Record Information |
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Version | 2.0 |
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Created at | 2022-09-06 23:03:50 UTC |
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Updated at | 2022-09-06 23:03:50 UTC |
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NP-MRD ID | NP0239457 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3ar,3bs,5ar,9ar,9bs)-1-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,7-dione |
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Description | (1S,2R,7R,10S,11R)-14-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-14-ene-5,13-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3ar,3bs,5ar,9ar,9bs)-1-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-3a,3b,6,6,9a-pentamethyl-3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,7-dione is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on (1S,2R,7R,10S,11R)-14-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-14-ene-5,13-dione. |
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Structure | C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O InChI=1S/C30H46O4/c1-17(15-19(31)25-27(4,5)34-25)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h17,19,21-22,25,31H,9-16H2,1-8H3/t17-,19+,21+,22+,25-,28+,29+,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H46O4 |
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Average Mass | 470.6940 Da |
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Monoisotopic Mass | 470.33961 Da |
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IUPAC Name | (1S,2R,7R,10S,11R)-14-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-ene-5,13-dione |
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Traditional Name | (1S,2R,7R,10S,11R)-14-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-ene-5,13-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2CC[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O |
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InChI Identifier | InChI=1S/C30H46O4/c1-17(15-19(31)25-27(4,5)34-25)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h17,19,21-22,25,31H,9-16H2,1-8H3/t17-,19+,21+,22+,25-,28+,29+,30+/m1/s1 |
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InChI Key | LZUGYEMNRIVESU-UKRPUCOJSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- 23-hydroxysteroid
- 3-oxosteroid
- Hydroxysteroid
- 16-oxosteroid
- Oxosteroid
- 3-oxo-5-alpha-steroid
- Steroid
- Secondary alcohol
- Ketone
- Cyclic ketone
- Ether
- Oxirane
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- 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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