| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 09:48:33 UTC |
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| Updated at | 2022-09-12 09:48:33 UTC |
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| NP-MRD ID | NP0327325 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 7-(2-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl)-5-hydroxy-10-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3-dien-11-one |
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| Description | 7-(2-{[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl)-5-hydroxy-10-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-1(12),3-dien-11-one 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. 7-(2-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl)-5-hydroxy-10-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3-dien-11-one is found in Bombax ceiba. 7-(2-{[6-({[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl)-5-hydroxy-10-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodeca-1(12),3-dien-11-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC1CC2C(CC(O)C3=COC(=C23)C1=O)C(C)(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C26H38O13/c1-10-4-11-13(5-14(28)12-6-35-21(16(11)12)17(10)29)25(2,3)39-23-20(32)19(31)18(30)15(38-23)7-36-24-22(33)26(34,8-27)9-37-24/h6,10-11,13-15,18-20,22-24,27-28,30-34H,4-5,7-9H2,1-3H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H38O13 |
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| Average Mass | 558.5770 Da |
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| Monoisotopic Mass | 558.23124 Da |
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| IUPAC Name | 7-(2-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl)-5-hydroxy-10-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3-dien-11-one |
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| Traditional Name | 7-(2-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}propan-2-yl)-5-hydroxy-10-methyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodeca-1(12),3-dien-11-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC1CC2C(CC(O)C3=COC(=C23)C1=O)C(C)(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C26H38O13/c1-10-4-11-13(5-14(28)12-6-35-21(16(11)12)17(10)29)25(2,3)39-23-20(32)19(31)18(30)15(38-23)7-36-24-22(33)26(34,8-27)9-37-24/h6,10-11,13-15,18-20,22-24,27-28,30-34H,4-5,7-9H2,1-3H3 |
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| InChI Key | ZUANWKXIWLOPFL-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 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 | - Disaccharide
- O-glycosyl compound
- Benzofuran
- Aryl ketone
- Aryl alkyl ketone
- Oxane
- Furan
- Heteroaromatic compound
- Tertiary alcohol
- Tetrahydrofuran
- Ketone
- Secondary alcohol
- Polyol
- Oxacycle
- Acetal
- Organoheterocyclic compound
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- 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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