Record Information |
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Version | 2.0 |
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Created at | 2024-02-13 20:21:12 UTC |
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Updated at | 2024-09-03 04:19:26 UTC |
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NP-MRD ID | NP0332504 |
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Natural Product DOI | https://doi.org/10.57994/1757 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | jugione A |
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Description | Jugione A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on jugione A. |
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Structure | COC(=O)[C@@]12OC3=C(C(O)=CC4=C3[C@@H]3C(C)=C[C@@]5(C4)[C@@H](OC(=O)\C=C\C=C\C=C\C)C4=CC=CC(O)=C4C(=O)C5=C3O)C(=O)C1=C(O)[C@@H](O)C[C@@H]2O InChI=1S/C39H34O13/c1-4-5-6-7-8-12-24(44)51-36-19-10-9-11-20(40)27(19)33(47)29-32(46)25-17(2)15-38(29,36)16-18-13-21(41)28-34(48)30-31(45)22(42)14-23(43)39(30,37(49)50-3)52-35(28)26(18)25/h4-13,15,22-23,25,36,40-43,45-46H,14,16H2,1-3H3/b5-4+,7-6+,12-8+/t22-,23-,25-,36-,38-,39-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C39H34O13 |
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Average Mass | 710.6880 Da |
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Monoisotopic Mass | 710.19994 Da |
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IUPAC Name | methyl (1R,10S,12S,13R,17S,27S)-5,9,10,12,18,22-hexahydroxy-29-methyl-27-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,20-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3(16),4,6(15),8,18,21,23,25,28-nonaene-13-carboxylate |
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Traditional Name | methyl (1R,10S,12S,13R,17S,27S)-5,9,10,12,18,22-hexahydroxy-29-methyl-27-[(2E,4E,6E)-octa-2,4,6-trienoyloxy]-7,20-dioxo-14-oxaheptacyclo[15.10.2.0^{1,19}.0^{3,16}.0^{6,15}.0^{8,13}.0^{21,26}]nonacosa-3(16),4,6(15),8,18,21,23,25,28-nonaene-13-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)[C@@]12OC3=C(C(O)=CC4=C3[C@@H]3C(C)=C[C@@]5(C4)[C@@H](OC(=O)\C=C\C=C\C=C\C)C4=CC=CC(O)=C4C(=O)C5=C3O)C(=O)C1=C(O)[C@@H](O)C[C@@H]2O |
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InChI Identifier | InChI=1S/C39H34O13/c1-4-5-6-7-8-12-24(44)51-36-19-10-9-11-20(40)27(19)33(47)29-32(46)25-17(2)15-38(29,36)16-18-13-21(41)28-34(48)30-31(45)22(42)14-23(43)39(30,37(49)50-3)52-35(28)26(18)25/h4-13,15,22-23,25,36,40-43,45-46H,14,16H2,1-3H3/b5-4+,7-6+,12-8+/t22-,23-,25-,36-,38-,39-/m0/s1 |
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InChI Key | YWSIQCAIVJOMSG-MAOQVQEYSA-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, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-02-13 | 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 | Not Available |
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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
- Xanthone
- Xanthene
- Dibenzopyran
- Fatty alcohol ester
- Chromone
- 1-benzopyran
- Tetralin
- Benzopyran
- Chromane
- Aryl ketone
- Gamma-keto acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Dihydropyranone
- Beta-hydroxy acid
- Alkyl aryl ether
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Pyran
- Keto acid
- Hydroxy acid
- Dicarboxylic acid or derivatives
- Beta-hydroxy ketone
- Cyclitol or derivatives
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Enone
- Acryloyl-group
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- 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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