| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 03:12:01 UTC |
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| Updated at | 2022-09-12 03:12:01 UTC |
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| NP-MRD ID | NP0323641 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 15-benzyl-5,14,17,20,23,26,29-heptahydroxy-12-(1-hydroxyethyl)-24-isopropyl-3,18,21-trimethyl-27-(sec-butyl)-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0⁶,¹⁰]tritriaconta-4,13,16,19,22,25,28-heptaene-2,11-dione |
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| Description | 15-Benzyl-27-(butan-2-yl)-5,14,17,20,23,26,29-heptahydroxy-12-(1-hydroxyethyl)-3,18,21-trimethyl-24-(propan-2-yl)-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0⁶,¹⁰]Tritriaconta-4,13,16,19,22,25,28-heptaene-2,11-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 15-benzyl-5,14,17,20,23,26,29-heptahydroxy-12-(1-hydroxyethyl)-24-isopropyl-3,18,21-trimethyl-27-(sec-butyl)-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0⁶,¹⁰]tritriaconta-4,13,16,19,22,25,28-heptaene-2,11-dione is found in Leonurus japonicus. 15-Benzyl-27-(butan-2-yl)-5,14,17,20,23,26,29-heptahydroxy-12-(1-hydroxyethyl)-3,18,21-trimethyl-24-(propan-2-yl)-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0⁶,¹⁰]Tritriaconta-4,13,16,19,22,25,28-heptaene-2,11-dione is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CCC(C)C1NC(=O)C2CCCN2C(=O)C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC1=O)C(C)C)C(C)O InChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56) |
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| Synonyms | Not Available |
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| Chemical Formula | C43H65N9O10 |
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| Average Mass | 868.0460 Da |
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| Monoisotopic Mass | 867.48544 Da |
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| IUPAC Name | 15-benzyl-27-(butan-2-yl)-12-(1-hydroxyethyl)-3,18,21-trimethyl-24-(propan-2-yl)-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0⁶,¹⁰]tritriacontane-2,5,11,14,17,20,23,26,29-nonone |
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| Traditional Name | 15-benzyl-12-(1-hydroxyethyl)-24-isopropyl-3,18,21-trimethyl-27-(sec-butyl)-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0⁶,¹⁰]tritriacontane-2,5,11,14,17,20,23,26,29-nonone |
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| CAS Registry Number | Not Available |
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| SMILES | CCC(C)C1NC(=O)C2CCCN2C(=O)C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC1=O)C(C)C)C(C)O |
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| InChI Identifier | InChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56) |
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| InChI Key | NPYYAXZHUVOXOW-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
- Alpha-amino acid or derivatives
- Monocyclic benzene moiety
- Benzenoid
- Pyrrolidine
- Tertiary carboxylic acid amide
- Cyclic carboximidic acid
- Carboxamide group
- Lactam
- Secondary alcohol
- Azacycle
- Polyol
- Organoheterocyclic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Alcohol
- Carbonyl group
- 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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