Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-09 22:32:25 UTC |
---|
Updated at | 2022-09-09 22:32:25 UTC |
---|
NP-MRD ID | NP0291441 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-{3-hydroxy-5-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
Description | 2-{3-Hydroxy-5-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Based on a literature review very few articles have been published on 2-{3-hydroxy-5-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol. |
---|
Structure | OCC1OC(OC2=CC(=CC(O)=C2)C2C(C(C2C2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C40H44O16/c41-15-27-33(47)35(49)37(51)39(55-27)53-25-11-19(9-23(45)13-25)31-29(17-1-5-21(43)6-2-17)30(18-3-7-22(44)8-4-18)32(31)20-10-24(46)14-26(12-20)54-40-38(52)36(50)34(48)28(16-42)56-40/h1-14,27-52H,15-16H2 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C40H44O16 |
---|
Average Mass | 780.7760 Da |
---|
Monoisotopic Mass | 780.26294 Da |
---|
IUPAC Name | 2-{3-hydroxy-5-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
Traditional Name | 2-{3-hydroxy-5-[2-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
---|
CAS Registry Number | Not Available |
---|
SMILES | OCC1OC(OC2=CC(=CC(O)=C2)C2C(C(C2C2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C40H44O16/c41-15-27-33(47)35(49)37(51)39(55-27)53-25-11-19(9-23(45)13-25)31-29(17-1-5-21(43)6-2-17)30(18-3-7-22(44)8-4-18)32(31)20-10-24(46)14-26(12-20)54-40-38(52)36(50)34(48)28(16-42)56-40/h1-14,27-52H,15-16H2 |
---|
InChI Key | AQUVKJKVASGNFO-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 | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Stilbenes |
---|
Sub Class | Stilbene glycosides |
---|
Direct Parent | Stilbene glycosides |
---|
Alternative Parents | |
---|
Substituents | - Lignan glycoside
- Stilbene glycoside
- Cyclobutane lignan skeleton
- Dibenzylbutane lignan skeleton
- Phenolic glycoside
- Glycosyl compound
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Oxane
- Monosaccharide
- Benzenoid
- Monocyclic benzene moiety
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic 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 | |
---|