Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-09 20:52:45 UTC |
---|
Updated at | 2022-09-09 20:52:45 UTC |
---|
NP-MRD ID | NP0290274 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1as,6r,7r,7ar,7br)-6-hydroxy-7,7a-dimethyl-1a-[(2r)-2-methyloxiran-2-yl]-4h,5h,6h,7h,7bh-naphtho[1,2-b]oxiren-2-one |
---|
Description | Gigantenone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1as,6r,7r,7ar,7br)-6-hydroxy-7,7a-dimethyl-1a-[(2r)-2-methyloxiran-2-yl]-4h,5h,6h,7h,7bh-naphtho[1,2-b]oxiren-2-one is found in Drechslera gigantea. Based on a literature review very few articles have been published on Gigantenone. |
---|
Structure | C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)[C@@]1(C)CO1 InChI=1S/C15H20O4/c1-8-10(16)5-4-9-6-11(17)15(13(2)7-18-13)12(19-15)14(8,9)3/h6,8,10,12,16H,4-5,7H2,1-3H3/t8-,10+,12+,13+,14+,15-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H20O4 |
---|
Average Mass | 264.3210 Da |
---|
Monoisotopic Mass | 264.13616 Da |
---|
IUPAC Name | (1aS,6R,7R,7aR,7bR)-6-hydroxy-7,7a-dimethyl-1a-[(2R)-2-methyloxiran-2-yl]-1aH,2H,4H,5H,6H,7H,7aH,7bH-naphtho[1,2-b]oxiren-2-one |
---|
Traditional Name | (1aS,6R,7R,7aR,7bR)-6-hydroxy-7,7a-dimethyl-1a-[(2R)-2-methyloxiran-2-yl]-4H,5H,6H,7H,7bH-naphtho[1,2-b]oxiren-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1[C@H](O)CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)[C@@]1(C)CO1 |
---|
InChI Identifier | InChI=1S/C15H20O4/c1-8-10(16)5-4-9-6-11(17)15(13(2)7-18-13)12(19-15)14(8,9)3/h6,8,10,12,16H,4-5,7H2,1-3H3/t8-,10+,12+,13+,14+,15-/m0/s1 |
---|
InChI Key | HKPKDBKOAYLOQF-OCZRQZLOSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Sesquiterpenoids |
---|
Direct Parent | Sesquiterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Sesquiterpenoid
- Cyclohexenone
- Cyclic alcohol
- Ketone
- Secondary alcohol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- 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 | |
---|