Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 11:14:39 UTC |
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Updated at | 2022-09-11 11:14:39 UTC |
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NP-MRD ID | NP0313583 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | α-bisabolol |
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Description | 6-Methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. α-bisabolol is found in Abies sibirica, Achillea millefolium, Acritopappus confertus, Aristolochia asclepiadifolia, Artemisia adamsii, Artemisia annua, Artemisia herba-alba, Artemisia santolinifolia, Artemisia xanthochroa, Atractylodes lancea, Avena fatua, Baccharis salicina, Cannabis sativa, Carthamus lanatus, Chrysanthemum indicum, Cistus albidus, Citrus aurantiifolia, Citrus bergamia, Conocliniopsis prasiifolia, Eleutherococcus senticosus, Eremanthus erythropappus, Eremanthus incanus, Ageratina altissima, Gossypium hirsutum, Helichrysum mimetes, Helichrysum odoratissimum, Heracleum dissectum, Humulus lupulus, Juniperus virginiana, Lantana strigocamara, Laser trilobum, Lasiolaena morii, Lavandula stoechas, Lepechinia chamaedryoides, Libanotis buchtormensis, Seseli transcaucasicum, Lychnophora ericoides, Matricaria chamomilla, Phlebia tremellosa, Microbiota decussata, Mutisia spinosa, Ocimum basilicum, Origanum majorana, Osyris quadripartita, Pelargonium endlicherianum, Pellia epiphylla, Peperomia galioides, Phyla dulcis, Picea jezoensis, Pinus koraiensis, Pinus pumila, Pinus sibirica, Piper fimbriulatum, Piper guineense, Populus alba, Populus balsamifera, Prangos uechtritzii, Pteronia incana, Rosa rugosa, Santalum spicatum, Santolina chamaecyparissus, Satureja cuneifolia, Sideritis tragoriganum, Spondias mombin, Teucrium salviastrum, Valeriana officinalis, Vitex negundo and Xylopia aromatica. 6-Methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(C)=CCCC(C)(O)C1CCC(C)=CC1 InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3 |
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Synonyms | Value | Source |
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a-Bisabolol | Generator | Α-bisabolol | Generator | Bisabolol | MeSH | Bisabolol, (-)-isomer | MeSH | Levomenol | MeSH | (+)-4-Epi-alpha-bisabolol | MeSH | Bisabolol, (+)-isomer | MeSH |
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Chemical Formula | C15H26O |
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Average Mass | 222.3720 Da |
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Monoisotopic Mass | 222.19837 Da |
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IUPAC Name | 6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol |
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Traditional Name | α-bisabolol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCCC(C)(O)C1CCC(C)=CC1 |
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InChI Identifier | InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3 |
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InChI Key | RGZSQWQPBWRIAQ-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Tertiary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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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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