Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 21:43:51 UTC |
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Updated at | 2022-09-09 21:43:51 UTC |
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NP-MRD ID | NP0290857 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3r,4's,7r,9r,10s,11s,13r,15r,17r,18s,19s,21s,25s)-11-hydroxy-9-(hydroxymethyl)-4',9,19,21-tetramethyl-4,8,16,24-tetraoxaspiro[heptacyclo[13.8.1.1¹⁵,¹⁸.0¹,¹³.0³,⁷.0³,¹⁰.0²¹,²⁵]pentacosane-17,2'-oxolane]-5,5',14,20-tetrone |
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Description | CHEMBL1078813 belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (1s,3r,4's,7r,9r,10s,11s,13r,15r,17r,18s,19s,21s,25s)-11-hydroxy-9-(hydroxymethyl)-4',9,19,21-tetramethyl-4,8,16,24-tetraoxaspiro[heptacyclo[13.8.1.1¹⁵,¹⁸.0¹,¹³.0³,⁷.0³,¹⁰.0²¹,²⁵]pentacosane-17,2'-oxolane]-5,5',14,20-tetrone is found in Schisandra grandiflora. It was first documented in 2022 (PMID: 36115695). Based on a literature review a significant number of articles have been published on CHEMBL1078813 (PMID: 36115691) (PMID: 36115694) (PMID: 36115693) (PMID: 36115692). |
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Structure | C[C@H]1C[C@]2(OC1=O)O[C@]13O[C@@]4(CC[C@@]5(C)[C@@H]1[C@@H]2[C@H](C)C5=O)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2[C@@H](O)C[C@H]4C3=O InChI=1S/C29H36O11/c1-12-9-28(38-23(12)35)18-13(2)21(33)24(3)5-6-26-10-27-16(8-17(32)37-27)36-25(4,11-30)19(27)15(31)7-14(26)22(34)29(39-26,40-28)20(18)24/h12-16,18-20,30-31H,5-11H2,1-4H3/t12-,13-,14-,15-,16+,18-,19-,20-,24-,25-,26-,27-,28-,29+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H36O11 |
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Average Mass | 560.5960 Da |
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Monoisotopic Mass | 560.22576 Da |
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IUPAC Name | (1S,3R,4'S,7R,9R,10S,11S,13R,15R,17R,18S,19S,21S,25S)-11-hydroxy-9-(hydroxymethyl)-4',9,19,21-tetramethyl-4,8,16,24-tetraoxaspiro[heptacyclo[13.8.1.1^{15,18}.0^{1,13}.0^{3,7}.0^{3,10}.0^{21,25}]pentacosane-17,2'-oxolane]-5,5',14,20-tetrone |
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Traditional Name | (1S,3R,4'S,7R,9R,10S,11S,13R,15R,17R,18S,19S,21S,25S)-11-hydroxy-9-(hydroxymethyl)-4',9,19,21-tetramethyl-4,8,16,24-tetraoxaspiro[heptacyclo[13.8.1.1^{15,18}.0^{1,13}.0^{3,7}.0^{3,10}.0^{21,25}]pentacosane-17,2'-oxolane]-5,5',14,20-tetrone |
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CAS Registry Number | Not Available |
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SMILES | C[C@H]1C[C@]2(OC1=O)O[C@]13O[C@@]4(CC[C@@]5(C)[C@@H]1[C@@H]2[C@H](C)C5=O)C[C@]12OC(=O)C[C@H]1O[C@@](C)(CO)[C@@H]2[C@@H](O)C[C@H]4C3=O |
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InChI Identifier | InChI=1S/C29H36O11/c1-12-9-28(38-23(12)35)18-13(2)21(33)24(3)5-6-26-10-27-16(8-17(32)37-27)36-25(4,11-30)19(27)15(31)7-14(26)22(34)29(39-26,40-28)20(18)24/h12-16,18-20,30-31H,5-11H2,1-4H3/t12-,13-,14-,15-,16+,18-,19-,20-,24-,25-,26-,27-,28-,29+/m0/s1 |
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InChI Key | AOPUWJSVHVBBGH-BDXSRLIJSA-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 furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Furofurans |
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Sub Class | Not Available |
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Direct Parent | Furofurans |
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Alternative Parents | |
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Substituents | - Furofuran
- Ketal
- Oxepane
- Dicarboxylic acid or derivatives
- 3-furanone
- Gamma butyrolactone
- Monosaccharide
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Ketone
- Lactone
- Oxacycle
- Ether
- Dialkyl ether
- Acetal
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Primary alcohol
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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