Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-03 22:46:27 UTC |
---|
Updated at | 2022-09-03 22:46:27 UTC |
---|
NP-MRD ID | NP0183804 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (10'r)-1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-10'h-[1,2'-bianthracene]-9,9',10-trione |
---|
Description | (10'R)-1,1',8,8'-Tetrahydroxy-10'-beta-D-xylopyranosyl-3,3'-dimethyl-4,7'-bianthracene-9,9',10(10'H)-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. (10'r)-1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]-10'h-[1,2'-bianthracene]-9,9',10-trione is found in Asphodelus ramosus. Based on a literature review very few articles have been published on (10'R)-1,1',8,8'-Tetrahydroxy-10'-beta-D-xylopyranosyl-3,3'-dimethyl-4,7'-bianthracene-9,9',10(10'H)-trione. |
---|
Structure | CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3[C@@H]([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2=C1)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O InChI=1S/C35H28O11/c1-12-8-17-23(35-34(45)31(42)21(39)11-46-35)14-6-7-16(29(40)26(14)32(43)25(17)19(37)9-12)22-13(2)10-20(38)27-28(22)30(41)15-4-3-5-18(36)24(15)33(27)44/h3-10,21,23,31,34-40,42,45H,11H2,1-2H3/t21-,23-,31+,34-,35+/m1/s1 |
---|
Synonyms | Value | Source |
---|
(10'r)-1,1',8,8'-Tetrahydroxy-10'-b-D-xylopyranosyl-3,3'-dimethyl-4,7'-bianthracene-9,9',10(10'H)-trione | Generator | (10'r)-1,1',8,8'-Tetrahydroxy-10'-β-D-xylopyranosyl-3,3'-dimethyl-4,7'-bianthracene-9,9',10(10'H)-trione | Generator |
|
---|
Chemical Formula | C35H28O11 |
---|
Average Mass | 624.5980 Da |
---|
Monoisotopic Mass | 624.16316 Da |
---|
IUPAC Name | (10'R)-1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-9H,9'H,10H,10'H-[1,2'-bianthracene]-9,9',10-trione |
---|
Traditional Name | (10'R)-1',4,5,8'-tetrahydroxy-2,6'-dimethyl-10'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-10'H-[1,2'-bianthracene]-9,9',10-trione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3[C@@H]([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2=C1)C1=C(C)C=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O |
---|
InChI Identifier | InChI=1S/C35H28O11/c1-12-8-17-23(35-34(45)31(42)21(39)11-46-35)14-6-7-16(29(40)26(14)32(43)25(17)19(37)9-12)22-13(2)10-20(38)27-28(22)30(41)15-4-3-5-18(36)24(15)33(27)44/h3-10,21,23,31,34-40,42,45H,11H2,1-2H3/t21-,23-,31+,34-,35+/m1/s1 |
---|
InChI Key | HRQJSMLTAPMJAN-WZDVOZHHSA-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Anthracenes |
---|
Sub Class | Anthraquinones |
---|
Direct Parent | Anthraquinones |
---|
Alternative Parents | |
---|
Substituents | - 9,10-anthraquinone
- Anthraquinone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Oxane
- Vinylogous acid
- Ketone
- Secondary alcohol
- Dialkyl ether
- Ether
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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 | |
---|