| Record Information |
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| Version | 2.0 |
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| Created at | 2024-01-04 04:06:16 UTC |
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| Updated at | 2024-09-03 04:18:45 UTC |
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| NP-MRD ID | NP0332301 |
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| Natural Product DOI | https://doi.org/10.57994/1503 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | terreuside A |
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| Description | Terreuside 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 terreuside A. |
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| Structure | [H][C@@]1(CN2C3=CC=CC=C3[C@]3(O)C4=C(O[C@]23[H])C(OC)=C(C2=CNC3=C2C=CC=C3)C(O)=C4OC)C(=O)C[C@H]2[C@@H]3CC[C@H](C(O)=O)[C@]12CC3(C)C InChI=1S/C39H40N2O8/c1-37(2)18-38-23(35(44)45)14-13-21(37)24(38)15-28(42)25(38)17-41-27-12-8-6-10-22(27)39(46)30-33(48-4)31(43)29(32(47-3)34(30)49-36(39)41)20-16-40-26-11-7-5-9-19(20)26/h5-12,16,21,23-25,36,40,43,46H,13-15,17-18H2,1-4H3,(H,44,45)/t21-,23+,24-,25+,36-,38-,39-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C39H40N2O8 |
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| Average Mass | 664.7550 Da |
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| Monoisotopic Mass | 664.27847 Da |
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| IUPAC Name | (1S,2R,5S,6S,9S)-2-{[(1S,9S)-1,4-dihydroxy-5-(1H-indol-3-yl)-3,6-dimethoxy-8-oxa-10-azatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2(7),3,5,11,13,15-hexaen-10-yl]methyl}-11,11-dimethyl-3-oxotricyclo[4.3.2.0^{1,5}]undecane-9-carboxylic acid |
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| Traditional Name | (1S,2R,5S,6S,9S)-2-{[(1S,9S)-1,4-dihydroxy-5-(1H-indol-3-yl)-3,6-dimethoxy-8-oxa-10-azatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2(7),3,5,11,13,15-hexaen-10-yl]methyl}-11,11-dimethyl-3-oxotricyclo[4.3.2.0^{1,5}]undecane-9-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(CN2C3=CC=CC=C3[C@]3(O)C4=C(O[C@]23[H])C(OC)=C(C2=CNC3=C2C=CC=C3)C(O)=C4OC)C(=O)C[C@H]2[C@@H]3CC[C@H](C(O)=O)[C@]12CC3(C)C |
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| InChI Identifier | InChI=1S/C39H40N2O8/c1-37(2)18-38-23(35(44)45)14-13-21(37)24(38)15-28(42)25(38)17-41-27-12-8-6-10-22(27)39(46)30-33(48-4)31(43)29(32(47-3)34(30)49-36(39)41)20-16-40-26-11-7-5-9-19(20)26/h5-12,16,21,23-25,36,40,43,46H,13-15,17-18H2,1-4H3,(H,44,45)/t21-,23+,24-,25+,36-,38-,39-/m0/s1 |
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| InChI Key | MDLXGXWNGADDEZ-RJNKUXNJSA-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, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum | | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental) | t.sritharan@uq.edu.au | Not Available | Not Available | 2024-01-04 | 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
- 3-phenylpyrrole
- Coumaran
- Indole or derivatives
- Indole
- Dialkylarylamine
- Anisole
- Hydroxy fatty acid
- Heterocyclic fatty acid
- Branched fatty acid
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- N-alkylpyrrolidine
- Substituted pyrrole
- Heteroaromatic compound
- Tertiary alcohol
- Pyrrolidine
- Pyrrole
- Dihydrofuran
- Amino acid
- Cyclic ketone
- Ketone
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Monocarboxylic acid or derivatives
- Ether
- Secondary aliphatic amine
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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