Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 05:31:30 UTC |
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Updated at | 2022-09-02 05:31:30 UTC |
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NP-MRD ID | NP0149611 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-(2,3-dihydroxy-6-methylheptan-2-yl)-13-hydroxy-7,11-dimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-1(18)-en-17-one |
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Description | 6-(2,3-Dihydroxy-6-methylheptan-2-yl)-13-hydroxy-7,11-dimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadec-1(18)-en-17-one belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 6-(2,3-dihydroxy-6-methylheptan-2-yl)-13-hydroxy-7,11-dimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-1(18)-en-17-one is found in Brainea insignis. 6-(2,3-Dihydroxy-6-methylheptan-2-yl)-13-hydroxy-7,11-dimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]Octadec-1(18)-en-17-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)CCC(O)C(C)(O)C1CC2OC22C3=CC(=O)C4CC(OC5OC(CO)C(O)C(O)C5O)C(O)CC4(C)C3CCC12C InChI=1S/C33H52O11/c1-15(2)6-7-24(37)32(5,41)23-12-25-33(44-25)17-10-19(35)18-11-21(42-29-28(40)27(39)26(38)22(14-34)43-29)20(36)13-30(18,3)16(17)8-9-31(23,33)4/h10,15-16,18,20-29,34,36-41H,6-9,11-14H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C33H52O11 |
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Average Mass | 624.7680 Da |
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Monoisotopic Mass | 624.35096 Da |
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IUPAC Name | 6-(2,3-dihydroxy-6-methylheptan-2-yl)-13-hydroxy-7,11-dimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-1(18)-en-17-one |
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Traditional Name | 6-(2,3-dihydroxy-6-methylheptan-2-yl)-13-hydroxy-7,11-dimethyl-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadec-1(18)-en-17-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CCC(O)C(C)(O)C1CC2OC22C3=CC(=O)C4CC(OC5OC(CO)C(O)C(O)C5O)C(O)CC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C33H52O11/c1-15(2)6-7-24(37)32(5,41)23-12-25-33(44-25)17-10-19(35)18-11-21(42-29-28(40)27(39)26(38)22(14-34)43-29)20(36)13-30(18,3)16(17)8-9-31(23,33)4/h10,15-16,18,20-29,34,36-41H,6-9,11-14H2,1-5H3 |
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InChI Key | DXNDVPXPNDDWTO-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Steroidal glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Cholesterol
- Steroidal glycoside
- Ecdysteroid
- Diterpenoid
- Delta-7-steroid
- Terpene glycoside
- Naphthopyran
- Glycosyl compound
- O-glycosyl compound
- Naphthalene
- Cyclohexenone
- Pyran
- Monosaccharide
- Oxane
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Acetal
- Polyol
- Primary alcohol
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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