| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 16:11:24 UTC |
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| Updated at | 2022-09-11 16:11:24 UTC |
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| NP-MRD ID | NP0316774 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (3r,4s)-3-(2-hydroxy-4-methoxyphenyl)-4-{4-hydroxy-5-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2-methoxyphenyl}-3,4-dihydro-2h-1-benzopyran-7-ol |
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| Description | (3R,4S)-3-(2-hydroxy-4-methoxyphenyl)-4-{4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2-methoxyphenyl}-3,4-dihydro-2H-1-benzopyran-7-ol belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. (3r,4s)-3-(2-hydroxy-4-methoxyphenyl)-4-{4-hydroxy-5-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2-methoxyphenyl}-3,4-dihydro-2h-1-benzopyran-7-ol is found in Dalbergia odorifera. Based on a literature review very few articles have been published on (3R,4S)-3-(2-hydroxy-4-methoxyphenyl)-4-{4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2-methoxyphenyl}-3,4-dihydro-2H-1-benzopyran-7-ol. |
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| Structure | COC1=CC=C([C@@H]2COC3=CC(O)=CC=C3[C@H]2C2=CC([C@@H]3COC4=CC(O)=CC=C4C3)=C(O)C=C2OC)C(O)=C1 InChI=1S/C32H30O8/c1-37-21-6-8-22(27(35)12-21)26-16-40-31-11-20(34)5-7-23(31)32(26)25-13-24(28(36)14-30(25)38-2)18-9-17-3-4-19(33)10-29(17)39-15-18/h3-8,10-14,18,26,32-36H,9,15-16H2,1-2H3/t18-,26-,32-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C32H30O8 |
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| Average Mass | 542.5840 Da |
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| Monoisotopic Mass | 542.19407 Da |
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| IUPAC Name | (3R,4S)-3-(2-hydroxy-4-methoxyphenyl)-4-{4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2-methoxyphenyl}-3,4-dihydro-2H-1-benzopyran-7-ol |
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| Traditional Name | (3R,4S)-3-(2-hydroxy-4-methoxyphenyl)-4-{4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2-methoxyphenyl}-3,4-dihydro-2H-1-benzopyran-7-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C([C@@H]2COC3=CC(O)=CC=C3[C@H]2C2=CC([C@@H]3COC4=CC(O)=CC=C4C3)=C(O)C=C2OC)C(O)=C1 |
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| InChI Identifier | InChI=1S/C32H30O8/c1-37-21-6-8-22(27(35)12-21)26-16-40-31-11-20(34)5-7-23(31)32(26)25-13-24(28(36)14-30(25)38-2)18-9-17-3-4-19(33)10-29(17)39-15-18/h3-8,10-14,18,26,32-36H,9,15-16H2,1-2H3/t18-,26-,32-/m0/s1 |
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| InChI Key | GMRYHQZTHKNHAY-ZQFJHCPISA-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 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. |
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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 | O-methylated isoflavonoids |
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| Direct Parent | 4'-O-methylated isoflavonoids |
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| Alternative Parents | |
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| Substituents | - 4p-methoxyisoflavonoid
- Isoflavanol
- Neolignan skeleton
- Hydroxyisoflavonoid
- Isoflavan
- Neoflavan
- Neoflavonoid skeleton
- Stilbene
- Benzopyran
- Methoxyphenol
- Chromane
- 1-benzopyran
- Phenol ether
- Anisole
- Phenoxy compound
- Methoxybenzene
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Oxacycle
- Organoheterocyclic compound
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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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