Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-12 15:55:49 UTC |
---|
Updated at | 2022-09-12 15:55:49 UTC |
---|
NP-MRD ID | NP0330507 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1's,2r,3's,6's,7'r,11'r,13'r)-7'-[(2s)-2-(furan-3-yl)-2-hydroxyethyl]-3',11'-dihydroxy-13'-methylspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]tridecan]-8'-one |
---|
Description | (1'S,2R,3'S,6'S,7'R,8'R,10'R)-7'-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3',10'-dihydroxy-8'-methylspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]Tridecane]-13'-one belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on (1'S,2R,3'S,6'S,7'R,8'R,10'R)-7'-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3',10'-dihydroxy-8'-methylspiro[oxirane-2,2'-tricyclo[5.3.3.0¹,⁶]Tridecane]-13'-one (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840). |
---|
Structure | C[C@@H]1C[C@@H](O)[C@]23CCC(=O)[C@@]1(C[C@H](O)C1=COC=C1)[C@H]2CC[C@H](O)[C@]31CO1 InChI=1S/C21H28O6/c1-12-8-18(25)20-6-4-16(23)19(12,9-14(22)13-5-7-26-10-13)15(20)2-3-17(24)21(20)11-27-21/h5,7,10,12,14-15,17-18,22,24-25H,2-4,6,8-9,11H2,1H3/t12-,14+,15-,17+,18-,19-,20+,21-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C21H28O6 |
---|
Average Mass | 376.4490 Da |
---|
Monoisotopic Mass | 376.18859 Da |
---|
IUPAC Name | (1'S,2R,3'S,6'S,7'R,11'R,13'R)-7'-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3',11'-dihydroxy-13'-methylspiro[oxirane-2,2'-tricyclo[5.3.3.0^{1,6}]tridecane]-8'-one |
---|
Traditional Name | (1'S,2R,3'S,6'S,7'R,11'R,13'R)-7'-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3',11'-dihydroxy-13'-methylspiro[oxirane-2,2'-tricyclo[5.3.3.0^{1,6}]tridecane]-8'-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@@H]1C[C@@H](O)[C@]23CCC(=O)[C@@]1(C[C@H](O)C1=COC=C1)[C@H]2CC[C@H](O)[C@]31CO1 |
---|
InChI Identifier | InChI=1S/C21H28O6/c1-12-8-18(25)20-6-4-16(23)19(12,9-14(22)13-5-7-26-10-13)15(20)2-3-17(24)21(20)11-27-21/h5,7,10,12,14-15,17-18,22,24-25H,2-4,6,8-9,11H2,1H3/t12-,14+,15-,17+,18-,19-,20+,21-/m1/s1 |
---|
InChI Key | AXGCHJNTAPELMS-BKMDKYKTSA-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 heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Heteroaromatic compounds |
---|
Sub Class | Not Available |
---|
Direct Parent | Heteroaromatic compounds |
---|
Alternative Parents | |
---|
Substituents | - Heteroaromatic compound
- Furan
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic 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 | |
---|
General References | - Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
- Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
- Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
- Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
- Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
- LOTUS database [Link]
|
---|