Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 02:36:00 UTC |
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Updated at | 2022-09-11 02:36:00 UTC |
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NP-MRD ID | NP0308655 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3s,4ar,6bs,8as,11r,12ar,12bs,14bs)-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Description | 3Beta-[[(E)-3-(3-Methoxy-4-hydroxyphenyl)acryloyl]oxy]-D:C-friedoolean-7,9(11)-diene-29-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,4ar,6bs,8as,11r,12ar,12bs,14bs)-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Lagenaria siceraria. Based on a literature review very few articles have been published on 3beta-[[(E)-3-(3-Methoxy-4-hydroxyphenyl)acryloyl]oxy]-D:C-friedoolean-7,9(11)-diene-29-ol. |
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Structure | COC1=CC(\C=C\C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC=C4C3=CC[C@@]3(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]43C)C2(C)C)=CC=C1O InChI=1S/C40H56O5/c1-35(2)31-13-11-28-27(15-18-40(7)32-24-36(3,25-41)19-20-37(32,4)21-22-39(28,40)6)38(31,5)17-16-33(35)45-34(43)14-10-26-9-12-29(42)30(23-26)44-8/h9-12,14-15,23,31-33,41-42H,13,16-22,24-25H2,1-8H3/b14-10+/t31-,32+,33-,36+,37+,38+,39+,40-/m0/s1 |
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Synonyms | Value | Source |
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3b-[[(e)-3-(3-Methoxy-4-hydroxyphenyl)acryloyl]oxy]-d:c-friedoolean-7,9(11)-diene-29-ol | Generator | 3Β-[[(e)-3-(3-methoxy-4-hydroxyphenyl)acryloyl]oxy]-d:c-friedoolean-7,9(11)-diene-29-ol | Generator |
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Chemical Formula | C40H56O5 |
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Average Mass | 616.8830 Da |
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Monoisotopic Mass | 616.41277 Da |
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IUPAC Name | (3S,4aR,6bS,8aS,11R,12aR,12bS,14bS)-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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Traditional Name | (3S,4aR,6bS,8aS,11R,12aR,12bS,14bS)-11-(hydroxymethyl)-4,4,6b,8a,11,12b,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC=C4C3=CC[C@@]3(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]43C)C2(C)C)=CC=C1O |
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InChI Identifier | InChI=1S/C40H56O5/c1-35(2)31-13-11-28-27(15-18-40(7)32-24-36(3,25-41)19-20-37(32,4)21-22-39(28,40)6)38(31,5)17-16-33(35)45-34(43)14-10-26-9-12-29(42)30(23-26)44-8/h9-12,14-15,23,31-33,41-42H,13,16-22,24-25H2,1-8H3/b14-10+/t31-,32+,33-,36+,37+,38+,39+,40-/m0/s1 |
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InChI Key | HUYSGCQRQSGNOU-TXNQUKCKSA-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
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Methoxyphenol
- Anisole
- Phenoxy compound
- Phenol ether
- Styrene
- Methoxybenzene
- Phenol
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Ether
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Alcohol
- Primary alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic 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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