Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 22:20:27 UTC |
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Updated at | 2022-09-06 22:20:27 UTC |
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NP-MRD ID | NP0238864 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4,10-dihydroxy-7-methoxy-13,17,17-trimethyl-12-oxapentacyclo[11.4.1.0²,¹¹.0³,⁸.0¹⁶,¹⁸]octadeca-2,4,6,8,10-pentaene-5-carboxylate |
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Description | Methyl 4,10-dihydroxy-7-methoxy-13,17,17-trimethyl-12-oxapentacyclo[11.4.1.0²,¹¹.0³,⁸.0¹⁶,¹⁸]Octadeca-2,4,6,8,10-pentaene-5-carboxylate belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. methyl 4,10-dihydroxy-7-methoxy-13,17,17-trimethyl-12-oxapentacyclo[11.4.1.0²,¹¹.0³,⁸.0¹⁶,¹⁸]octadeca-2,4,6,8,10-pentaene-5-carboxylate is found in Rhodopentas bussei. Methyl 4,10-dihydroxy-7-methoxy-13,17,17-trimethyl-12-oxapentacyclo[11.4.1.0²,¹¹.0³,⁸.0¹⁶,¹⁸]Octadeca-2,4,6,8,10-pentaene-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=CC(OC)=C2C=C(O)C3=C(C4C5C(CCC5(C)O3)C4(C)C)C2=C1O InChI=1S/C23H26O6/c1-22(2)12-6-7-23(3)17(12)18(22)16-15-10(8-13(24)20(16)29-23)14(27-4)9-11(19(15)25)21(26)28-5/h8-9,12,17-18,24-25H,6-7H2,1-5H3 |
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Synonyms | Value | Source |
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Methyl 4,10-dihydroxy-7-methoxy-13,17,17-trimethyl-12-oxapentacyclo[11.4.1.0,.0,.0,]octadeca-2,4,6,8,10-pentaene-5-carboxylic acid | Generator | Methyl 4,10-dihydroxy-7-methoxy-13,17,17-trimethyl-12-oxapentacyclo[11.4.1.0²,¹¹.0³,⁸.0¹⁶,¹⁸]octadeca-2,4,6,8,10-pentaene-5-carboxylic acid | Generator |
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Chemical Formula | C23H26O6 |
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Average Mass | 398.4550 Da |
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Monoisotopic Mass | 398.17294 Da |
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IUPAC Name | methyl 4,10-dihydroxy-7-methoxy-13,17,17-trimethyl-12-oxapentacyclo[11.4.1.0²,¹¹.0³,⁸.0¹⁶,¹⁸]octadeca-2(11),3,5,7,9-pentaene-5-carboxylate |
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Traditional Name | methyl 4,10-dihydroxy-7-methoxy-13,17,17-trimethyl-12-oxapentacyclo[11.4.1.0²,¹¹.0³,⁸.0¹⁶,¹⁸]octadeca-2(11),3,5,7,9-pentaene-5-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC(OC)=C2C=C(O)C3=C(C4C5C(CCC5(C)O3)C4(C)C)C2=C1O |
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InChI Identifier | InChI=1S/C23H26O6/c1-22(2)12-6-7-23(3)17(12)18(22)16-15-10(8-13(24)20(16)29-23)14(27-4)9-11(19(15)25)21(26)28-5/h8-9,12,17-18,24-25H,6-7H2,1-5H3 |
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InChI Key | TVIHKWWLPPRESU-UHFFFAOYSA-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 naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five 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 | Naphthopyrans |
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Sub Class | Not Available |
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Direct Parent | Naphthopyrans |
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Alternative Parents | |
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Substituents | - Naphthopyran
- 2-naphthalenecarboxylic acid
- 2-naphthalenecarboxylic acid or derivatives
- M-methoxybenzoic acid or derivatives
- 2-naphthol
- 1-naphthol
- Chromane
- Benzopyran
- 1-benzopyran
- Salicylic acid or derivatives
- Naphthalene
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Benzenoid
- Pyran
- Methyl ester
- Vinylogous acid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Oxacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- 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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