Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-28 16:40:52 UTC |
---|
Updated at | 2022-04-28 16:40:52 UTC |
---|
NP-MRD ID | NP0071296 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Glaberianthrone |
---|
Description | (9S,9'R)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,4',5,5'-pentahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Glaberianthrone is found in Psorospermum glaberrimum. Based on a literature review very few articles have been published on (9S,9'R)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,4',5,5'-pentahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione. |
---|
Structure | CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(C=C1O)[C@@H]([C@@H]1C3=C(C(O)=CC(C)=C3)C(=O)C3=C1C=C(OCC=C(C)C)C=C3O)C1=C(C(O)=CC(C)=C1)C2=O InChI=1S/C45H46O8/c1-22(2)9-8-10-24(5)11-12-28-33(46)21-32-38(30-16-26(7)18-35(48)40(30)45(52)42(32)43(28)50)37-29-15-25(6)17-34(47)39(29)44(51)41-31(37)19-27(20-36(41)49)53-14-13-23(3)4/h9,11,13,15-21,37-38,46-50H,8,10,12,14H2,1-7H3/b24-11+/t37-,38+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C45H46O8 |
---|
Average Mass | 714.8550 Da |
---|
Monoisotopic Mass | 714.31927 Da |
---|
IUPAC Name | (9S,9'R)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,4',5,5'-pentahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione |
---|
Traditional Name | (9S,9'R)-3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4,4',5,5'-pentahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9H,9'H-[9,9'-bianthracene]-10,10'-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(C=C1O)[C@@H]([C@@H]1C3=C(C(O)=CC(C)=C3)C(=O)C3=C1C=C(OCC=C(C)C)C=C3O)C1=C(C(O)=CC(C)=C1)C2=O |
---|
InChI Identifier | InChI=1S/C45H46O8/c1-22(2)9-8-10-24(5)11-12-28-33(46)21-32-38(30-16-26(7)18-35(48)40(30)45(52)42(32)43(28)50)37-29-15-25(6)17-34(47)39(29)44(51)41-31(37)19-27(20-36(41)49)53-14-13-23(3)4/h9,11,13,15-21,37-38,46-50H,8,10,12,14H2,1-7H3/b24-11+/t37-,38+/m1/s1 |
---|
InChI Key | INQUOLZYEPOOMQ-DOQGTJRUSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Anthracenes |
---|
Sub Class | Not Available |
---|
Direct Parent | Anthracenes |
---|
Alternative Parents | |
---|
Substituents | - Anthracene
- Monoterpenoid
- Aromatic monoterpenoid
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Vinylogous acid
- Ketone
- Polyol
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic 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 | |
---|