| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 01:17:14 UTC |
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| Updated at | 2022-09-11 01:17:14 UTC |
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| NP-MRD ID | NP0307862 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3,5-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-8-(3-methylbut-2-en-1-yl)-2h-1-benzopyran-4-one |
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| Description | 3,5-Dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. 3,5-Dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-8-(3-methylbut-2-en-1-yl)-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 | COC1=CC(O)=C2C(=O)C(O)(COC2=C1CC=C(C)C)C1=CC=C(O)C(CC=C(C)C)=C1OC InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)12-11-19(24(17)33-6)27(31)14-34-25-18(10-8-16(3)4)22(32-5)13-21(29)23(25)26(27)30/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H32O7 |
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| Average Mass | 468.5460 Da |
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| Monoisotopic Mass | 468.21480 Da |
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| IUPAC Name | 3,5-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one |
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| Traditional Name | 3,5-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-8-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(O)=C2C(=O)C(O)(COC2=C1CC=C(C)C)C1=CC=C(O)C(CC=C(C)C)=C1OC |
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| InChI Identifier | InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)12-11-19(24(17)33-6)27(31)14-34-25-18(10-8-16(3)4)22(32-5)13-21(29)23(25)26(27)30/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3 |
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| InChI Key | CXAXZPWQRPXPGL-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-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 | 8-prenylated isoflavanones |
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| Alternative Parents | |
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| Substituents | - 3'-prenylated isoflavanone
- 8-prenylated isoflavanone
- 2p-methoxyisoflavonoid-skeleton
- 7-methoxyisoflavonoid-skeleton
- Hydroxyisoflavonoid
- Isoflavanol
- Chromone
- Chromane
- Methoxyphenol
- 1-benzopyran
- Benzopyran
- Methoxybenzene
- Phenol ether
- Aryl alkyl ketone
- Aryl ketone
- Anisole
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Acyloin
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- 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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