Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 20:53:58 UTC |
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Updated at | 2022-09-08 20:53:59 UTC |
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NP-MRD ID | NP0273750 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[hydroxy(2-{[1-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid |
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Description | 2-{[Hydroxy(2-{[1-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidic acid belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. 2-{[hydroxy(2-{[1-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3h,3ah,4h,6ah,9h,10h,11h,12h,13h,14h-cycloundeca[d]isoindol-13-yl]amino}phenyl)methylidene]amino}-n-[2-(1h-indol-3-yl)ethenyl]propanimidic acid is found in Aspergillus niveus. Based on a literature review very few articles have been published on 2-{[hydroxy(2-{[1-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidic acid. |
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Structure | CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C=C(C)CCCCC(CC3=O)NC1=CC=CC=C1C(O)=NC(C)C(O)=NC=CC1=CNC2=CC=CC=C12 InChI=1S/C44H55N5O4/c1-26(2)21-38-40-29(5)28(4)23-32-22-27(3)13-7-8-14-33(24-39(50)44(32,40)43(53)49-38)48-37-18-12-10-16-35(37)42(52)47-30(6)41(51)45-20-19-31-25-46-36-17-11-9-15-34(31)36/h9-12,15-20,22-23,25-26,29-30,32-33,38,40,46,48H,7-8,13-14,21,24H2,1-6H3,(H,45,51)(H,47,52)(H,49,53) |
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Synonyms | Value | Source |
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2-{[hydroxy(2-{[1-hydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-15-oxo-3H,4H,6ah,9H,10H,11H,12H,13H,14H,15H,15BH-cycloundeca[e]isoindol-13-yl]amino}phenyl)methylidene]amino}-N-[2-(1H-indol-3-yl)ethenyl]propanimidate | Generator |
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Chemical Formula | C44H55N5O4 |
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Average Mass | 717.9550 Da |
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Monoisotopic Mass | 717.42541 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 | CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C=C(C)CCCCC(CC3=O)NC1=CC=CC=C1C(O)=NC(C)C(O)=NC=CC1=CNC2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C44H55N5O4/c1-26(2)21-38-40-29(5)28(4)23-32-22-27(3)13-7-8-14-33(24-39(50)44(32,40)43(53)49-38)48-37-18-12-10-16-35(37)42(52)47-30(6)41(51)45-20-19-31-25-46-36-17-11-9-15-34(31)36/h9-12,15-20,22-23,25-26,29-30,32-33,38,40,46,48H,7-8,13-14,21,24H2,1-6H3,(H,45,51)(H,47,52)(H,49,53) |
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InChI Key | PCJFHYLIYGCNOL-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Isoindoles and derivatives |
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Sub Class | Isoindoles |
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Direct Parent | Isoindoles |
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Alternative Parents | |
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Substituents | - Indole
- Indole or derivatives
- Isoindole
- Aniline or substituted anilines
- Phenylalkylamine
- Secondary aliphatic/aromatic amine
- Monocyclic benzene moiety
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Cyclic carboximidic acid
- Pyrroline
- Ketone
- Azacycle
- Carboximidic acid
- Carboximidic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Secondary amine
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Amine
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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