Record Information |
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Version | 2.0 |
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Created at | 2022-12-22 12:23:20 UTC |
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Updated at | 2024-09-03 04:15:17 UTC |
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NP-MRD ID | NP0331305 |
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Natural Product DOI | https://doi.org/10.57994/0214 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Ircinialactam I |
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Description | SCHEMBL22963156 belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Ircinialactam I was first documented in 2018 (PMID: 28888966). Based on a literature review very few articles have been published on SCHEMBL22963156. |
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Structure | C[C@@H](CCC\C(C)=C\CC\C(C)=C\CCC1=CCN(CCC2=CC=CC=C2)C1=O)\C=C1/OC(=O)C(C)=C1O InChI=1S/C33H43NO4/c1-24(13-9-15-26(3)23-30-31(35)27(4)33(37)38-30)11-8-12-25(2)14-10-18-29-20-22-34(32(29)36)21-19-28-16-6-5-7-17-28/h5-7,11,14,16-17,20,23,26,35H,8-10,12-13,15,18-19,21-22H2,1-4H3/b24-11+,25-14+,30-23-/t26-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H43NO4 |
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Average Mass | 517.7100 Da |
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Monoisotopic Mass | 517.31921 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](CCC\C(C)=C\CC\C(C)=C\CCC1=CCN(CCC2=CC=CC=C2)C1=O)\C=C1/OC(=O)C(C)=C1O |
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InChI Identifier | InChI=1S/C33H43NO4/c1-24(13-9-15-26(3)23-30-31(35)27(4)33(37)38-30)11-8-12-25(2)14-10-18-29-20-22-34(32(29)36)21-19-28-16-6-5-7-17-28/h5-7,11,14,16-17,20,23,26,35H,8-10,12-13,15,18-19,21-22H2,1-4H3/b24-11+,25-14+,30-23-/t26-/m0/s1 |
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InChI Key | IXIDOPDNTVRGTE-RNAOXRQNSA-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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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2024-05-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2024-05-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2024-05-13 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2024-05-13 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2024-05-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2024-05-13 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2024-05-13 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | a.salim@uq.edu.au | Not Available | Not Available | 2022-12-22 | 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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sp. (CMB-01018) | | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. |
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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 | Terpene lactones |
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Direct Parent | Diterpene lactones |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Diterpene lactone
- Benzenoid
- 2-furanone
- Monocyclic benzene moiety
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary carboxylic acid amide
- Pyrroline
- Enol ester
- Dihydrofuran
- Lactone
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Enol
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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