Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:31:36 UTC |
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Updated at | 2022-09-07 21:31:36 UTC |
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NP-MRD ID | NP0256633 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,3e,5s)-6-hydroxy-2,5-dimethoxy-6-methylhept-3-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate |
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Description | (22E,24S)-20,24-Dimethoxy-5alpha-dammarane-22-ene-3beta,25-diol 3-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,3ar,3br,5ar,7s,9ar,9br,11ar)-1-[(2s,3e,5s)-6-hydroxy-2,5-dimethoxy-6-methylhept-3-en-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate is found in Ficus pumila. Based on a literature review very few articles have been published on (22E,24S)-20,24-Dimethoxy-5alpha-dammarane-22-ene-3beta,25-diol 3-acetate. |
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Structure | CO[C@@H](\C=C\[C@](C)(OC)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]21C)C(C)(C)O InChI=1S/C34H58O5/c1-22(35)39-27-16-18-31(6)25(29(27,2)3)15-20-33(8)26(31)13-12-23-24(14-19-32(23,33)7)34(9,38-11)21-17-28(37-10)30(4,5)36/h17,21,23-28,36H,12-16,18-20H2,1-11H3/b21-17+/t23-,24+,25+,26-,27+,28+,31+,32-,33-,34+/m1/s1 |
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Synonyms | Value | Source |
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(22E,24S)-20,24-Dimethoxy-5a-dammarane-22-ene-3b,25-diol 3-acetate | Generator | (22E,24S)-20,24-Dimethoxy-5a-dammarane-22-ene-3b,25-diol 3-acetic acid | Generator | (22E,24S)-20,24-Dimethoxy-5alpha-dammarane-22-ene-3beta,25-diol 3-acetic acid | Generator | (22E,24S)-20,24-Dimethoxy-5α-dammarane-22-ene-3β,25-diol 3-acetate | Generator | (22E,24S)-20,24-Dimethoxy-5α-dammarane-22-ene-3β,25-diol 3-acetic acid | Generator |
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Chemical Formula | C34H58O5 |
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Average Mass | 546.8330 Da |
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Monoisotopic Mass | 546.42842 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H](\C=C\[C@](C)(OC)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]21C)C(C)(C)O |
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InChI Identifier | InChI=1S/C34H58O5/c1-22(35)39-27-16-18-31(6)25(29(27,2)3)15-20-33(8)26(31)13-12-23-24(14-19-32(23,33)7)34(9,38-11)21-17-28(37-10)30(4,5)36/h17,21,23-28,36H,12-16,18-20H2,1-11H3/b21-17+/t23-,24+,25+,26-,27+,28+,31+,32-,33-,34+/m1/s1 |
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InChI Key | HLNFTPLWEBVCNK-MCUUEHEPSA-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 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
- 25-hydroxysteroid
- Steroid ester
- 14-alpha-methylsteroid
- Steroid
- Tertiary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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