Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-10 00:19:35 UTC |
---|
Updated at | 2022-09-10 00:19:35 UTC |
---|
NP-MRD ID | NP0292682 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2-[8,11-dihydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1,3,6,8-tetraene-3-carbonyl]benzene-1,3,5-triol |
---|
Description | NSC698798 belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-[8,11-dihydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0²,⁶]trideca-1,3,6,8-tetraene-3-carbonyl]benzene-1,3,5-triol is found in Daphne feddei, Daphne odora and Wikstroemia indica. Based on a literature review very few articles have been published on NSC698798. |
---|
Structure | OC1CC2=C(O)C=C3OC(=C(C(=O)C4=C(O)C=C(O)C=C4O)C3=C2OC1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-23-25(30(18)40-28)26(29(39-23)14-3-7-16(32)8-4-14)27(38)24-20(35)9-17(33)10-21(24)36/h1-10,12,22,28,31-37H,11H2 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C30H22O10 |
---|
Average Mass | 542.4960 Da |
---|
Monoisotopic Mass | 542.12130 Da |
---|
IUPAC Name | 2-[8,11-dihydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraene-3-carbonyl]benzene-1,3,5-triol |
---|
Traditional Name | 2-[8,11-dihydroxy-4,12-bis(4-hydroxyphenyl)-5,13-dioxatricyclo[7.4.0.0^{2,6}]trideca-1,3,6,8-tetraene-3-carbonyl]benzene-1,3,5-triol |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1CC2=C(O)C=C3OC(=C(C(=O)C4=C(O)C=C(O)C=C4O)C3=C2OC1C1=CC=C(O)C=C1)C1=CC=C(O)C=C1 |
---|
InChI Identifier | InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)28-22(37)11-18-19(34)12-23-25(30(18)40-28)26(29(39-23)14-3-7-16(32)8-4-14)27(38)24-20(35)9-17(33)10-21(24)36/h1-10,12,22,28,31-37H,11H2 |
---|
InChI Key | JBNFGJOTOPTIDE-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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | 2-arylbenzofuran flavonoids |
---|
Sub Class | Not Available |
---|
Direct Parent | 2-arylbenzofuran flavonoids |
---|
Alternative Parents | |
---|
Substituents | - 2-arylbenzofuran flavonoid
- Furanoflavonoid or dihydroflavonoid
- 3-hydroxyflavonoid
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Flavan-3-ol
- Flavan
- 2-phenylbenzofuran
- Phenylbenzofuran
- Aryl-phenylketone
- Chromane
- 1-benzopyran
- Benzopyran
- Phloroglucinol derivative
- Benzenetriol
- Benzofuran
- Benzoyl
- Aryl ketone
- 3-aroylfuran
- Phenol
- Alkyl aryl ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Furan
- Ketone
- Secondary alcohol
- Ether
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- 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 | |
---|