Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 02:46:23 UTC |
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Updated at | 2022-09-02 02:46:23 UTC |
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NP-MRD ID | NP0147212 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-acetyl-13-hydroxy-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-4,6,8,13,15,17,19-heptaen-21-one |
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Description | 3-Acetyl-13-hydroxy-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-4,6,8,13,15,17,19-heptaen-21-one belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 3-acetyl-13-hydroxy-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-4,6,8,13,15,17,19-heptaen-21-one is found in Aspergillus carneus and Aspergillus fumigatus. 3-Acetyl-13-hydroxy-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-4,6,8,13,15,17,19-heptaen-21-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)N1C2N3C(CC2(C2=CC=CC=C12)C(C)(C)C=C)C(=O)NC1=CC=CC=C1C3=O InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30) |
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Synonyms | Not Available |
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Chemical Formula | C25H25N3O3 |
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Average Mass | 415.4930 Da |
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Monoisotopic Mass | 415.18959 Da |
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IUPAC Name | 3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-4,6,8,15,17,19-hexaene-13,21-dione |
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Traditional Name | 3-acetyl-10-(2-methylbut-3-en-2-yl)-1,3,14-triazapentacyclo[10.9.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-4,6,8,15,17,19-hexaene-13,21-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)N1C2N3C(CC2(C2=CC=CC=C12)C(C)(C)C=C)C(=O)NC1=CC=CC=C1C3=O |
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InChI Identifier | InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30) |
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InChI Key | TXNJQKDZOVFCAQ-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 pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Pyrroloindoles |
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Direct Parent | Pyrroloindoles |
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Alternative Parents | |
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Substituents | - Pyrroloindole
- Benzodiazepine
- 1,4-benzodiazepine
- Indole
- Benzenoid
- Pyrrole
- Pyrrolidine
- Tertiary carboxylic acid amide
- Cyclic carboximidic acid
- Acetamide
- Lactam
- Carboxamide group
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Carboxylic acid derivative
- Azacycle
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- 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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