| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 12:41:21 UTC |
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| Updated at | 2022-09-03 12:41:21 UTC |
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| NP-MRD ID | NP0175275 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzopyran-4-one |
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| Description | (3R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. (3r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzopyran-4-one is found in Ledebouria floribunda. Based on a literature review very few articles have been published on (3R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one. |
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| Structure | CC(C)=CCC\C(C)=C\CC1=CC2=C(C(=O)[C@H](CC3=CC=C(O)C=C3)CO2)C(O)=C1O InChI=1S/C26H30O5/c1-16(2)5-4-6-17(3)7-10-19-14-22-23(26(30)25(19)29)24(28)20(15-31-22)13-18-8-11-21(27)12-9-18/h5,7-9,11-12,14,20,27,29-30H,4,6,10,13,15H2,1-3H3/b17-7+/t20-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H30O5 |
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| Average Mass | 422.5210 Da |
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| Monoisotopic Mass | 422.20932 Da |
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| IUPAC Name | (3R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-4-one |
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| Traditional Name | (3R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzopyran-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)=CCC\C(C)=C\CC1=CC2=C(C(=O)[C@H](CC3=CC=C(O)C=C3)CO2)C(O)=C1O |
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| InChI Identifier | InChI=1S/C26H30O5/c1-16(2)5-4-6-17(3)7-10-19-14-22-23(26(30)25(19)29)24(28)20(15-31-22)13-18-8-11-21(27)12-9-18/h5,7-9,11-12,14,20,27,29-30H,4,6,10,13,15H2,1-3H3/b17-7+/t20-/m1/s1 |
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| InChI Key | FNWRLQHMHZHIHB-KDRVJRGFSA-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 homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position. |
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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 | Homoisoflavans |
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| Direct Parent | Homoisoflavanones |
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| Alternative Parents | |
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| Substituents | - Homoisoflavanone
- Chromone
- Aromatic monoterpenoid
- Chromane
- Benzopyran
- Bicyclic monoterpenoid
- Monoterpenoid
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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