| Record Information |
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| Version | 2.0 |
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| Created at | 2022-06-29 22:42:14 UTC |
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| Updated at | 2022-06-29 22:42:14 UTC |
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| NP-MRD ID | NP0141268 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+/-)-Pinocembrin |
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| Description | (+/-)-Pinocembrin is found in Acritopappus confertus, Adenostoma sparsifolium, Alnus sieboldiana, Alpinia mutica, Alpinia zerumbet, Artemisia dracunculus, Boesenbergia rotunda, Bursaphelenchus xylophilus, Combretum apiculatum, Cryptocarya concinna, Cryptocarya obovata, Dalbergia parviflora, Dalbergia sissoo, Desmos cochinchinensis, Dodonaea viscosa, Eucalyptus sieberi, Glycyrrhiza glabra, Glycyrrhiza lepidota, Glycyrrhiza uralensis, Greyia flanaganii, Helichrysum cymosum, Helichrysum forskahlii, Helichrysum trilineatum, Lagochilus leiacanthus, Lindera umbellata, Litsea rubescens, Melodorum fruticosum, Muntingia calabura, Oxytropis falcata, Ozothamnus stirlingii, Pinus aristata, Pinus mugo, Pinus morrisonicola, Pinus ponderosa, Pinus sibirica, Pinus virginiana, Piper gaudichaudianum, Piper hispidum, Piper sarmentosum, Populus balsamifera, Populus laurifolia, Populus nigra, Prunus verecunda, Pterocaulon serrulatum, Pyracantha coccinea, Scutellaria lateriflora, Soymida febrifuga, Stellaria dichotoma, Syzygium samarangense, Turnera diffusa, Uvaria chamae, Uvaria dulcis, Vachellia vernicosa, Viscum coloratum and Zuccagnia punctata. |
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| Structure | OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 |
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| Synonyms | | Value | Source |
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| (S)-5,7-Dihydroxyflavanone | HMDB | | 5,7-Dihydroxyflavanone | HMDB | | Dihydrochrysin | HMDB | | Galangin flavanone | HMDB | | Pinocembrin (6ci) | HMDB | | Pinocembrin | MeSH, HMDB | | Pinocembrine | MeSH, HMDB | | (+)-Pinocoembrin | MeSH |
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| Chemical Formula | C15H12O4 |
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| Average Mass | 256.2570 Da |
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| Monoisotopic Mass | 256.07356 Da |
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| IUPAC Name | 5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one |
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| Traditional Name | pinocembrin |
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| CAS Registry Number | Not Available |
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| SMILES | OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 |
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| InChI Key | URFCJEUYXNAHFI-UHFFFAOYSA-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 flavanones. Flavanones are compounds containing a flavan-3-one moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing a ketone at the carbon C3. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Flavonoids |
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| Sub Class | Flavans |
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| Direct Parent | Flavanones |
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| Alternative Parents | |
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| Substituents | - Flavanone
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Chromone
- Benzopyran
- Chromane
- 1-benzopyran
- Aryl ketone
- Aryl alkyl ketone
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- 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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