Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:28:39 UTC |
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Updated at | 2022-09-07 20:28:39 UTC |
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NP-MRD ID | NP0255840 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (11r)-6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one |
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Description | (11R)-6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. (11r)-6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one is found in Artocarpus integer. Based on a literature review very few articles have been published on (11R)-6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]Docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one. |
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Structure | CC(C)=CCC1=C2OC3=C([C@H](OC4=CC(O)=C(O)C=C34)C=C(C)C)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2 InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3/t22-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H30O7 |
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Average Mass | 502.5630 Da |
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Monoisotopic Mass | 502.19915 Da |
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IUPAC Name | (11R)-6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one |
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Traditional Name | (11R)-6,7,15-trihydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-11-(2-methylprop-1-en-1-yl)-2,10,20-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=C2OC3=C([C@H](OC4=CC(O)=C(O)C=C34)C=C(C)C)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2 |
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InChI Identifier | InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3/t22-/m1/s1 |
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InChI Key | ZZPIXEJZTXAVCX-JOCHJYFZSA-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 pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. |
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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 | Pyranoflavonoids |
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Direct Parent | Pyranoflavonoids |
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Alternative Parents | |
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Substituents | - Pyranoflavonoid
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Chromone
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Ether
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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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