Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 01:54:52 UTC |
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Updated at | 2022-09-07 01:54:52 UTC |
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NP-MRD ID | NP0241757 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,5s,7r,8s,9r,10s,16r,28e,33s,34s,36r,37r)-9,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone |
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Description | CHEMBL2036048 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2s,5s,7r,8s,9r,10s,16r,28e,33s,34s,36r,37r)-9,10,33-trihydroxy-1,8,13,29-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-3,13,15(40),19(39),28-pentaene-12,18,22,25,30-pentone is found in Chloranthus serratus. Based on a literature review very few articles have been published on CHEMBL2036048. |
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Structure | CC1=C2C3=C4C(=C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC8=C(C[C@H]67)[C@@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@@]2(O)OC1=O InChI=1S/C39H40O13/c1-15-7-8-48-26(40)5-6-27(41)49-13-19-21-12-24-35(3,22-11-23(22)37(24,46)14-50-31(15)42)25-10-18-17-9-20(17)36(4)29(18)30(38(21,25)51-33(19)44)28-16(2)32(43)52-39(28,47)34(36)45/h7,10,17,20,22-25,34,45-47H,5-6,8-9,11-14H2,1-4H3/b15-7+/t17-,20-,22-,23+,24-,25+,34-,35+,36+,37+,38+,39+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C39H40O13 |
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Average Mass | 716.7360 Da |
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Monoisotopic Mass | 716.24689 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC1=C2C3=C4C(=C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)\C(C)=C\COC(=O)CCC(=O)OCC8=C(C[C@H]67)[C@@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@@]2(O)OC1=O |
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InChI Identifier | InChI=1S/C39H40O13/c1-15-7-8-48-26(40)5-6-27(41)49-13-19-21-12-24-35(3,22-11-23(22)37(24,46)14-50-31(15)42)25-10-18-17-9-20(17)36(4)29(18)30(38(21,25)51-33(19)44)28-16(2)32(43)52-39(28,47)34(36)45/h7,10,17,20,22-25,34,45-47H,5-6,8-9,11-14H2,1-4H3/b15-7+/t17-,20-,22-,23+,24-,25+,34-,35+,36+,37+,38+,39+/m1/s1 |
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InChI Key | VGSPAUMJAFWBKC-ZJHWNYOMSA-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
- Pentacarboxylic acid or derivatives
- Naphthofuran
- 2-furanone
- Cyclic alcohol
- Dihydrofuran
- Tertiary alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Lactone
- Hemiacetal
- Carboxylic acid ester
- Polyol
- Oxacycle
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Alcohol
- Organic oxygen 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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