Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 12:27:59 UTC |
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Updated at | 2022-09-06 12:27:59 UTC |
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NP-MRD ID | NP0231551 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4r,5r,8r,10s,11r,13r,14r,16r,17s,18s,19s,20r,21s)-10,11,16-trihydroxy-4,5,9,9,13,19,20-heptamethyl-22,25-dioxaheptacyclo[19.2.1.1¹⁶,¹⁹.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]pentacosan-23-one |
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Description | Cannabifolin A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,4r,5r,8r,10s,11r,13r,14r,16r,17s,18s,19s,20r,21s)-10,11,16-trihydroxy-4,5,9,9,13,19,20-heptamethyl-22,25-dioxaheptacyclo[19.2.1.1¹⁶,¹⁹.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]pentacosan-23-one is found in Vitex negundo. Based on a literature review very few articles have been published on Cannabifolin A. |
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Structure | C[C@@H]1[C@@H]2C[C@@]3(CC[C@]4(C)[C@@H]5[C@@H]3[C@]1(C)O[C@]5(O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]3CC[C@@]41C)C(=O)O2 InChI=1S/C30H46O6/c1-15-17-13-29(23(33)35-17)11-10-27(6)20-21(29)28(15,7)36-30(20,34)14-19-25(4)12-16(31)22(32)24(2,3)18(25)8-9-26(19,27)5/h15-22,31-32,34H,8-14H2,1-7H3/t15-,16-,17+,18+,19-,20+,21-,22-,25+,26-,27-,28-,29-,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H46O6 |
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Average Mass | 502.6920 Da |
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Monoisotopic Mass | 502.32944 Da |
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IUPAC Name | (1R,4R,5R,8R,10S,11R,13R,14R,16R,17S,18S,19S,20R,21S)-10,11,16-trihydroxy-4,5,9,9,13,19,20-heptamethyl-22,25-dioxaheptacyclo[19.2.1.1^{16,19}.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]pentacosan-23-one |
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Traditional Name | (1R,4R,5R,8R,10S,11R,13R,14R,16R,17S,18S,19S,20R,21S)-10,11,16-trihydroxy-4,5,9,9,13,19,20-heptamethyl-22,25-dioxaheptacyclo[19.2.1.1^{16,19}.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]pentacosan-23-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1[C@@H]2C[C@@]3(CC[C@]4(C)[C@@H]5[C@@H]3[C@]1(C)O[C@]5(O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]3CC[C@@]41C)C(=O)O2 |
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InChI Identifier | InChI=1S/C30H46O6/c1-15-17-13-29(23(33)35-17)11-10-27(6)20-21(29)28(15,7)36-30(20,34)14-19-25(4)12-16(31)22(32)24(2,3)18(25)8-9-26(19,27)5/h15-22,31-32,34H,8-14H2,1-7H3/t15-,16-,17+,18+,19-,20+,21-,22-,25+,26-,27-,28-,29-,30-/m1/s1 |
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InChI Key | AWSUWDUPKXUOTI-VNKXSMBYSA-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Naphthofuran
- Caprolactone
- Oxepane
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Hemiacetal
- Lactone
- 1,2-diol
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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