| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 02:48:31 UTC |
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| Updated at | 2022-09-07 02:48:31 UTC |
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| NP-MRD ID | NP0242483 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 1-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]-5-methoxy-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(4-methoxyphenyl)propan-1-one |
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| Description | Iryantherin E belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. 1-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2e)-3-(4-hydroxyphenyl)prop-2-en-1-yl]-5-methoxy-3,4-dihydro-2h-1-benzopyran-8-yl]-3-(4-methoxyphenyl)propan-1-one is found in Iryanthera ulei. Based on a literature review very few articles have been published on Iryantherin E. |
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| Structure | COC1=CC=C(CCC(=O)C2=C(O)C=C(OC)C3=C2OC(C(C\C=C\C2=CC=C(O)C=C2)C3)C2=CC=C(O)C=C2)C=C1 InChI=1S/C35H34O7/c1-40-28-17-8-23(9-18-28)10-19-30(38)33-31(39)21-32(41-2)29-20-25(5-3-4-22-6-13-26(36)14-7-22)34(42-35(29)33)24-11-15-27(37)16-12-24/h3-4,6-9,11-18,21,25,34,36-37,39H,5,10,19-20H2,1-2H3/b4-3+ |
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| Synonyms | Not Available |
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| Chemical Formula | C35H34O7 |
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| Average Mass | 566.6500 Da |
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| Monoisotopic Mass | 566.23045 Da |
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| IUPAC Name | 1-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(4-methoxyphenyl)propan-1-one |
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| Traditional Name | 1-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3-(4-methoxyphenyl)propan-1-one |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(CCC(=O)C2=C(O)C=C(OC)C3=C2OC(C(C\C=C\C2=CC=C(O)C=C2)C3)C2=CC=C(O)C=C2)C=C1 |
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| InChI Identifier | InChI=1S/C35H34O7/c1-40-28-17-8-23(9-18-28)10-19-30(38)33-31(39)21-32(41-2)29-20-25(5-3-4-22-6-13-26(36)14-7-22)34(42-35(29)33)24-11-15-27(37)16-12-24/h3-4,6-9,11-18,21,25,34,36-37,39H,5,10,19-20H2,1-2H3/b4-3+ |
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| InChI Key | SZMFBSFODIJZSV-ONEGZZNKSA-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 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | O-methylated flavonoids |
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| Direct Parent | 5-O-methylated flavonoids |
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| Alternative Parents | |
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| Substituents | - 5-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 4'-hydroxyflavonoid
- 7-hydroxyflavonoid
- 2'-hydroxy-dihydrochalcone
- Flavan
- Butyrophenone
- Benzopyran
- Chromane
- 1-benzopyran
- Phenol ether
- Aryl alkyl ketone
- Aryl ketone
- Anisole
- Styrene
- Phenoxy compound
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Ether
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- 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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