Record Information |
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Version | 1.0 |
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Created at | 2021-06-22 17:25:33 UTC |
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Updated at | 2021-06-22 17:25:33 UTC |
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NP-MRD ID | NP0043847 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Astraeusin J |
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Description | Astraeusin J belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Astraeusin J is found in Astraeus odoratus. It was first documented in 2021 (PMID: 34610218). Based on a literature review a significant number of articles have been published on Astraeusin J (PMID: 34610201) (PMID: 34609788) (PMID: 34609778) (PMID: 34609773). |
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Structure | CO[C@H]1O[C@@H](CC=C1C)[C@@H](C)[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/C31H50O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h9,20-21,24-27,32H,10-18H2,1-8H3/t20-,21+,24-,25-,26+,27-,29+,30+,31-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H50O3 |
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Average Mass | 470.7380 Da |
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Monoisotopic Mass | 470.37600 Da |
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IUPAC Name | (2S,5R,7R,11R,14R,15R)-14-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol |
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Traditional Name | (2S,5R,7R,11R,14R,15R)-14-[(1S)-1-[(2S,6S)-6-methoxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1O[C@@H](CC=C1C)[C@@H](C)[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/C31H50O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h9,20-21,24-27,32H,10-18H2,1-8H3/t20-,21+,24-,25-,26+,27-,29+,30+,31-/m0/s1 |
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InChI Key | DUCQVEBTYJTSOK-KDFMDVDSSA-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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1D NMR | 13C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Astraeus odoratus | Linigton's dataset | - Masahiko Isaka, Somporn Palasarn, Prasert Srikitikulchai, Vanicha Vichai, Somjit Komwijit. Astrae...
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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-alpha-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- Steroid
- Pyran
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- 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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General References | - Olszewski R, Ptaszynski P, Cygankiewicz I, Kaczmarek K: Impedance fluctuation and steam pop occurrence during radiofrequency current ablation: An experimental in vitro model. Adv Clin Exp Med. 2021 Oct 5. doi: 10.17219/acem/136845. [PubMed:34610218 ]
- Zhu Y, Li C, Yu J, Yu L, Shao W, Shang S: Interaction of remimazolam benzenesulfonate and human serum albumin: a simulated physiological study. Luminescence. 2021 Oct 5. doi: 10.1002/bio.4145. [PubMed:34610201 ]
- Tabara Y, Nakatani E, Miyachi Y: Body mass index, functional disability and all-cause mortality in 330 000 older adults: The Shizuoka study. Geriatr Gerontol Int. 2021 Oct 5. doi: 10.1111/ggi.14286. [PubMed:34609788 ]
- Farley K, Koos MRM, Che Y, Horst R, Limberakis C, Bellenger J, Lira R, Gil-Silva L, Gil R: Cross-linked poly-4-acrylomorpholine: a flexible and reversibly compressible aligning gel for anisotropic NMR analysis of peptides and small molecules in water. Angew Chem Int Ed Engl. 2021 Oct 5. doi: 10.1002/anie.202106794. [PubMed:34609778 ]
- Narita Y, Muragaki Y, Kagawa N, Asai K, Nagane M, Matsuda M, Ueki K, Kuroda J, Date I, Kobayashi H, Kumabe T, Beppu T, Kanamori M, Kasai S, Nishimura Y, Xiong H, Ocampo C, Yamada M, Mishima K: Safety and Efficacy of Depatuxizumab Mafodotin in Japanese Patients With Malignant Glioma: A Non-randomized, Phase 1/2 Trial. Cancer Sci. 2021 Oct 5. doi: 10.1111/cas.15153. [PubMed:34609773 ]
- Masahiko Isaka, Somporn Palasarn, Prasert Srikitikulchai, Vanicha Vichai, Somjit Komwijit (2016). Masahiko Isaka, Somporn Palasarn, Prasert Srikitikulchai, Vanicha Vichai, Somjit Komwijit. Astraeusins A–L, lanostane triterpenoids from the edible mushroom Astraeus odoratus. Tetrahedron Volume 72, Issue 23, 9 June 2016, Pages 3288-3295 DOI: 10.1016/j.tet.2016.04.057. Tetrahedron.
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