Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-04 03:05:51 UTC |
---|
Updated at | 2022-09-04 03:05:51 UTC |
---|
NP-MRD ID | NP0187053 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
---|
Description | 5-Hydroxy-3-[3-methoxy-4-[6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy]phenyl]-7-methoxy-4H-1-benzopyran-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. 3-(4-{[(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one is found in Glycosmis pentaphylla. Based on a literature review very few articles have been published on 5-Hydroxy-3-[3-methoxy-4-[6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy]phenyl]-7-methoxy-4H-1-benzopyran-4-one. |
---|
Structure | COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1 InChI=1S/C28H32O15/c1-37-13-6-15(30)20-18(7-13)39-8-14(21(20)31)12-3-4-16(17(5-12)38-2)42-26-24(34)23(33)22(32)19(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,19,22-27,29-30,32-36H,9-11H2,1-2H3/t19-,22-,23+,24-,25+,26-,27-,28-/m1/s1 |
---|
Synonyms | Value | Source |
---|
5-Hydroxy-3-[3-methoxy-4-[6-O-(D-apio-b-D-furanosyl)-b-D-glucopyranosyloxy]phenyl]-7-methoxy-4H-1-benzopyran-4-one | Generator | 5-Hydroxy-3-[3-methoxy-4-[6-O-(D-apio-β-D-furanosyl)-β-D-glucopyranosyloxy]phenyl]-7-methoxy-4H-1-benzopyran-4-one | Generator |
|
---|
Chemical Formula | C28H32O15 |
---|
Average Mass | 608.5490 Da |
---|
Monoisotopic Mass | 608.17412 Da |
---|
IUPAC Name | 3-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one |
---|
Traditional Name | 3-(4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(OC)=C1 |
---|
InChI Identifier | InChI=1S/C28H32O15/c1-37-13-6-15(30)20-18(7-13)39-8-14(21(20)31)12-3-4-16(17(5-12)38-2)42-26-24(34)23(33)22(32)19(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,19,22-27,29-30,32-36H,9-11H2,1-2H3/t19-,22-,23+,24-,25+,26-,27-,28-/m1/s1 |
---|
InChI Key | XJIVHUCLIXWULJ-IDLDXROJSA-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 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 o-glycoside
- Isoflavonoid-4p-o-glycoside
- 3p-methoxyisoflavone
- 7-o-methylisoflavone
- Hydroxyisoflavonoid
- Isoflavone
- Phenolic glycoside
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Chromone
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Pyran
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Oxane
- Tertiary alcohol
- Vinylogous acid
- Oxolane
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Alcohol
- Primary alcohol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | |
---|