| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-03 19:26:51 UTC |
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| Updated at | 2022-09-03 19:26:51 UTC |
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| NP-MRD ID | NP0180999 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (11r)-5-(3,5-dimethoxyphenyl)-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-11-ol |
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| Description | (11R)-5-(3,5-dimethoxyphenyl)-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(9),2,5,7-tetraen-11-ol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (11r)-5-(3,5-dimethoxyphenyl)-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-11-ol is found in Morus mesozygia. Based on a literature review very few articles have been published on (11R)-5-(3,5-dimethoxyphenyl)-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]Trideca-1(9),2,5,7-tetraen-11-ol. |
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| Structure | COC1=CC(=CC(OC)=C1)C1=CC2=CC3=C(OC(C)(C)[C@H](O)C3)C=C2O1 InChI=1S/C21H22O5/c1-21(2)20(22)9-13-5-12-8-17(25-18(12)11-19(13)26-21)14-6-15(23-3)10-16(7-14)24-4/h5-8,10-11,20,22H,9H2,1-4H3/t20-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H22O5 |
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| Average Mass | 354.4020 Da |
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| Monoisotopic Mass | 354.14672 Da |
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| IUPAC Name | (11R)-5-(3,5-dimethoxyphenyl)-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-11-ol |
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| Traditional Name | (11R)-5-(3,5-dimethoxyphenyl)-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-11-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(=CC(OC)=C1)C1=CC2=CC3=C(OC(C)(C)[C@H](O)C3)C=C2O1 |
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| InChI Identifier | InChI=1S/C21H22O5/c1-21(2)20(22)9-13-5-12-8-17(25-18(12)11-19(13)26-21)14-6-15(23-3)10-16(7-14)24-4/h5-8,10-11,20,22H,9H2,1-4H3/t20-/m1/s1 |
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| InChI Key | HDRZRQNZNIJSIQ-HXUWFJFHSA-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-phenylbenzofuran
- Phenylbenzofuran
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Dimethoxybenzene
- M-dimethoxybenzene
- Benzofuran
- Methoxybenzene
- Anisole
- Phenol ether
- Phenoxy compound
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Furan
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- 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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