Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-12 06:25:23 UTC |
---|
Updated at | 2022-09-12 06:25:23 UTC |
---|
NP-MRD ID | NP0325572 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-3,6-dimethylcyclohexa-2,5-diene-1,4-dione |
---|
Description | Aculeatusquinone A belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group. It was first documented in 2022 (PMID: 36130261). Based on a literature review a significant number of articles have been published on Aculeatusquinone A (PMID: 36091400) (PMID: 36088383) (PMID: 36109246) (PMID: 36123682). |
---|
Structure | CC1=CC(O)=C(C)C(OC2=C(C)C(=O)C(O)=C(C)C2=O)=C1 InChI=1S/C16H16O5/c1-7-5-11(17)8(2)12(6-7)21-16-10(4)14(19)13(18)9(3)15(16)20/h5-6,17-18H,1-4H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C16H16O5 |
---|
Average Mass | 288.2990 Da |
---|
Monoisotopic Mass | 288.09977 Da |
---|
IUPAC Name | 2-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-3,6-dimethylcyclohexa-2,5-diene-1,4-dione |
---|
Traditional Name | 2-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-3,6-dimethylcyclohexa-2,5-diene-1,4-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1=CC(O)=C(C)C(OC2=C(C)C(=O)C(O)=C(C)C2=O)=C1 |
---|
InChI Identifier | InChI=1S/C16H16O5/c1-7-5-11(17)8(2)12(6-7)21-16-10(4)14(19)13(18)9(3)15(16)20/h5-6,17-18H,1-4H3 |
---|
InChI Key | UYEYZGKXIGOAJX-UHFFFAOYSA-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Xylenes |
---|
Direct Parent | p-Xylenols |
---|
Alternative Parents | |
---|
Substituents | - P-xylenol
- Phenoxy compound
- M-cresol
- O-cresol
- P-xylene
- P-benzoquinone
- Quinone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous ester
- Vinylogous acid
- Ketone
- Cyclic ketone
- Enol
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- 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 | |
---|
General References | - Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
- Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
- Dagdigian PJ: Theoretical investigation of rotationally inelastic collisions of OH(X(2)Pi) with hydrogen atoms. J Chem Phys. 2022 Sep 14;157(10):104305. doi: 10.1063/5.0110724. [PubMed:36109246 ]
- Vranic M, Perochon A, Benbow H, Doohan FM: Comprehensive analysis of pathogen-responsive wheat NAC transcription factors: new candidates for crop improvement. G3 (Bethesda). 2022 Sep 21. pii: 6709347. doi: 10.1093/g3journal/jkac247. [PubMed:36130261 ]
- Regidor PA, Richter WH, Koytchev R, Kirkov V, Colli E: Evaluation of the food effect on a drospirenone only contraceptive containing 4 mg administered with and without high-fat breakfast in a randomised trial. BMC Womens Health. 2022 Sep 19;22(1):381. doi: 10.1186/s12905-022-01960-2. [PubMed:36123682 ]
- LOTUS database [Link]
|
---|