Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 00:17:26 UTC |
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Updated at | 2022-09-05 00:17:26 UTC |
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NP-MRD ID | NP0204588 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e,4e,6r)-6-[(1r,3ar,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhepta-2,4-dienal |
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Description | Astraeusin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2e,4e,6r)-6-[(1r,3ar,5ar,7s,9as,11ar)-7-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhepta-2,4-dienal is found in Astraeus odoratus. It was first documented in 2022 (PMID: 36070841). Based on a literature review a significant number of articles have been published on Astraeusin B (PMID: 36070826) (PMID: 36070791) (PMID: 36070773) (PMID: 36070707). |
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Structure | C[C@H](\C=C\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h8-10,19,21-22,25-26,32H,11-18H2,1-7H3/b10-8+,20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H46O2 |
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Average Mass | 438.6960 Da |
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Monoisotopic Mass | 438.34978 Da |
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IUPAC Name | (2E,4E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhepta-2,4-dienal |
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Traditional Name | (2E,4E,6R)-6-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhepta-2,4-dienal |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](\C=C\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 |
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InChI Identifier | InChI=1S/C30H46O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h8-10,19,21-22,25-26,32H,11-18H2,1-7H3/b10-8+,20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 |
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InChI Key | YWWKREGHNURJMN-QEVHIPFISA-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
- 27-oxosteroid
- 26-oxosteroid
- 14-alpha-methylsteroid
- 3-beta-hydroxysteroid
- Oxosteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Steroid
- Enal
- Cyclic alcohol
- Alpha,beta-unsaturated aldehyde
- Secondary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- 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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General References | - Lokras A, Chakravarty A, Rades T, Christensen D, Franzyk H, Thakur A, Foged C: Simultaneous quantification of multiple RNA cargos co-loaded into nanoparticle-based delivery systems. Int J Pharm. 2022 Oct 15;626:122171. doi: 10.1016/j.ijpharm.2022.122171. Epub 2022 Sep 5. [PubMed:36070841 ]
- Grydziuszko E, Phelps A, Bruton K, Jordana M, Koenig JFE: Heterogeneity, subsets, and plasticity of T follicular helper cells in allergy. J Allergy Clin Immunol. 2022 Nov;150(5):990-998. doi: 10.1016/j.jaci.2022.08.023. Epub 2022 Sep 6. [PubMed:36070826 ]
- Zhang R, Niu J: Early identification of correlated risk factors can improve the prognosis of patients with postoperative intracranial infection. J Neurol Surg A Cent Eur Neurosurg. 2022 Sep 7. doi: 10.1055/a-1938-0202. [PubMed:36070791 ]
- Wang Y, Yi H, Wang J, Song Y: Early Surgery (Within 24 Hours) Benefits Patients Suffering from Acute Thoracolumbar Spinal Cord Injury: A Meta-analysis. Clin Spine Surg. 2022 Sep 2. doi: 10.1097/BSD.0000000000001385. [PubMed:36070773 ]
- Huang DQ, Lee DH, Le MH, Le A, Yeo YH, Trinh HN, Chung M, Nguyen V, Johnson T, Zhang JQ, Wong C, Wong C, Li J, Cheung R, Nguyen MH: Liver Complications in Untreated Treatment-Ineligible versus Treated Treatment-Eligible Patients with Hepatitis B. Dig Dis. 2023;41(1):115-123. doi: 10.1159/000526933. Epub 2022 Sep 7. [PubMed:36070707 ]
- LOTUS database [Link]
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