Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 02:35:20 UTC |
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Updated at | 2021-07-15 17:26:54 UTC |
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NP-MRD ID | NP0017954 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Spiroxanthoquinodin B |
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Provided By | NPAtlas |
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Description | 3',18'-Dimethyl (1S,2S,3R,3'S,17'R,18'S)-1,3,5,10',12',17'-hexahydroxy-7-methyl-4,14'-dioxo-3,4-dihydro-1H-19'-oxaspiro[naphthalene-2,6'-tetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]Nonadecane]-1',4',8',10',12'-pentaene-3',18'-dicarboxylate belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Spiroxanthoquinodin B is found in Cytospora and Cytospora eugeniae. It was first documented in 2018 (PMID: 29677644). Based on a literature review very few articles have been published on 3',18'-dimethyl (1S,2S,3R,3'S,17'R,18'S)-1,3,5,10',12',17'-hexahydroxy-7-methyl-4,14'-dioxo-3,4-dihydro-1H-19'-oxaspiro[naphthalene-2,6'-tetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]Nonadecane]-1',4',8',10',12'-pentaene-3',18'-dicarboxylate. |
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Structure | [H]OC1=C2C(=O)[C@]([H])(O[H])[C@@]3(C([H])=C([H])[C@]([H])(C(=O)OC([H])([H])[H])C4=C5O[C@@]6(C(=O)OC([H])([H])[H])C(=C(O[H])C5=C(O[H])C([H])=C4C3([H])[H])C(=O)C([H])([H])C([H])([H])[C@@]6([H])O[H])[C@@]([H])(O[H])C2=C([H])C(=C1[H])C([H])([H])[H] InChI=1S/C32H30O13/c1-12-8-15-21(17(34)9-12)25(38)28(40)31(27(15)39)7-6-14(29(41)43-2)20-13(11-31)10-18(35)22-24(37)23-16(33)4-5-19(36)32(23,30(42)44-3)45-26(20)22/h6-10,14,19,27-28,34-37,39-40H,4-5,11H2,1-3H3/t14-,19+,27-,28-,31+,32+/m0/s1 |
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Synonyms | Value | Source |
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3',18'-Dimethyl (1S,2S,3R,3's,17'r,18's)-1,3,5,10',12',17'-hexahydroxy-7-methyl-4,14'-dioxo-3,4-dihydro-1H-19'-oxaspiro[naphthalene-2,6'-tetracyclo[9.8.0.0,.0,]nonadecane]-1',4',8',10',12'-pentaene-3',18'-dicarboxylic acid | Generator |
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Chemical Formula | C32H30O13 |
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Average Mass | 622.5790 Da |
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Monoisotopic Mass | 622.16864 Da |
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IUPAC Name | 3',18'-dimethyl (1S,2S,3R,3'S,17'R,18'S)-1,3,5,10',12',17'-hexahydroxy-7-methyl-4,14'-dioxo-3,4-dihydro-1H-19'-oxaspiro[naphthalene-2,6'-tetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadecane]-1',4',8',10',12'-pentaene-3',18'-dicarboxylate |
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Traditional Name | 3',18'-dimethyl (1S,2S,3R,3'S,17'R,18'S)-1,3,5,10',12',17'-hexahydroxy-7-methyl-4,14'-dioxo-1,3-dihydro-19'-oxaspiro[naphthalene-2,6'-tetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadecane]-1',4',8',10',12'-pentaene-3',18'-dicarboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@H]1C=C[C@]2(CC3=CC(O)=C4C(O)=C5C(=O)CC[C@@H](O)[C@]5(OC4=C13)C(=O)OC)[C@@H](O)C(=O)C1=C(O)C=C(C)C=C1[C@@H]2O |
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InChI Identifier | InChI=1S/C32H30O13/c1-12-8-15-21(17(34)9-12)25(38)28(40)31(27(15)39)7-6-14(29(41)43-2)20-13(11-31)10-18(35)22-24(37)23-16(33)4-5-19(36)32(23,30(42)44-3)45-26(20)22/h6-10,14,19,27-28,34-37,39-40H,4-5,11H2,1-3H3/t14-,19+,27-,28-,31+,32+/m0/s1 |
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InChI Key | VNIZAJZTVLZYGC-VRCXXQDVSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
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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 | Xanthenes |
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Alternative Parents | |
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Substituents | - Xanthene
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Alkyl aryl ether
- Benzenoid
- Hydroxy acid
- Dicarboxylic acid or derivatives
- Vinylogous acid
- Methyl ester
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Polyol
- Ether
- Enol
- Carboxylic acid derivative
- 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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