| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 15:06:42 UTC |
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| Updated at | 2022-09-12 15:06:42 UTC |
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| NP-MRD ID | NP0330087 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (4s,10s,13s,16s,19s,22s)-10,22-bis[(2s)-butan-2-yl]-3,12,15,18,21,24-hexahydroxy-16-[(1r)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0⁴,⁸]nonacosa-1(29),2,11,14,17,20,23,25,27-nonaen-9-one |
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| Description | Talaromin B belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (4s,10s,13s,16s,19s,22s)-10,22-bis[(2s)-butan-2-yl]-3,12,15,18,21,24-hexahydroxy-16-[(1r)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0⁴,⁸]nonacosa-1(29),2,11,14,17,20,23,25,27-nonaen-9-one is found in Talaromyces wortmannii. Based on a literature review very few articles have been published on Talaromin B. |
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| Structure | CC[C@H](C)[C@@H]1N=C(O)C2=CC=CC=C2N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C1O)[C@@H](C)O)[C@@H](C)CC InChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21-,22-,23-,24+,29-,30-,31-,32-,33-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C40H55N7O9 |
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| Average Mass | 777.9200 Da |
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| Monoisotopic Mass | 777.40613 Da |
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| IUPAC Name | (4S,10S,13S,16S,19S,22S)-10,22-bis[(2S)-butan-2-yl]-3,12,15,18,21,24-hexahydroxy-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(29),2,11,14,17,20,23,25,27-nonaen-9-one |
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| Traditional Name | (4S,10S,13S,16S,19S,22S)-10,22-bis[(2S)-butan-2-yl]-3,12,15,18,21,24-hexahydroxy-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(29),2,11,14,17,20,23,25,27-nonaen-9-one |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H](C)[C@@H]1N=C(O)C2=CC=CC=C2N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C1O)[C@@H](C)O)[C@@H](C)CC |
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| InChI Identifier | InChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21-,22-,23-,24+,29-,30-,31-,32-,33-/m0/s1 |
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| InChI Key | MIMIVDMPUMTORB-ZHLDFKMFSA-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
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Cyclic carboximidic acid
- Tertiary carboxylic acid amide
- Pyrrolidine
- Secondary alcohol
- Lactam
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Polyol
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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