Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 23:57:03 UTC |
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Updated at | 2022-09-03 23:57:03 UTC |
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NP-MRD ID | NP0184747 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2e)-3-phenyl-1-[(3s)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-8-yl]prop-2-en-1-one |
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Description | (2E)-3-phenyl-1-[(3S)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl]prop-2-en-1-one belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. (2e)-3-phenyl-1-[(3s)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-8-yl]prop-2-en-1-one is found in Helichrysum forskahlii. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on (2E)-3-phenyl-1-[(3S)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl]prop-2-en-1-one (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446). |
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Structure | CC1(C)OC2=C(C[C@@H]1O)C(O)=CC(O)=C2C(=O)\C=C\C1=CC=CC=C1 InChI=1S/C20H20O5/c1-20(2)17(24)10-13-15(22)11-16(23)18(19(13)25-20)14(21)9-8-12-6-4-3-5-7-12/h3-9,11,17,22-24H,10H2,1-2H3/b9-8+/t17-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H20O5 |
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Average Mass | 340.3750 Da |
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Monoisotopic Mass | 340.13107 Da |
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IUPAC Name | (2E)-3-phenyl-1-[(3S)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl]prop-2-en-1-one |
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Traditional Name | (2E)-3-phenyl-1-[(3S)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-8-yl]prop-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)OC2=C(C[C@@H]1O)C(O)=CC(O)=C2C(=O)\C=C\C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C20H20O5/c1-20(2)17(24)10-13-15(22)11-16(23)18(19(13)25-20)14(21)9-8-12-6-4-3-5-7-12/h3-9,11,17,22-24H,10H2,1-2H3/b9-8+/t17-/m0/s1 |
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InChI Key | LDJZZJAEURDRFN-IJDCCNJMSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Linear 1,3-diarylpropanoids |
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Sub Class | Chalcones and dihydrochalcones |
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Direct Parent | 2'-Hydroxychalcones |
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Alternative Parents | |
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Substituents | - 2'-hydroxychalcone
- 2,2-dimethyl-1-benzopyran
- Chromane
- Benzopyran
- 1-benzopyran
- Styrene
- Aryl ketone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated ketone
- Vinylogous acid
- Acryloyl-group
- Enone
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Polyol
- Ether
- Alcohol
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
- Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
- Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
- Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
- Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
- LOTUS database [Link]
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