| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 09:10:52 UTC |
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| Updated at | 2022-09-10 09:10:52 UTC |
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| NP-MRD ID | NP0298162 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 13-{[1-hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(c-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]pentadeca-2,4,6-triene-10-carboxylic acid |
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| Description | 13-{[1-Hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(C-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]Pentadeca-2,4,6-triene-10-carboxylic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 13-{[1-hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(c-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]pentadeca-2,4,6-triene-10-carboxylic acid is found in Chondromyces crocatus. Based on a literature review very few articles have been published on 13-{[1-hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(C-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0²,⁷.0¹¹,¹⁵]Pentadeca-2,4,6-triene-10-carboxylic acid. |
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| Structure | CCC(C)C(NC)C(O)=NC1C(N2C3C(C(OC(O)=N)C(N3C1=O)C(O)=O)C1=CC=CC=C21)C1=CC=C(O)C=C1 InChI=1S/C28H33N5O7/c1-4-13(2)19(30-3)24(35)31-20-21(14-9-11-15(34)12-10-14)32-17-8-6-5-7-16(17)18-23(40-28(29)39)22(27(37)38)33(25(18)32)26(20)36/h5-13,18-23,25,30,34H,4H2,1-3H3,(H2,29,39)(H,31,35)(H,37,38) |
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| Synonyms | | Value | Source |
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| 13-{[1-hydroxy-3-methyl-2-(methylamino)pentylidene]amino}-9-(C-hydroxycarbonimidoyloxy)-14-(4-hydroxyphenyl)-12-oxo-1,11-diazatetracyclo[6.6.1.0,.0,]pentadeca-2,4,6-triene-10-carboxylate | Generator |
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| Chemical Formula | C28H33N5O7 |
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| Average Mass | 551.6000 Da |
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| Monoisotopic Mass | 551.23800 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 | CCC(C)C(NC)C(O)=NC1C(N2C3C(C(OC(O)=N)C(N3C1=O)C(O)=O)C1=CC=CC=C21)C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C28H33N5O7/c1-4-13(2)19(30-3)24(35)31-20-21(14-9-11-15(34)12-10-14)32-17-8-6-5-7-16(17)18-23(40-28(29)39)22(27(37)38)33(25(18)32)26(20)36/h5-13,18-23,25,30,34H,4H2,1-3H3,(H2,29,39)(H,31,35)(H,37,38) |
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| InChI Key | BTGPHAKJMVXQIM-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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | Cyclic peptides |
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| Alternative Parents | |
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| Substituents | - Cyclic alpha peptide
- Isoleucine or derivatives
- N-acyl-alpha amino acid or derivatives
- Pyrroloindole
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- N-substituted-alpha-amino acid
- Indole or derivatives
- Indole
- Dialkylarylamine
- Pyrrolidine carboxylic acid or derivatives
- Pyrrolidine carboxylic acid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Fatty amide
- 1,3-diazinane
- Monocyclic benzene moiety
- Carbamic acid ester
- Tertiary carboxylic acid amide
- Pyrrolidine
- Pyrrole
- Amino acid
- Secondary carboxylic acid amide
- Carbonic acid derivative
- Lactam
- Carboxamide group
- Amino acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Monocarboxylic acid or derivatives
- Secondary aliphatic amine
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Amine
- 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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