| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 23:13:50 UTC |
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| Updated at | 2022-09-11 23:13:50 UTC |
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| NP-MRD ID | NP0321162 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4',5,6-trihydroxy-4-(4-hydroxyphenyl)-2-{[(2z)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoyl]oxy}-[1,1'-biphenyl]-3-yl (2z)-3-[(2r,3r)-3-methyloxiran-2-yl]prop-2-enoate |
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| Description | 4',5,6-Trihydroxy-4-(4-hydroxyphenyl)-2-{[(2Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxy}-[1,1'-biphenyl]-3-yl (2Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. 4',5,6-trihydroxy-4-(4-hydroxyphenyl)-2-{[(2z)-3-[(2s,3s)-3-methyloxiran-2-yl]prop-2-enoyl]oxy}-[1,1'-biphenyl]-3-yl (2z)-3-[(2r,3r)-3-methyloxiran-2-yl]prop-2-enoate is found in Tapinella panuoides. Based on a literature review very few articles have been published on 4',5,6-trihydroxy-4-(4-hydroxyphenyl)-2-{[(2Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxy}-[1,1'-biphenyl]-3-yl (2Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate. |
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| Structure | C[C@H]1O[C@@H]1\C=C/C(=O)OC1=C(OC(=O)\C=C/[C@@H]2O[C@H]2C)C(=C(O)C(O)=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C30H26O10/c1-15-21(37-15)11-13-23(33)39-29-25(17-3-7-19(31)8-4-17)27(35)28(36)26(18-5-9-20(32)10-6-18)30(29)40-24(34)14-12-22-16(2)38-22/h3-16,21-22,31-32,35-36H,1-2H3/b13-11-,14-12-/t15-,16+,21-,22+ |
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| Synonyms | | Value | Source |
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| 4',5,6-Trihydroxy-4-(4-hydroxyphenyl)-2-{[(2Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoyl]oxy}-[1,1'-biphenyl]-3-yl (2Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoic acid | Generator |
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| Chemical Formula | C30H26O10 |
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| Average Mass | 546.5280 Da |
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| Monoisotopic Mass | 546.15260 Da |
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| IUPAC Name | 4',5,6-trihydroxy-4-(4-hydroxyphenyl)-2-{[(2Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy}-[1,1'-biphenyl]-3-yl (2Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoate |
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| Traditional Name | 4',5,6-trihydroxy-4-(4-hydroxyphenyl)-2-{[(2Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy}-[1,1'-biphenyl]-3-yl (2Z)-3-[(2R,3R)-3-methyloxiran-2-yl]prop-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1O[C@@H]1\C=C/C(=O)OC1=C(OC(=O)\C=C/[C@@H]2O[C@H]2C)C(=C(O)C(O)=C1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C30H26O10/c1-15-21(37-15)11-13-23(33)39-29-25(17-3-7-19(31)8-4-17)27(35)28(36)26(18-5-9-20(32)10-6-18)30(29)40-24(34)14-12-22-16(2)38-22/h3-16,21-22,31-32,35-36H,1-2H3/b13-11-,14-12-/t15-,16+,21-,22+ |
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| InChI Key | UHPSEROMLRSQIE-IIUSHARDSA-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 p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Terphenyls |
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| Direct Parent | P-terphenyls |
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| Alternative Parents | |
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| Substituents | - Para-terphenyl
- Biphenyl
- Phenol ester
- Phenoxy compound
- Catechol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Dicarboxylic acid or derivatives
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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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