Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 07:11:30 UTC |
---|
Updated at | 2022-09-03 07:11:30 UTC |
---|
NP-MRD ID | NP0170897 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
---|
Description | {6-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is found in Stachys bombycina. {6-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(COC(C)=O)C(O)C(O)C3O)C=C2O1 InChI=1S/C30H34O17/c1-11(32)42-10-21-24(37)25(38)27(40)29(46-21)47-28-26(39)23(36)20(9-31)45-30(28)43-13-6-15(34)22-16(35)8-17(44-19(22)7-13)12-3-4-14(33)18(5-12)41-2/h3-8,20-21,23-31,33-34,36-40H,9-10H2,1-2H3 |
---|
Synonyms | Value | Source |
---|
{6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid | Generator |
|
---|
Chemical Formula | C30H34O17 |
---|
Average Mass | 666.5850 Da |
---|
Monoisotopic Mass | 666.17960 Da |
---|
IUPAC Name | {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
---|
Traditional Name | {6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(COC(C)=O)C(O)C(O)C3O)C=C2O1 |
---|
InChI Identifier | InChI=1S/C30H34O17/c1-11(32)42-10-21-24(37)25(38)27(40)29(46-21)47-28-26(39)23(36)20(9-31)45-30(28)43-13-6-15(34)22-16(35)8-17(44-19(22)7-13)12-3-4-14(33)18(5-12)41-2/h3-8,20-21,23-31,33-34,36-40H,9-10H2,1-2H3 |
---|
InChI Key | XEOMCDDFSGTWFB-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 flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Flavonoids |
---|
Sub Class | Flavonoid glycosides |
---|
Direct Parent | Flavonoid-7-O-glycosides |
---|
Alternative Parents | |
---|
Substituents | - Flavonoid-7-o-glycoside
- 3p-methoxyflavonoid-skeleton
- Flavone
- 5-hydroxyflavonoid
- 4'-hydroxyflavonoid
- Hydroxyflavonoid
- Phenolic glycoside
- Disaccharide
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- Methoxyphenol
- 1-benzopyran
- Anisole
- Methoxybenzene
- Phenol ether
- Phenoxy compound
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Benzenoid
- Monocyclic benzene moiety
- Pyran
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Ether
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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 | |
---|