Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:51:52 UTC |
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Updated at | 2022-09-09 22:51:52 UTC |
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NP-MRD ID | NP0291679 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one |
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Description | 3-[2,4-Dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-en-1-yl)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one is found in Campylotropis hirtella. 3-[2,4-Dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-en-1-yl)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(CCCC(C)(C)O)=CCC1=C(O)C=CC(C2COC3=CC(O)=CC(O)=C3C2=O)=C1O InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-19(27)9-8-16(23(17)29)18-13-32-21-12-15(26)11-20(28)22(21)24(18)30/h6,8-9,11-12,18,26-29,31H,4-5,7,10,13H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C25H30O7 |
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Average Mass | 442.5080 Da |
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Monoisotopic Mass | 442.19915 Da |
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IUPAC Name | 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-en-1-yl)phenyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one |
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Traditional Name | 3-[2,4-dihydroxy-3-(7-hydroxy-3,7-dimethyloct-2-en-1-yl)phenyl]-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one |
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CAS Registry Number | Not Available |
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SMILES | CC(CCCC(C)(C)O)=CCC1=C(O)C=CC(C2COC3=CC(O)=CC(O)=C3C2=O)=C1O |
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InChI Identifier | InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-7-17-19(27)9-8-16(23(17)29)18-13-32-21-12-15(26)11-20(28)22(21)24(18)30/h6,8-9,11-12,18,26-29,31H,4-5,7,10,13H2,1-3H3 |
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InChI Key | MFAXFSSSKGTNQR-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 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | Isoflavans |
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Direct Parent | 3'-prenylated isoflavanones |
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Alternative Parents | |
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Substituents | - 3'-prenylated isoflavanone
- Isoflavanol
- Hydroxyisoflavonoid
- Chromone
- 1-benzopyran
- Chromane
- Benzopyran
- Resorcinol
- Aryl ketone
- Aryl alkyl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Tertiary alcohol
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Alcohol
- 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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