Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 17:16:19 UTC |
---|
Updated at | 2022-09-03 17:16:19 UTC |
---|
NP-MRD ID | NP0179136 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate |
---|
Description | 5,7-Bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoate 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''. 5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2h-1-benzopyran-3-yl 4-(acetyloxy)benzoate is found in Stryphnodendron adstringens. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on 5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoate (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446). |
---|
Structure | CC(=O)OC1C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C1C1=C2OC(C(CC2=C(OC(C)=O)C=C1OC(C)=O)OC(=O)C1=CC=C(OC(C)=O)C=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1 InChI=1S/C61H54O28/c1-25(62)75-40-15-13-37(14-16-40)61(74)88-51-23-42-43(77-27(3)64)24-46(79-29(5)66)53(57(42)89-55(51)38-17-47(80-30(6)67)58(84-34(10)71)48(18-38)81-31(7)68)54-52-44(78-28(4)65)21-41(76-26(2)63)22-45(52)87-56(60(54)86-36(12)73)39-19-49(82-32(8)69)59(85-35(11)72)50(20-39)83-33(9)70/h13-22,24,51,54-56,60H,23H2,1-12H3 |
---|
Synonyms | Value | Source |
---|
5,7-Bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoic acid | Generator |
|
---|
Chemical Formula | C61H54O28 |
---|
Average Mass | 1235.0750 Da |
---|
Monoisotopic Mass | 1234.28016 Da |
---|
IUPAC Name | 5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoate |
---|
Traditional Name | 5,7-bis(acetyloxy)-8-[3,5,7-tris(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 4-(acetyloxy)benzoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC1C(OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C1C1=C2OC(C(CC2=C(OC(C)=O)C=C1OC(C)=O)OC(=O)C1=CC=C(OC(C)=O)C=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1)C1=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C1 |
---|
InChI Identifier | InChI=1S/C61H54O28/c1-25(62)75-40-15-13-37(14-16-40)61(74)88-51-23-42-43(77-27(3)64)24-46(79-29(5)66)53(57(42)89-55(51)38-17-47(80-30(6)67)58(84-34(10)71)48(18-38)81-31(7)68)54-52-44(78-28(4)65)21-41(76-26(2)63)22-45(52)87-56(60(54)86-36(12)73)39-19-49(82-32(8)69)59(85-35(11)72)50(20-39)83-33(9)70/h13-22,24,51,54-56,60H,23H2,1-12H3 |
---|
InChI Key | PSNAHUHZDLOOJY-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
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 |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
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''. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Biflavonoids and polyflavonoids |
---|
Direct Parent | Biflavonoids and polyflavonoids |
---|
Alternative Parents | |
---|
Substituents | - B-type proanthocyanidin
- Proanthocyanidin
- Bi- and polyflavonoid skeleton
- Epigallocatechin
- Catechin
- Flavan-3-ol
- Flavan
- Benzoate ester
- Chromane
- Benzopyran
- 1-benzopyran
- Phenol ester
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Carboxylic acid ester
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Ether
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|