Record Information |
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Version | 1.0 |
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Created at | 2020-09-23 01:59:58 UTC |
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Updated at | 2021-08-10 02:55:58 UTC |
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NP-MRD ID | NP0001645 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Asterriquinone SU-5500 |
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Provided By | NPAtlas |
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Description | 4-Hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Asterriquinone SU-5500 is found in Aspergillus candidus. It was first documented in 1999 (PMID: 10348035). Based on a literature review very few articles have been published on 4-hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate. |
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Structure | [H]OC1=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C(OC(=O)C([H])([H])[H])=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=O InChI=1S/C34H32N2O5/c1-18(2)14-16-25-27(21-10-6-8-12-23(21)35-25)29-31(38)32(39)30(34(33(29)40)41-20(5)37)28-22-11-7-9-13-24(22)36-26(28)17-15-19(3)4/h6-15,35-36,38H,16-17H2,1-5H3 |
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Synonyms | Value | Source |
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4-Hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetic acid | Generator |
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Chemical Formula | C34H32N2O5 |
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Average Mass | 548.6390 Da |
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Monoisotopic Mass | 548.23112 Da |
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IUPAC Name | 4-hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate |
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Traditional Name | 4-hydroxy-2,5-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C(OC(=O)C([H])([H])[H])=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=O |
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InChI Identifier | InChI=1S/C34H32N2O5/c1-18(2)14-16-25-27(21-10-6-8-12-23(21)35-25)29-31(38)32(39)30(34(33(29)40)41-20(5)37)28-22-11-7-9-13-24(22)36-26(28)17-15-19(3)4/h6-15,35-36,38H,16-17H2,1-5H3 |
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InChI Key | GLHSYPGYNYXAQE-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. |
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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 | Indoles |
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Direct Parent | Indoles |
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Alternative Parents | |
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Substituents | - Indole
- P-benzoquinone
- Quinone
- Substituted pyrrole
- Benzenoid
- Enol ester
- Pyrrole
- Vinylogous acid
- Heteroaromatic compound
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Enol
- Carboxylic acid derivative
- Azacycle
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- 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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