Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 03:15:30 UTC |
---|
Updated at | 2022-09-10 03:15:30 UTC |
---|
NP-MRD ID | NP0294621 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 5-hydroxy-8,8-dimethyl-3-(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)pyrano[3,2-g]chromen-4-one |
---|
Description | 5-Hydroxy-8,8-dimethyl-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H,8H-pyrano[3,2-g]chromen-4-one belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 5-hydroxy-8,8-dimethyl-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H,8H-pyrano[3,2-g]chromen-4-one. |
---|
Structure | CC1(C)OC2=C(C=C1)C(O)=C1C(=O)C(=COC1=C2)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 InChI=1S/C26H26O10/c1-26(2)8-7-14-16(36-26)9-17-19(20(14)28)21(29)15(11-33-17)12-3-5-13(6-4-12)34-25-24(32)23(31)22(30)18(10-27)35-25/h3-9,11,18,22-25,27-28,30-32H,10H2,1-2H3/t18-,22-,23+,24-,25-/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C26H26O10 |
---|
Average Mass | 498.4840 Da |
---|
Monoisotopic Mass | 498.15260 Da |
---|
IUPAC Name | 5-hydroxy-8,8-dimethyl-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H,8H-pyrano[3,2-g]chromen-4-one |
---|
Traditional Name | 5-hydroxy-8,8-dimethyl-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)pyrano[3,2-g]chromen-4-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1(C)OC2=C(C=C1)C(O)=C1C(=O)C(=COC1=C2)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
---|
InChI Identifier | InChI=1S/C26H26O10/c1-26(2)8-7-14-16(36-26)9-17-19(20(14)28)21(29)15(11-33-17)12-3-5-13(6-4-12)34-25-24(32)23(31)22(30)18(10-27)35-25/h3-9,11,18,22-25,27-28,30-32H,10H2,1-2H3/t18-,22-,23+,24-,25-/m1/s1 |
---|
InChI Key | IPBFNCOSMJEHAG-GOZZSVHWSA-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 isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Isoflavonoids |
---|
Sub Class | Isoflavonoid O-glycosides |
---|
Direct Parent | Isoflavonoid O-glycosides |
---|
Alternative Parents | |
---|
Substituents | - Isoflavonoid-4p-o-glycoside
- Isoflavonoid o-glycoside
- 6-prenylated isoflavanone
- Hydroxyisoflavonoid
- Isoflavone
- Phenolic glycoside
- Pyranochromene
- 2,2-dimethyl-1-benzopyran
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Chromone
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Pyranone
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Monosaccharide
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Acetal
- Polyol
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen 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 | |
---|