Record Information |
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Version | 2.0 |
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Created at | 2024-05-04 02:31:53 UTC |
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Updated at | 2024-09-03 04:21:02 UTC |
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NP-MRD ID | NP0333044 |
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Natural Product DOI | https://doi.org/10.57994/2338 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Diphybiflavonoid B |
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Description | Diphybiflavonoid B belongs to the class of organic compounds known as flavonolignans. These are non-conventional lignans that derived from flavonoids. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to the B-ring of the 2-phenylchromene moiety. Diphybiflavonoid B was first documented in 2024 (PMID: 37931718). Based on a literature review very few articles have been published on Diphybiflavonoid B. |
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Structure | OC1=CC=C(C=C1)[C@]12OC3=CC(O)=CC(O)=C3C(=O)[C@@]1(O)OC1=C(O2)C=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C30H18O13/c31-14-4-2-13(3-5-14)30-29(39,28(38)24-18(35)9-16(33)11-22(24)43-30)41-19-6-1-12(7-20(19)42-30)27-26(37)25(36)23-17(34)8-15(32)10-21(23)40-27/h1-11,31-35,37,39H/t29-,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H18O13 |
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Average Mass | 586.4610 Da |
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Monoisotopic Mass | 586.07474 Da |
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IUPAC Name | (5aR,11aR)-1,3,11a-trihydroxy-5a-(4-hydroxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-11a,12-dihydro-5aH-5,6,11-trioxatetracen-12-one |
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Traditional Name | (5aR,11aR)-1,3,11a-trihydroxy-5a-(4-hydroxyphenyl)-8-(3,5,7-trihydroxy-4-oxochromen-2-yl)-5,6,11-trioxatetracen-12-one |
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CAS Registry Number | Not Available |
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SMILES | OC1=CC=C(C=C1)[C@]12OC3=CC(O)=CC(O)=C3C(=O)[C@@]1(O)OC1=C(O2)C=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O |
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InChI Identifier | InChI=1S/C30H18O13/c31-14-4-2-13(3-5-14)30-29(39,28(38)24-18(35)9-16(33)11-22(24)43-30)41-19-6-1-12(7-20(19)42-30)27-26(37)25(36)23-17(34)8-15(32)10-21(23)40-27/h1-11,31-35,37,39H/t29-,30+/m1/s1 |
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InChI Key | JSOVYIRXAFFUEV-IHLOFXLRSA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | sunyanjunily@126.com | Henan University of Chinese Medicine | Yan-jun Sun | 2024-05-04 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental) | sunyanjunily@126.com | Henan University of Chinese Medicine | Yan-jun Sun | 2024-05-04 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental) | sunyanjunily@126.com | Henan University of Chinese Medicine | Yan-jun Sun | 2024-05-04 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, experimental) | sunyanjunily@126.com | Henan University of Chinese Medicine | Yan-jun Sun | 2024-05-04 | 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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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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sinensis | | |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as flavonolignans. These are non-conventional lignans that derived from flavonoids. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to the B-ring of the 2-phenylchromene moiety. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Flavonolignans |
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Sub Class | Not Available |
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Direct Parent | Flavonolignans |
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Alternative Parents | |
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Substituents | - Flavonolignan
- 3-hydroxyflavone
- Hydroxyflavonoid
- Flavanone
- 7-hydroxyflavonoid
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 3-hydroxyflavonoid
- Flavan
- Chromone
- 1-benzopyran
- Benzopyran
- Chromane
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Pyranone
- Phenol
- Alpha-branched alpha,beta-unsaturated-ketone
- Benzenoid
- Pyran
- Para-dioxin
- Oxane
- Hemiketal
- Beta-hydroxy ketone
- Monocyclic benzene moiety
- Acyloin
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Enone
- Alpha-hydroxy ketone
- Acryloyl-group
- Ketone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- 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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