Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 23:44:12 UTC |
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Updated at | 2022-09-11 23:44:12 UTC |
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NP-MRD ID | NP0321498 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,4ar,5r,6ar,6br,8ar,10s,12ar,12br,14bs)-5-hydroxy-10-methoxy-2,6b,9,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid |
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Description | 3Beta-Methoxy-16alpha-hydroxyurs-12,19(29)-diene-27,28-dioic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2r,4ar,5r,6ar,6br,8ar,10s,12ar,12br,14bs)-5-hydroxy-10-methoxy-2,6b,9,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid is found in Uncaria tomentosa. Based on a literature review very few articles have been published on 3beta-Methoxy-16alpha-hydroxyurs-12,19(29)-diene-27,28-dioic acid. |
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Structure | CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C(=C)[C@H](C)CC[C@@]4([C@H](O)C[C@@]32C(O)=O)C(O)=O)C1(C)C InChI=1S/C31H46O6/c1-17-10-15-30(25(33)34)22(32)16-31(26(35)36)19(24(30)18(17)2)8-9-21-28(5)13-12-23(37-7)27(3,4)20(28)11-14-29(21,31)6/h8,17,20-24,32H,2,9-16H2,1,3-7H3,(H,33,34)(H,35,36)/t17-,20+,21-,22-,23+,24+,28+,29-,30+,31-/m1/s1 |
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Synonyms | Value | Source |
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3b-Methoxy-16a-hydroxyurs-12,19(29)-diene-27,28-dioate | Generator | 3b-Methoxy-16a-hydroxyurs-12,19(29)-diene-27,28-dioic acid | Generator | 3beta-Methoxy-16alpha-hydroxyurs-12,19(29)-diene-27,28-dioate | Generator | 3Β-methoxy-16α-hydroxyurs-12,19(29)-diene-27,28-dioate | Generator | 3Β-methoxy-16α-hydroxyurs-12,19(29)-diene-27,28-dioic acid | Generator |
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Chemical Formula | C31H46O6 |
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Average Mass | 514.7030 Da |
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Monoisotopic Mass | 514.32944 Da |
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IUPAC Name | (2R,4aR,5R,6aR,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-10-methoxy-2,6b,9,9,12a-pentamethyl-1-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylic acid |
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Traditional Name | (2R,4aR,5R,6aR,6bR,8aR,10S,12aR,12bR,14bS)-5-hydroxy-10-methoxy-2,6b,9,9,12a-pentamethyl-1-methylidene-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4C(=C)[C@H](C)CC[C@@]4([C@H](O)C[C@@]32C(O)=O)C(O)=O)C1(C)C |
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InChI Identifier | InChI=1S/C31H46O6/c1-17-10-15-30(25(33)34)22(32)16-31(26(35)36)19(24(30)18(17)2)8-9-21-28(5)13-12-23(37-7)27(3,4)20(28)11-14-29(21,31)6/h8,17,20-24,32H,2,9-16H2,1,3-7H3,(H,33,34)(H,35,36)/t17-,20+,21-,22-,23+,24+,28+,29-,30+,31-/m1/s1 |
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InChI Key | BFRWCGMJUIFXKV-OANLQTQESA-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
- 19-oxosteroid
- 12-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 12-beta-hydroxysteroid
- Steroid
- Beta-hydroxy acid
- Hydroxy acid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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