Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 16:53:14 UTC |
---|
Updated at | 2022-04-28 16:53:14 UTC |
---|
NP-MRD ID | NP0071513 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Myricetrione |
---|
Description | (4AS,6bR,8S,8aR,12aS,12bR,13R,14aS,14bS)-8,13-dihydroxy-2,2,4a,6b,9,9,12a,14a-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-3,5,10-trione belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. Myricetrione is found in Myrica rubra . Based on a literature review very few articles have been published on (4aS,6bR,8S,8aR,12aS,12bR,13R,14aS,14bS)-8,13-dihydroxy-2,2,4a,6b,9,9,12a,14a-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-3,5,10-trione. |
---|
Structure | CC1(C)C[C@H]2[C@]3(C)C[C@@H](O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@@H](O)C[C@@]4(C)C3=CC(=O)[C@@]2(C)CC1=O InChI=1S/C30H44O5/c1-25(2)14-19-28(6)12-17(32)24-27(5)10-9-20(33)26(3,4)23(27)16(31)13-30(24,8)18(28)11-21(34)29(19,7)15-22(25)35/h11,16-17,19,23-24,31-32H,9-10,12-15H2,1-8H3/t16-,17+,19-,23-,24+,27+,28+,29-,30-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C30H44O5 |
---|
Average Mass | 484.6770 Da |
---|
Monoisotopic Mass | 484.31887 Da |
---|
IUPAC Name | (4aS,6bR,8S,8aR,12aS,12bR,13R,14aS,14bS)-8,13-dihydroxy-2,2,4a,6b,9,9,12a,14a-octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-3,5,10-trione |
---|
Traditional Name | (4aS,6bR,8S,8aR,12aS,12bR,13R,14aS,14bS)-8,13-dihydroxy-2,2,4a,6b,9,9,12a,14a-octamethyl-4,7,8,8a,11,12,12b,13,14,14b-decahydro-1H-picene-3,5,10-trione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1(C)C[C@H]2[C@]3(C)C[C@@H](O)[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@@H](O)C[C@@]4(C)C3=CC(=O)[C@@]2(C)CC1=O |
---|
InChI Identifier | InChI=1S/C30H44O5/c1-25(2)14-19-28(6)12-17(32)24-27(5)10-9-20(33)26(3,4)23(27)16(31)13-30(24,8)18(28)11-21(34)29(19,7)15-22(25)35/h11,16-17,19,23-24,31-32H,9-10,12-15H2,1-8H3/t16-,17+,19-,23-,24+,27+,28+,29-,30-/m0/s1 |
---|
InChI Key | XUTQPHXQIAVXGA-SBULEBDVSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesterterpenoids |
---|
Direct Parent | Scalarane sesterterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Scalarane sesterterpenoid
- Cyclohexenone
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|