Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 23:39:03 UTC |
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Updated at | 2022-09-02 23:39:03 UTC |
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NP-MRD ID | NP0164718 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3ar,5ar,9as,11ar)-1-[(1s)-1-[(2s,5r,6r)-6-hydroxy-5-methyloxan-2-yl]ethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one |
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Description | Astraeusin K belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3ar,5ar,9as,11ar)-1-[(1s)-1-[(2s,5r,6r)-6-hydroxy-5-methyloxan-2-yl]ethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one is found in Astraeus odoratus. It was first documented in 2022 (PMID: 36057422). Based on a literature review a significant number of articles have been published on Astraeusin K (PMID: 36057336) (PMID: 36057238) (PMID: 36057229) (PMID: 36057162). |
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Structure | C[C@@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)[C@@H]1CC[C@@H](C)[C@H](O)O1 InChI=1S/C30H48O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h18-20,23-24,26,32H,8-17H2,1-7H3/t18-,19+,20-,23+,24+,26-,28-,29-,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O3 |
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Average Mass | 456.7110 Da |
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Monoisotopic Mass | 456.36035 Da |
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IUPAC Name | (2S,7R,11R,14R,15R)-14-[(1S)-1-[(2S,5R,6R)-6-hydroxy-5-methyloxan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one |
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Traditional Name | (2S,7R,11R,14R,15R)-14-[(1S)-1-[(2S,5R,6R)-6-hydroxy-5-methyloxan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)[C@@H]1CC[C@@H](C)[C@H](O)O1 |
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InChI Identifier | InChI=1S/C30H48O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h18-20,23-24,26,32H,8-17H2,1-7H3/t18-,19+,20-,23+,24+,26-,28-,29-,30+/m1/s1 |
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InChI Key | HYEBEDUHRUQRHO-DTFIVSTGSA-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
- 14-alpha-methylsteroid
- 3-oxo-5-alpha-steroid
- Oxosteroid
- 3-oxosteroid
- Steroid
- Oxane
- Cyclic ketone
- Ketone
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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General References | - Roa-Velazquez D, Xoconostle-Cazares B, Benitez-Cardoza CG, Ortega-Lopez J, Shoshani L, Morales-Rios E, Gallardo-Hernandez S: Expression, purification, and refolding of the recombinant extracellular domain beta1-subunit of the dog Na(+)/K(+)-ATPase of the epithelial cells. Protein Expr Purif. 2022 Dec;200:106167. doi: 10.1016/j.pep.2022.106167. Epub 2022 Aug 31. [PubMed:36057422 ]
- Sherlin V A, Baby JN, Sriram B, Hsu YF, Wang SF, George M: Construction of ANbO(3) (A= Na, K)/f-carbon nanofiber composite: Rapid and real-time electrochemical detection of hydroxychloroquine in environmental samples. Environ Res. 2022 Dec;215(Pt 1):114232. doi: 10.1016/j.envres.2022.114232. Epub 2022 Aug 31. [PubMed:36057336 ]
- Ambroa-Conde A, Giron-Santamaria L, Mosquera-Miguel A, Phillips C, Casares de Cal MA, Gomez-Tato A, Alvarez-Dios J, de la Puente M, Ruiz-Ramirez J, Lareu MV, Freire-Aradas A: Epigenetic age estimation in saliva and in buccal cells. Forensic Sci Int Genet. 2022 Nov;61:102770. doi: 10.1016/j.fsigen.2022.102770. Epub 2022 Aug 27. [PubMed:36057238 ]
- Charkin AN, Yaroshchuk EI, Dudarev OV, Leusov AE, Goriachev VA, Sobolev IS, Gulenko TA, Pipko II, Startsev AM, Semiletov IP: The influence of sedimentation regime on natural radionuclide activity concentration in marine sediments of the East Siberian Arctic Shelf. J Environ Radioact. 2022 Nov;253-254:106988. doi: 10.1016/j.jenvrad.2022.106988. Epub 2022 Aug 31. [PubMed:36057229 ]
- Meng H, Tong X, Zheng Y, Xie G, Ji W, Hei X: Railway accident prediction strategy based on ensemble learning. Accid Anal Prev. 2022 Oct;176:106817. doi: 10.1016/j.aap.2022.106817. Epub 2022 Aug 31. [PubMed:36057162 ]
- LOTUS database [Link]
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