Record Information |
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Version | 2.0 |
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Created at | 2022-09-07 12:58:00 UTC |
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Updated at | 2022-09-07 12:58:00 UTC |
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NP-MRD ID | NP0250198 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one |
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Description | (2S,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-8-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. (1s,5ar,7r,8s,9as,11ar)-1-[(2r,3r)-2,3-dihydroxy-6-methyl-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-7,8-dihydroxy-9a,11a-dimethyl-1h,2h,4h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-5-one is found in Pfaffia iresinoides. Based on a literature review very few articles have been published on (2S,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-8-one. |
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Structure | CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@H]1C(=O)C3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C33H52O11/c1-30(2,44-29-28(41)27(40)26(39)23(15-34)43-29)10-9-25(38)33(5,42)24-7-6-17-16-12-20(35)19-13-21(36)22(37)14-32(19,4)18(16)8-11-31(17,24)3/h6,19,21-29,34,36-42H,7-15H2,1-5H3/t19-,21+,22-,23+,24-,25+,26+,27-,28+,29-,31-,32+,33+/m0/s1 |
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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 | (2S,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-8-one |
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Traditional Name | (2S,4S,5R,7R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-8-one |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C[C@H]1C(=O)C3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C33H52O11/c1-30(2,44-29-28(41)27(40)26(39)23(15-34)43-29)10-9-25(38)33(5,42)24-7-6-17-16-12-20(35)19-13-21(36)22(37)14-32(19,4)18(16)8-11-31(17,24)3/h6,19,21-29,34,36-42H,7-15H2,1-5H3/t19-,21+,22-,23+,24-,25+,26+,27-,28+,29-,31-,32+,33+/m0/s1 |
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InChI Key | OGSPMXRKDOGBCR-WRPXSQPNSA-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-skeleton
- Cholestane-skeleton
- Steroidal glycoside
- Tetrahydroxy bile acid, alcohol, or derivatives
- Hydroxy bile acid, alcohol, or derivatives
- 22-hydroxysteroid
- Bile acid, alcohol, or derivatives
- 20-hydroxysteroid
- Diterpenoid
- Hydroxysteroid
- 2-hydroxysteroid
- 3-hydroxysteroid
- Oxosteroid
- 6-oxosteroid
- 3-beta-hydroxysteroid
- Terpene glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Fatty acyl glycoside
- Hexose monosaccharide
- Alkyl glycoside
- O-glycosyl compound
- Glycosyl compound
- Cyclohexenone
- Fatty acyl
- Oxane
- Monosaccharide
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Acetal
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Primary alcohol
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Alcohol
- 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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