Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 05:33:07 UTC |
---|
Updated at | 2022-09-03 05:33:07 UTC |
---|
NP-MRD ID | NP0169565 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate |
---|
Description | CHEMBL491612 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 2-(5-hydroxy-2-{[(6e,10z,12s)-12-hydroxy-3,7,11,15-tetramethyl-13-oxohexadeca-1,6,10,14-tetraen-3-yl]oxy}phenyl)acetate is found in Sargassum siliquastrum. Based on a literature review very few articles have been published on CHEMBL491612. |
---|
Structure | COC(=O)CC1=CC(O)=CC=C1OC(C)(CC\C=C(/C)CC\C=C(\C)[C@H](O)C(=O)C=C(C)C)C=C InChI=1S/C29H40O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12-15,17-18,28,30,33H,1,9-11,16,19H2,2-7H3/b21-12+,22-13-/t28-,29?/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C29H40O6 |
---|
Average Mass | 484.6330 Da |
---|
Monoisotopic Mass | 484.28249 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC(=O)CC1=CC(O)=CC=C1OC(C)(CC\C=C(/C)CC\C=C(\C)[C@H](O)C(=O)C=C(C)C)C=C |
---|
InChI Identifier | InChI=1S/C29H40O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12-15,17-18,28,30,33H,1,9-11,16,19H2,2-7H3/b21-12+,22-13-/t28-,29?/m0/s1 |
---|
InChI Key | WLJSTXIKNUMBDH-UJWCMJMKSA-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 diterpenoids. These are terpene compounds formed by four isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Diterpenoid
- 4-alkoxyphenol
- Fatty alcohol
- Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Acyloin
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Alpha-hydroxy ketone
- Enone
- Alpha,beta-unsaturated ketone
- Methyl ester
- Acryloyl-group
- Carboxylic acid ester
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Alcohol
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic 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 | |
---|