Record Information |
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Version | 2.0 |
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Created at | 2023-01-14 16:31:56 UTC |
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Updated at | 2024-09-03 04:15:47 UTC |
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NP-MRD ID | NP0331452 |
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Natural Product DOI | https://doi.org/10.57994/0403 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Yuccaol C |
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Description | (2'S,3S)-4',6,6'-Trihydroxy-2'-(4-hydroxyphenyl)-4-[(1E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-3,3'-spirobi[2,3-dihydrobenzofuran]-2-one belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Yuccaol C was first documented in 2023 (PMID: 36603655). Based on a literature review very few articles have been published on (2'S,3S)-4',6,6'-Trihydroxy-2'-(4-hydroxyphenyl)-4-[(1E)-2-(3,5-dihydroxy-4-methoxyphenyl)ethenyl]-3,3'-spirobi[2,3-dihydrobenzofuran]-2-one. |
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Structure | COC1=C(O)C=C(\C=C\C2=C3C(OC(=O)[C@@]33[C@@H](OC4=C3C(O)=CC(O)=C4)C3=CC=C(O)C=C3)=CC(O)=C2)C=C1O InChI=1S/C30H22O10/c1-38-27-21(35)8-14(9-22(27)36)2-3-16-10-18(32)12-23-25(16)30(29(37)40-23)26-20(34)11-19(33)13-24(26)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+/t28-,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H22O10 |
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Average Mass | 542.4960 Da |
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Monoisotopic Mass | 542.12130 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C=C(\C=C\C2=C3C(OC(=O)[C@@]33[C@@H](OC4=C3C(O)=CC(O)=C4)C3=CC=C(O)C=C3)=CC(O)=C2)C=C1O |
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InChI Identifier | InChI=1S/C30H22O10/c1-38-27-21(35)8-14(9-22(27)36)2-3-16-10-18(32)12-23-25(16)30(29(37)40-23)26-20(34)11-19(33)13-24(26)39-28(30)15-4-6-17(31)7-5-15/h2-13,28,31-36H,1H3/b3-2+/t28-,30-/m0/s1 |
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InChI Key | UMQRRGZFEXVPFD-JRUFGMIESA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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ROESY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | lpecio@iung.pulawy.pl | Not Available | Not Available | 2023-01-14 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | lpecio@iung.pulawy.pl | Not Available | Not Available | 2023-01-14 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | lpecio@iung.pulawy.pl | Not Available | Not Available | 2023-01-14 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental) | lpecio@iung.pulawy.pl | Not Available | Not Available | 2023-01-14 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | lpecio@iung.pulawy.pl | Not Available | Not Available | 2023-01-14 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, CD3OD, experimental) | lpecio@iung.pulawy.pl | Not Available | Not Available | 2023-01-14 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 500.2, CD3OD, simulated) | lpecio@iung.pulawy.pl | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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schidigera | | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | 2-arylbenzofuran flavonoids |
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Sub Class | Not Available |
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Direct Parent | 2-arylbenzofuran flavonoids |
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Alternative Parents | |
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Substituents | - 2-arylbenzofuran flavonoid
- Stilbene
- Methoxyphenol
- Benzofuran
- Coumaran
- Phenol ether
- Resorcinol
- Phenoxy compound
- Styrene
- Methoxybenzene
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Lactone
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Oxacycle
- Polyol
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- 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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