Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:17:07 UTC |
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Updated at | 2022-09-09 22:17:07 UTC |
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NP-MRD ID | NP0291262 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,9r,11s)-1,5,7-trihydroxy-6,11-dimethyl-4-(3-methylbut-2-en-1-yl)-10,12-dioxatetracyclo[7.4.1.0²,¹¹.0³,⁸]tetradeca-3(8),4,6-trien-13-one |
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Description | Chaetophenol C belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1r,2r,9r,11s)-1,5,7-trihydroxy-6,11-dimethyl-4-(3-methylbut-2-en-1-yl)-10,12-dioxatetracyclo[7.4.1.0²,¹¹.0³,⁸]tetradeca-3(8),4,6-trien-13-one is found in Dichotomopilus indicus. It was first documented in 2016 (PMID: 26549741). Based on a literature review very few articles have been published on Chaetophenol C (PMID: 28782961). |
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Structure | CC(C)=CCC1=C(O)C(C)=C(O)C2=C1[C@H]1[C@]3(C)OC(=O)[C@@]1(O)C[C@H]2O3 InChI=1S/C19H22O6/c1-8(2)5-6-10-12-13(15(21)9(3)14(10)20)11-7-19(23)16(12)18(4,24-11)25-17(19)22/h5,11,16,20-21,23H,6-7H2,1-4H3/t11-,16+,18+,19-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C19H22O6 |
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Average Mass | 346.3790 Da |
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Monoisotopic Mass | 346.14164 Da |
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IUPAC Name | (1R,2R,9R,11S)-1,5,7-trihydroxy-6,11-dimethyl-4-(3-methylbut-2-en-1-yl)-10,12-dioxatetracyclo[7.4.1.0^{2,11}.0^{3,8}]tetradeca-3,5,7-trien-13-one |
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Traditional Name | (1R,2R,9R,11S)-1,5,7-trihydroxy-6,11-dimethyl-4-(3-methylbut-2-en-1-yl)-10,12-dioxatetracyclo[7.4.1.0^{2,11}.0^{3,8}]tetradeca-3,5,7-trien-13-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC1=C(O)C(C)=C(O)C2=C1[C@H]1[C@]3(C)OC(=O)[C@@]1(O)C[C@H]2O3 |
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InChI Identifier | InChI=1S/C19H22O6/c1-8(2)5-6-10-12-13(15(21)9(3)14(10)20)11-7-19(23)16(12)18(4,24-11)25-17(19)22/h5,11,16,20-21,23H,6-7H2,1-4H3/t11-,16+,18+,19-/m1/s1 |
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InChI Key | DJIRCBPBYQGYRJ-PFMQWVDZSA-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthofurans |
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Sub Class | Not Available |
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Direct Parent | Naphthofurans |
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Alternative Parents | |
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Substituents | - Naphthofuran
- 2-benzopyran
- Tetralin
- Isochromane
- Benzopyran
- Furopyran
- Ketal
- Dioxepane
- 1,3-dioxepane
- Benzenoid
- Pyran
- Oxane
- Gamma butyrolactone
- Tetrahydrofuran
- Tertiary alcohol
- Furan
- Lactone
- Carboxylic acid ester
- Oxacycle
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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