| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 10:57:43 UTC |
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| Updated at | 2022-09-08 10:57:43 UTC |
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| NP-MRD ID | NP0266575 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 3-(acetyloxy)-2-methoxy-5-[3,5,7-tris(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate |
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| Description | 3-(Acetyloxy)-2-methoxy-5-[3,5,7-tris(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 3-(acetyloxy)-2-methoxy-5-[3,5,7-tris(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-2-yl]phenyl acetate is found in Stryphnodendron adstringens. Based on a literature review very few articles have been published on 3-(acetyloxy)-2-methoxy-5-[3,5,7-tris(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate. |
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| Structure | COC1=C(OC(C)=O)C=C(C=C1OC(C)=O)C1OC2=C(CC1OC(C)=O)C(OC(C)=O)=CC(OC(C)=O)=C2C1C(OC(C)=O)C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C12)C1=CC(OC(C)=O)=C(OC)C(OC(C)=O)=C1 InChI=1S/C52H50O24/c1-21(53)65-33-17-36(67-23(3)55)44-37(18-33)75-48(32-15-41(71-27(7)59)51(64-12)42(16-32)72-28(8)60)52(74-30(10)62)46(44)45-38(68-24(4)56)20-35(66-22(2)54)34-19-43(73-29(9)61)47(76-49(34)45)31-13-39(69-25(5)57)50(63-11)40(14-31)70-26(6)58/h13-18,20,43,46-48,52H,19H2,1-12H3 |
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| Synonyms | | Value | Source |
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| 3-(Acetyloxy)-2-methoxy-5-[3,5,7-tris(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetic acid | Generator |
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| Chemical Formula | C52H50O24 |
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| Average Mass | 1058.9480 Da |
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| Monoisotopic Mass | 1058.26920 Da |
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| IUPAC Name | 3-(acetyloxy)-2-methoxy-5-[3,5,7-tris(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate |
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| Traditional Name | 3-(acetyloxy)-2-methoxy-5-[3,5,7-tris(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,5-bis(acetyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(OC(C)=O)C=C(C=C1OC(C)=O)C1OC2=C(CC1OC(C)=O)C(OC(C)=O)=CC(OC(C)=O)=C2C1C(OC(C)=O)C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C12)C1=CC(OC(C)=O)=C(OC)C(OC(C)=O)=C1 |
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| InChI Identifier | InChI=1S/C52H50O24/c1-21(53)65-33-17-36(67-23(3)55)44-37(18-33)75-48(32-15-41(71-27(7)59)51(64-12)42(16-32)72-28(8)60)52(74-30(10)62)46(44)45-38(68-24(4)56)20-35(66-22(2)54)34-19-43(73-29(9)61)47(76-49(34)45)31-13-39(69-25(5)57)50(63-11)40(14-31)70-26(6)58/h13-18,20,43,46-48,52H,19H2,1-12H3 |
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| InChI Key | OPFQSZOOQQSBSY-UHFFFAOYSA-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 biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. |
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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 | Biflavonoids and polyflavonoids |
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| Direct Parent | Biflavonoids and polyflavonoids |
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| Alternative Parents | |
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| Substituents | - B-type proanthocyanidin
- Bi- and polyflavonoid skeleton
- Proanthocyanidin
- Epigallocatechin
- Catechin
- 4p-methoxyflavonoid-skeleton
- Flavan-3-ol
- Flavan
- 1-benzopyran
- Phenol ester
- Chromane
- Benzopyran
- Methoxybenzene
- Phenol ether
- Phenoxy compound
- Anisole
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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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