Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 07:34:56 UTC |
---|
Updated at | 2022-09-03 07:34:56 UTC |
---|
NP-MRD ID | NP0171176 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl (2e)-5-[(1r,2r,4s,4ar,8ar)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-{[(2-phenylacetyl)oxy]methyl}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
---|
Description | Methyl (2E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-{[(2-phenylacetyl)oxy]methyl}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoate belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. methyl (2e)-5-[(1r,2r,4s,4ar,8ar)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-{[(2-phenylacetyl)oxy]methyl}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is found in Moquiniastrum paniculatum. Based on a literature review very few articles have been published on methyl (2E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-{[(2-phenylacetyl)oxy]methyl}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoate. |
---|
Structure | COC(=O)\C=C(/C)CC[C@@]1(C)[C@H](COC(=O)CC2=CC=CC=C2)C[C@H](O)[C@]2(C)[C@@H]1CCC=C2CO InChI=1S/C29H40O6/c1-20(15-26(32)34-4)13-14-28(2)23(19-35-27(33)16-21-9-6-5-7-10-21)17-25(31)29(3)22(18-30)11-8-12-24(28)29/h5-7,9-11,15,23-25,30-31H,8,12-14,16-19H2,1-4H3/b20-15+/t23-,24+,25-,28-,29-/m0/s1 |
---|
Synonyms | Value | Source |
---|
Methyl (2E)-5-[(1R,2R,4S,4ar,8ar)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-{[(2-phenylacetyl)oxy]methyl}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid | Generator |
|
---|
Chemical Formula | C29H40O6 |
---|
Average Mass | 484.6330 Da |
---|
Monoisotopic Mass | 484.28249 Da |
---|
IUPAC Name | methyl (2E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-{[(2-phenylacetyl)oxy]methyl}-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoate |
---|
Traditional Name | methyl (2E)-5-[(1R,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,4a-dimethyl-2-{[(2-phenylacetyl)oxy]methyl}-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)\C=C(/C)CC[C@@]1(C)[C@H](COC(=O)CC2=CC=CC=C2)C[C@H](O)[C@]2(C)[C@@H]1CCC=C2CO |
---|
InChI Identifier | InChI=1S/C29H40O6/c1-20(15-26(32)34-4)13-14-28(2)23(19-35-27(33)16-21-9-6-5-7-10-21)17-25(31)29(3)22(18-30)11-8-12-24(28)29/h5-7,9-11,15,23-25,30-31H,8,12-14,16-19H2,1-4H3/b20-15+/t23-,24+,25-,28-,29-/m0/s1 |
---|
InChI Key | ULEQWUMXYWDQSB-VKCDORANSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Colensane and clerodane diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Clerodane diterpenoid
- Fatty acid ester
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Fatty acyl
- Benzenoid
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Primary alcohol
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|