Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 04:56:26 UTC |
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Updated at | 2022-09-04 04:56:26 UTC |
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NP-MRD ID | NP0188581 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid |
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Description | Chebulanin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid is found in Phyllanthus emblica and Terminalia chebula. Chebulanin is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C4=C3C(C(O)C(=O)O4)C(CC(O)=O)C(=O)OC1C2O InChI=1S/C27H24O19/c28-5-12-20-19(37)22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)21-15(7)14(18(36)26(41)44-21)8(4-13(32)33)25(40)43-20/h1-3,8,12,14,18-20,22,27-31,34-37H,4-5H2,(H,32,33) |
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Synonyms | Value | Source |
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2-[13,17,18,21-Tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetate | Generator | 2-[13,17,18,21-Tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1,.0,]henicosa-1(19),16(20),17-trien-11-yl]acetate | Generator |
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Chemical Formula | C27H24O19 |
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Average Mass | 652.4700 Da |
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Monoisotopic Mass | 652.09118 Da |
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IUPAC Name | 2-[13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid |
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Traditional Name | [13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,15-tetraoxatetracyclo[10.7.1.1⁴,⁸.0¹⁶,²⁰]henicosa-1(19),16(20),17-trien-11-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=CC(O)=C(O)C4=C3C(C(O)C(=O)O4)C(CC(O)=O)C(=O)OC1C2O |
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InChI Identifier | InChI=1S/C27H24O19/c28-5-12-20-19(37)22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)21-15(7)14(18(36)26(41)44-21)8(4-13(32)33)25(40)43-20/h1-3,8,12,14,18-20,22,27-31,34-37H,4-5H2,(H,32,33) |
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InChI Key | HPQIRFXIDGVWBA-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 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
- Hydroxysteroid
- 3-hydroxysteroid
- Steroid
- Cyclic alcohol
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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