Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:13:29 UTC |
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Updated at | 2022-09-09 22:13:29 UTC |
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NP-MRD ID | NP0291216 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,4ar)-3-acetyl-4a-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1h-tetracene-2,5-dione |
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Description | (1S,4aR)-3-acetyl-4a-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6,7,9-tetrahydroxy-1-methoxy-1,2,4a,5,12,12a-hexahydrotetracene-2,5-dione belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (1s,4ar)-3-acetyl-4a-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1h-tetracene-2,5-dione is found in Streptomyces argillaceus. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on (1S,4aR)-3-acetyl-4a-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6,7,9-tetrahydroxy-1-methoxy-1,2,4a,5,12,12a-hexahydrotetracene-2,5-dione (PMID: 36115691) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692). |
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Structure | CO[C@H]1C2CC3=C(C(O)=C4C(O)=CC(O)=CC4=C3)C(=O)[C@]2(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(O)=C(C(C)=O)C1=O InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-33,35H,6,8H2,1-3H3/t10-,14?,16-,17+,21-,24+,27-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C27H28O12 |
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Average Mass | 544.5090 Da |
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Monoisotopic Mass | 544.15808 Da |
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IUPAC Name | (1S,4aR)-3-acetyl-4a-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6,7,9-tetrahydroxy-1-methoxy-1,2,4a,5,12,12a-hexahydrotetracene-2,5-dione |
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Traditional Name | (1S,4aR)-3-acetyl-4a-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1C2CC3=C(C(O)=C4C(O)=CC(O)=CC4=C3)C(=O)[C@]2(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(O)=C(C(C)=O)C1=O |
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InChI Identifier | InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-33,35H,6,8H2,1-3H3/t10-,14?,16-,17+,21-,24+,27-/m1/s1 |
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InChI Key | NROOIKAJMQWERE-XARGASECSA-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | O-glycosyl compounds |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- O-glycosyl compound
- 1-naphthol
- 2-naphthol
- Tetralin
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Cyclohexenone
- Benzenoid
- Oxane
- Monosaccharide
- Vinylogous acid
- Cyclic ketone
- Secondary alcohol
- Ketone
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Enol
- Dialkyl ether
- Acetal
- Organic oxide
- Hydrocarbon derivative
- 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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