Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 09:03:15 UTC |
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Updated at | 2022-09-02 09:03:16 UTC |
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NP-MRD ID | NP0152548 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(7-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-5-yl)-7-[(2r)-3-methylbut-3-en-2-yl]-1-benzofuran-4,6-diol |
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Description | 2-(7-Hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-5-yl)-7-[(2R)-3-methylbut-3-en-2-yl]-1-benzofuran-4,6-diol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-(7-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-5-yl)-7-[(2r)-3-methylbut-3-en-2-yl]-1-benzofuran-4,6-diol is found in Artocarpus petelotii. It was first documented in 2022 (PMID: 36049892). Based on a literature review a significant number of articles have been published on 2-(7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-5-yl)-7-[(2R)-3-methylbut-3-en-2-yl]-1-benzofuran-4,6-diol (PMID: 36049891) (PMID: 36049888) (PMID: 36049887) (PMID: 36049886). |
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Structure | C[C@H](C(C)=C)C1=C2OC(=CC2=C(O)C=C1O)C1=CC(O)=CC2=C1CCC(C)(C)O2 InChI=1S/C24H26O5/c1-12(2)13(3)22-19(27)11-18(26)17-10-20(28-23(17)22)16-8-14(25)9-21-15(16)6-7-24(4,5)29-21/h8-11,13,25-27H,1,6-7H2,2-5H3/t13-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H26O5 |
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Average Mass | 394.4670 Da |
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Monoisotopic Mass | 394.17802 Da |
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IUPAC Name | 2-(7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-5-yl)-7-[(2R)-3-methylbut-3-en-2-yl]-1-benzofuran-4,6-diol |
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Traditional Name | 2-(7-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-5-yl)-7-[(2R)-3-methylbut-3-en-2-yl]-1-benzofuran-4,6-diol |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](C(C)=C)C1=C2OC(=CC2=C(O)C=C1O)C1=CC(O)=CC2=C1CCC(C)(C)O2 |
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InChI Identifier | InChI=1S/C24H26O5/c1-12(2)13(3)22-19(27)11-18(26)17-10-20(28-23(17)22)16-8-14(25)9-21-15(16)6-7-24(4,5)29-21/h8-11,13,25-27H,1,6-7H2,2-5H3/t13-/m1/s1 |
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InChI Key | OPEZYVZETDJAMN-CYBMUJFWSA-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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Benzofuran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Furan
- Heteroaromatic compound
- Organoheterocyclic compound
- Ether
- Oxacycle
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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