| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 03:38:38 UTC |
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| Updated at | 2022-04-29 03:38:38 UTC |
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| NP-MRD ID | NP0082581 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-Laxifloranone |
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| Description | (3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]Non-2-en-1-yl]-3-phenylpropanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. (+)-Laxifloranone is found in Marila laxiflora. Based on a literature review very few articles have been published on (3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]Non-2-en-1-yl]-3-phenylpropanoic acid. |
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| Structure | CC(C)CC(=O)C1=C(O)[C@]2([C@H](CC(O)=O)C3=CC=CC=C3)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)C2(C)C)C1=O InChI=1S/C35H46O6/c1-21(2)14-15-25-20-34(17-16-22(3)4)30(39)29(27(36)18-23(5)6)31(40)35(32(34)41,33(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,40H,15,17-20H2,1-8H3,(H,37,38)/t25-,26-,34+,35-/m1/s1 |
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| Synonyms | | Value | Source |
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| (3R)-3-[(1R,5R,7R)-2-Hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoate | Generator |
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| Chemical Formula | C35H46O6 |
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| Average Mass | 562.7470 Da |
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| Monoisotopic Mass | 562.32944 Da |
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| IUPAC Name | (3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoic acid |
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| Traditional Name | (3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)CC(=O)C1=C(O)[C@]2([C@H](CC(O)=O)C3=CC=CC=C3)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)C2(C)C)C1=O |
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| InChI Identifier | InChI=1S/C35H46O6/c1-21(2)14-15-25-20-34(17-16-22(3)4)30(39)29(27(36)18-23(5)6)31(40)35(32(34)41,33(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,40H,15,17-20H2,1-8H3,(H,37,38)/t25-,26-,34+,35-/m1/s1 |
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| InChI Key | IPZCGYQWRAPXMH-MZWPSQNQSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Phenylpropanoic acids |
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| Sub Class | Not Available |
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| Direct Parent | Phenylpropanoic acids |
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| Alternative Parents | |
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| Substituents | - 3-phenylpropanoic-acid
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Monoterpenoid
- Carbocyclic fatty acid
- Cyclohexenone
- Hydroxy fatty acid
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Vinylogous acid
- Ketone
- Carboxylic acid derivative
- Carboxylic acid
- Enol
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic homopolycyclic 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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