Substituents | - Homoisoflavonoid
- Alkyl-phenylketone
- Chromane
- Benzopyran
- 1-benzopyran
- Acetophenone
- Phenylketone
- Benzoyl
- O-cresol
- P-cresol
- Resorcinol
- Aryl ketone
- Aryl alkyl ketone
- Toluene
- Phenol
- Benzenoid
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Monocyclic benzene moiety
- Oxolane
- Vinylogous acid
- Lactone
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen 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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