Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:30:49 UTC |
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Update Date | 2022-03-07 02:52:11 UTC |
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HMDB ID | HMDB0029506 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Kuwanon B |
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Description | Kuwanon B belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position. Thus, kuwanon b is considered to be a flavonoid. Based on a literature review very few articles have been published on Kuwanon B. |
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Structure | CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1 InChI=1S/C25H24O6/c1-13(2)5-6-17-23(29)21-18(27)11-14(26)12-20(21)30-24(17)16-7-8-19-15(22(16)28)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3 |
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Synonyms | Value | Source |
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5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci | HMDB |
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Chemical Formula | C25H24O6 |
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Average Molecular Weight | 420.4545 |
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Monoisotopic Molecular Weight | 420.1572885 |
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IUPAC Name | 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one |
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Traditional Name | kuwanon B |
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CAS Registry Number | 62949-78-4 |
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SMILES | CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1 |
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InChI Identifier | InChI=1S/C25H24O6/c1-13(2)5-6-17-23(29)21-18(27)11-14(26)12-20(21)30-24(17)16-7-8-19-15(22(16)28)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3 |
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InChI Key | GHYDRKXFHRBWGZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | Flavones |
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Direct Parent | 3-prenylated flavones |
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Alternative Parents | |
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Substituents | - 3-prenylated flavone
- Pyranoflavonoid
- Hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- 2,2-dimethyl-1-benzopyran
- Chromone
- 1-benzopyran
- Benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- Pyranone
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Oxacycle
- Organoheterocyclic compound
- Ether
- 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 | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 250 - 254 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.012 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Kuwanon B,1TMS,isomer #1 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O)OC2=CC(O[Si](C)(C)C)=CC(O)=C2C1=O | 3510.5 | Semi standard non polar | 33892256 | Kuwanon B,1TMS,isomer #2 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O | 3475.1 | Semi standard non polar | 33892256 | Kuwanon B,1TMS,isomer #3 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O[Si](C)(C)C)OC2=CC(O)=CC(O)=C2C1=O | 3492.3 | Semi standard non polar | 33892256 | Kuwanon B,2TMS,isomer #1 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O[Si](C)(C)C)OC2=CC(O[Si](C)(C)C)=CC(O)=C2C1=O | 3419.5 | Semi standard non polar | 33892256 | Kuwanon B,2TMS,isomer #2 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O | 3406.6 | Semi standard non polar | 33892256 | Kuwanon B,2TMS,isomer #3 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O[Si](C)(C)C)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O | 3387.6 | Semi standard non polar | 33892256 | Kuwanon B,3TMS,isomer #1 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O[Si](C)(C)C)OC2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2C1=O | 3403.7 | Semi standard non polar | 33892256 | Kuwanon B,1TBDMS,isomer #1 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O | 3770.9 | Semi standard non polar | 33892256 | Kuwanon B,1TBDMS,isomer #2 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O | 3730.5 | Semi standard non polar | 33892256 | Kuwanon B,1TBDMS,isomer #3 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O[Si](C)(C)C(C)(C)C)OC2=CC(O)=CC(O)=C2C1=O | 3737.7 | Semi standard non polar | 33892256 | Kuwanon B,2TBDMS,isomer #1 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O[Si](C)(C)C(C)(C)C)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C2C1=O | 3879.3 | Semi standard non polar | 33892256 | Kuwanon B,2TBDMS,isomer #2 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O | 3869.7 | Semi standard non polar | 33892256 | Kuwanon B,2TBDMS,isomer #3 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O[Si](C)(C)C(C)(C)C)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O | 3838.3 | Semi standard non polar | 33892256 | Kuwanon B,3TBDMS,isomer #1 | CC(C)=CCC1=C(C2=CC=C3OC(C)(C)C=CC3=C2O[Si](C)(C)C(C)(C)C)OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O | 4024.7 | Semi standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Kuwanon B GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-4209700000-407e44854a8344973bee | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kuwanon B GC-MS (3 TMS) - 70eV, Positive | splash10-00di-2100049000-611c5714eb7a8fce2421 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Kuwanon B GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 10V, Positive-QTOF | splash10-00di-1013900000-1e3ff6f555254fc6e7a0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 20V, Positive-QTOF | splash10-014i-2019300000-e2c26514a400201e0b15 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 40V, Positive-QTOF | splash10-0gdj-5294000000-e96332206e798add116c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 10V, Negative-QTOF | splash10-014i-0000900000-bd81d1902893635aa314 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 20V, Negative-QTOF | splash10-014i-0006900000-acc18d01dc5801b0413e | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 40V, Negative-QTOF | splash10-0k9i-1937100000-5e0f7b9a253d7a0f24bd | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 10V, Positive-QTOF | splash10-00di-0000900000-2c722d7f3ff1673a173f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 20V, Positive-QTOF | splash10-00di-0000900000-2c722d7f3ff1673a173f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 40V, Positive-QTOF | splash10-0uk9-0960600000-58be6e708439ce7389d1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 10V, Negative-QTOF | splash10-014i-0000900000-e89f00937a4f746a0b2c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 20V, Negative-QTOF | splash10-014i-0000900000-e89f00937a4f746a0b2c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Kuwanon B 40V, Negative-QTOF | splash10-0a4i-0609200000-67f18785bb351f49916e | 2021-09-24 | Wishart Lab | View Spectrum |
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