Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-11 15:14:54 UTC |
---|
Updated at | 2022-09-11 15:14:54 UTC |
---|
NP-MRD ID | NP0316212 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1r,2r,5s,10r,12r,13s,16s)-14-hydroxy-8-isopropyl-12,16-dimethoxy-2-methyl-15-oxatetracyclo[11.2.1.0²,¹⁰.0⁵,⁹]hexadec-8-ene-5-carboxylic acid |
---|
Description | Scabronine A, also known as episcabronine a, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,2r,5s,10r,12r,13s,16s)-14-hydroxy-8-isopropyl-12,16-dimethoxy-2-methyl-15-oxatetracyclo[11.2.1.0²,¹⁰.0⁵,⁹]hexadec-8-ene-5-carboxylic acid is found in Sarcodon scabrosus. It was first documented in 2013 (PMID: 23765646). Based on a literature review very few articles have been published on Scabronine A (PMID: 25065736). |
---|
Structure | CO[C@H]1[C@H]2C(O)O[C@@H]1[C@]1(C)CC[C@]3(CCC(C(C)C)=C3[C@H]1C[C@H]2OC)C(O)=O InChI=1S/C22H34O6/c1-11(2)12-6-7-22(20(24)25)9-8-21(3)13(16(12)22)10-14(26-4)15-17(27-5)18(21)28-19(15)23/h11,13-15,17-19,23H,6-10H2,1-5H3,(H,24,25)/t13-,14-,15+,17+,18+,19?,21-,22+/m1/s1 |
---|
Synonyms | Value | Source |
---|
Episcabronine a | MeSH |
|
---|
Chemical Formula | C22H34O6 |
---|
Average Mass | 394.5080 Da |
---|
Monoisotopic Mass | 394.23554 Da |
---|
IUPAC Name | Not Available |
---|
Traditional Name | Not Available |
---|
CAS Registry Number | Not Available |
---|
SMILES | CO[C@H]1[C@H]2C(O)O[C@@H]1[C@]1(C)CC[C@]3(CCC(C(C)C)=C3[C@H]1C[C@H]2OC)C(O)=O |
---|
InChI Identifier | InChI=1S/C22H34O6/c1-11(2)12-6-7-22(20(24)25)9-8-21(3)13(16(12)22)10-14(26-4)15-17(27-5)18(21)28-19(15)23/h11,13-15,17-19,23H,6-10H2,1-5H3,(H,24,25)/t13-,14-,15+,17+,18+,19?,21-,22+/m1/s1 |
---|
InChI Key | SJRSXOFCFKORFT-AQBQCHLVSA-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
- Monosaccharide
- Oxolane
- Hemiacetal
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic 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 | |
---|