| Record Information |
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| Version | 2.0 |
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| Created at | 2024-06-24 22:51:44 UTC |
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| Updated at | 2025-02-11 15:48:55 UTC |
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| NP-MRD ID | NP0333491 |
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| Natural Product DOI | https://doi.org/10.57994/2945 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Astracondensatol C |
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| Description | Astracondensatol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Astracondensatol C. |
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| Structure | [H][C@@]1([C@@H](O)C[C@@]2(C)[C@]3([H])C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CCC(=O)OC4(C)C)[C@@]1(C)CC[C@@H](O)C(C)(C)O1 InChI=1S/C30H48O6/c1-24(2)20(33)8-10-28(7,36-24)23-18(32)15-27(6)19-14-17(31)22-25(3,4)35-21(34)9-11-30(22)16-29(19,30)13-12-26(23,27)5/h17-20,22-23,31-33H,8-16H2,1-7H3/t17-,18-,19-,20+,22-,23-,26+,27-,28+,29-,30+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C30H48O6 |
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| Average Mass | 504.7080 Da |
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| Monoisotopic Mass | 504.34509 Da |
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| IUPAC Name | (1S,3R,9S,10S,12S,13S,15S,16R,17R)-10,15-dihydroxy-16-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadecan-6-one |
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| Traditional Name | (1S,3R,9S,10S,12S,13S,15S,16R,17R)-10,15-dihydroxy-16-[(2R,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadecan-6-one |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1([C@@H](O)C[C@@]2(C)[C@]3([H])C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CCC(=O)OC4(C)C)[C@@]1(C)CC[C@@H](O)C(C)(C)O1 |
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| InChI Identifier | InChI=1S/C30H48O6/c1-24(2)20(33)8-10-28(7,36-24)23-18(32)15-27(6)19-14-17(31)22-25(3,4)35-21(34)9-11-30(22)16-29(19,30)13-12-26(23,27)5/h17-20,22-23,31-33H,8-16H2,1-7H3/t17-,18-,19-,20+,22-,23-,26+,27-,28+,29-,30+/m0/s1 |
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| InChI Key | OIPUMMFJDYNBAB-RHOKMNKPSA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| NOESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum | | FAILED_TO_DETECT NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum | | FAILED_TO_DETECT NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum | | FAILED_TO_DETECT NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C5D5N, experimental) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, C5D5N, experimental) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, C5D5N, experimental) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum |
| | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| | Chemical Shift Submissions |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 1H NMR Spectrum (1D, 400.18360162, C5D5N, simulated) | faydogan@olemiss.edu | University of Mississippi | Sophie Fadime Aydogan | 2024-06-24 | View Spectrum |
| | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Astragalus condensatus | | |
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| Chemical Taxonomy |
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| Description | This compound 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
- Fatty alcohol ester
- Carbocyclic fatty acid
- Caprolactone
- Oxepane
- Hydroxy fatty acid
- Fatty acid ester
- Fatty acyl
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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