Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:13:13 UTC |
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Updated at | 2022-09-09 22:13:13 UTC |
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NP-MRD ID | NP0291213 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,2r,3as,3bs,9br,11ar)-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-8-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2r,4e)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-1h,2h,3h,3bh,11h-cyclopenta[a]phenanthren-10-one |
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Description | Cabenoside A 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. Based on a literature review very few articles have been published on Cabenoside A. |
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Structure | CC1=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C=C[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@](C)(O)C(O)\C=C\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C InChI=1S/C35H50O12/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,45)23(38)10-11-31(2,3)44)33(32,5)14-24(39)34(22,6)18(17)12-20(25(16)40)46-30-28(43)27(42)26(41)21(15-36)47-30/h8-12,19,21-23,26-30,36-38,40-45H,13-15H2,1-7H3/b11-10+/t19-,21-,22+,23?,26-,27+,28-,29+,30-,32+,33-,34+,35+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H50O12 |
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Average Mass | 662.7730 Da |
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Monoisotopic Mass | 662.33023 Da |
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IUPAC Name | (1R,10S,11S,13R,14R,15R)-5,13-dihydroxy-1,6,11,15-tetramethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,4E)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5,8-tetraen-17-one |
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Traditional Name | (1R,10S,11S,13R,14R,15R)-5,13-dihydroxy-1,6,11,15-tetramethyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R,4E)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5,8-tetraen-17-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC2=C1C=C[C@H]1[C@]3(C)C[C@@H](O)[C@H]([C@@](C)(O)C(O)\C=C\C(C)(C)O)[C@@]3(C)CC(=O)[C@@]21C |
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InChI Identifier | InChI=1S/C35H50O12/c1-16-17-8-9-22-32(4)13-19(37)29(35(7,45)23(38)10-11-31(2,3)44)33(32,5)14-24(39)34(22,6)18(17)12-20(25(16)40)46-30-28(43)27(42)26(41)21(15-36)47-30/h8-12,19,21-23,26-30,36-38,40-45H,13-15H2,1-7H3/b11-10+/t19-,21-,22+,23?,26-,27+,28-,29+,30-,32+,33-,34+,35+/m1/s1 |
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InChI Key | QQSPBRWQTFVPRX-OIVSLDCNSA-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 | Not Available |
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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 | - Steroidal glycoside
- 25-hydroxysteroid
- 20-hydroxysteroid
- 14-alpha-methylsteroid
- 16-hydroxysteroid
- 16-alpha-hydroxysteroid
- Oxosteroid
- 11-oxosteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Phenolic glycoside
- Phenanthrene
- Hexose monosaccharide
- O-glycosyl compound
- 2-naphthol
- Glycosyl compound
- Naphthalene
- Benzenoid
- Oxane
- Monosaccharide
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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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