Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 22:30:12 UTC |
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Updated at | 2022-09-03 22:30:13 UTC |
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NP-MRD ID | NP0183570 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,13r,14s,21s)-3,14,21-trihydroxy-8,17-bis[2-(4-methoxyphenyl)ethyl]-9,12,16-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]henicosa-2,4,7,10,15(20),17-hexaene-6,19-dione |
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Description | CHEMBL4162553 belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review very few articles have been published on CHEMBL4162553. |
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Structure | COC1=CC=C(CCC2=CC(=O)C3=C(O2)[C@@H](O)[C@@H]2OC4=C5OC(CCC6=CC=C(OC)C=C6)=CC(=O)C5=CC(O)=C4[C@H]3[C@@H]2O)C=C1 InChI=1S/C36H32O10/c1-42-20-9-3-18(4-10-20)7-13-22-15-25(37)24-17-27(39)29-30-28-26(38)16-23(14-8-19-5-11-21(43-2)12-6-19)45-34(28)32(41)36(31(30)40)46-35(29)33(24)44-22/h3-6,9-12,15-17,30-32,36,39-41H,7-8,13-14H2,1-2H3/t30-,31-,32+,36+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C36H32O10 |
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Average Mass | 624.6420 Da |
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Monoisotopic Mass | 624.19955 Da |
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IUPAC Name | (1R,13R,14S,21S)-3,14,21-trihydroxy-8,17-bis[2-(4-methoxyphenyl)ethyl]-9,12,16-trioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicosa-2,4,7,10,15(20),17-hexaene-6,19-dione |
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Traditional Name | (1R,13R,14S,21S)-3,14,21-trihydroxy-8,17-bis[2-(4-methoxyphenyl)ethyl]-9,12,16-trioxapentacyclo[11.7.1.0^{2,11}.0^{5,10}.0^{15,20}]henicosa-2,4,7,10,15(20),17-hexaene-6,19-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CCC2=CC(=O)C3=C(O2)[C@@H](O)[C@@H]2OC4=C5OC(CCC6=CC=C(OC)C=C6)=CC(=O)C5=CC(O)=C4[C@H]3[C@@H]2O)C=C1 |
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InChI Identifier | InChI=1S/C36H32O10/c1-42-20-9-3-18(4-10-20)7-13-22-15-25(37)24-17-27(39)29-30-28-26(38)16-23(14-8-19-5-11-21(43-2)12-6-19)45-34(28)32(41)36(31(30)40)46-35(29)33(24)44-22/h3-6,9-12,15-17,30-32,36,39-41H,7-8,13-14H2,1-2H3/t30-,31-,32+,36+/m0/s1 |
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InChI Key | DHDWLZOYAPNQPI-FJLMOIIKSA-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 chromones. Chromones are compounds containing a benzopyran-4-one moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | Chromones |
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Alternative Parents | |
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Substituents | - Chromone
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Heteroaromatic compound
- Secondary alcohol
- Oxacycle
- Polyol
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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