| Record Information |
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| Version | 2.0 |
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| Created at | 2024-07-10 09:45:13 UTC |
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| Updated at | 2026-02-28 21:55:54 UTC |
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| NP-MRD ID | NP0333584 |
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| Natural Product DOI | https://doi.org/10.57994/3059 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Undobolin A |
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| Description | Undobolin A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Undobolin A was first documented in 2024 (PMID: 39051441). Based on a literature review very few articles have been published on Undobolin A. |
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| Structure | [H][C@@]1(CC[C@]2(C)C[C@]3([H])C(=O)C=C4N(CCO)C(=O)C(CC[C@@]12[H])=C34)[C@@H](C)\C=C/C=C(C)C InChI=1S/C26H35NO3/c1-16(2)6-5-7-17(3)18-10-11-26(4)15-20-23(29)14-22-24(20)19(8-9-21(18)26)25(30)27(22)12-13-28/h5-7,14,17-18,20-21,28H,8-13,15H2,1-4H3/b7-5-/t17-,18+,20+,21-,26+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H35NO3 |
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| Average Mass | 409.5700 Da |
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| Monoisotopic Mass | 409.26169 Da |
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| IUPAC Name | (1S,3R,6R,7S)-12-(2-hydroxyethyl)-3-methyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-azatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadeca-10(16),13-diene-11,15-dione |
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| Traditional Name | (1S,3R,6R,7S)-12-(2-hydroxyethyl)-3-methyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-azatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadeca-10(16),13-diene-11,15-dione |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(CC[C@]2(C)C[C@]3([H])C(=O)C=C4N(CCO)C(=O)C(CC[C@@]12[H])=C34)[C@@H](C)\C=C/C=C(C)C |
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| InChI Identifier | InChI=1S/C26H35NO3/c1-16(2)6-5-7-17(3)18-10-11-26(4)15-20-23(29)14-22-24(20)19(8-9-21(18)26)25(30)27(22)12-13-28/h5-7,14,17-18,20-21,28H,8-13,15H2,1-4H3/b7-5-/t17-,18+,20+,21-,26+/m0/s1 |
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| InChI Key | HENCUJAAMSTIHN-AHCAHWLBSA-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, 600 MHz, CDCl3, experimental) | [email protected] | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | [email protected] | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | [email protected] | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | [email protected] | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | [email protected] | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | [email protected] | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | [email protected] | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | 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, 600.0, Chloroform-d, simulated) | [email protected] | Not Available | Not Available | 2026-02-28 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 150.0, Chloroform-d, simulated) | [email protected] | Not Available | Not Available | 2026-02-28 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600.203706235, CDCl3, simulated) | [email protected] | Huazhong University if Science and technology | Yuyi Zheng | 2024-07-10 | View Spectrum |
| | Species |
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| Species of Origin | | Species Name | Source | Reference |
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| Aspergillus undulatus | | | | Aspergillus undulatus | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- N-acyl-amine
- Vinylogous amide
- Alpha,beta-unsaturated ketone
- Tertiary carboxylic acid amide
- Pyrroline
- Enone
- Acryloyl-group
- Lactam
- Ketone
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Alkanolamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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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