Record Information |
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Version | 2.0 |
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Created at | 2024-05-01 21:42:24 UTC |
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Updated at | 2024-09-03 04:20:36 UTC |
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NP-MRD ID | NP0332893 |
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Natural Product DOI | https://doi.org/10.57994/2173 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Asperustin H |
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Description | Asperustin H belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Asperustin H was first documented in 2024 (PMID: 38441877). Based on a literature review very few articles have been published on Asperustin H. |
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Structure | [H][C@]12O[C@@H](C[C@@]1(O)C1=C(O2)C=C2OC3=C(C(O)=CC=C3CCC(C)(C)O)C(=O)C2=C1O)OC InChI=1S/C23H24O9/c1-22(2,27)7-6-10-4-5-11(24)15-18(25)16-12(30-20(10)15)8-13-17(19(16)26)23(28)9-14(29-3)32-21(23)31-13/h4-5,8,14,21,24,26-28H,6-7,9H2,1-3H3/t14-,21-,23+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H24O9 |
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Average Mass | 444.4360 Da |
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Monoisotopic Mass | 444.14203 Da |
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IUPAC Name | (4R,6S,8S)-2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-6-methoxy-7,9,13-trioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1,3(10),11,14(19),15,17-hexaen-20-one |
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Traditional Name | (4R,6S,8S)-2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-6-methoxy-7,9,13-trioxapentacyclo[10.8.0.0^{3,10}.0^{4,8}.0^{14,19}]icosa-1,3(10),11,14(19),15,17-hexaen-20-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12O[C@@H](C[C@@]1(O)C1=C(O2)C=C2OC3=C(C(O)=CC=C3CCC(C)(C)O)C(=O)C2=C1O)OC |
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InChI Identifier | InChI=1S/C23H24O9/c1-22(2,27)7-6-10-4-5-11(24)15-18(25)16-12(30-20(10)15)8-13-17(19(16)26)23(28)9-14(29-3)32-21(23)31-13/h4-5,8,14,21,24,26-28H,6-7,9H2,1-3H3/t14-,21-,23+/m0/s1 |
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InChI Key | ZBBLSPVHCOHEAE-OAJKGFPOSA-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, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental) | ruanhl@hust.edu.cn | Huazhong University of Science and Technology | Han-Li Ruan | 2024-05-01 | 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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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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ustus NRRL 5856 | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as 4-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 4-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 1-benzopyrans |
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Direct Parent | 4-prenylated xanthones |
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Alternative Parents | |
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Substituents | - 4-prenylated xanthone
- Furanochromone
- Chromone
- Coumaran
- Furofuran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Dihydropyranone
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Pyran
- Beta-hydroxy ketone
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Tetrahydrofuran
- Tertiary alcohol
- Enone
- Dihydrofuran
- Acryloyl-group
- Ketone
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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