Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-05 03:10:42 UTC |
---|
Updated at | 2022-09-05 03:10:43 UTC |
---|
NP-MRD ID | NP0206795 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 7,10-bis({[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione |
---|
Description | 7,10-Bis({[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. 7,10-bis({[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7h-tetracene-5,12-dione is found in Streptomyces purpurascens. 7,10-Bis({[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione is a very strong basic compound (based on its pKa). |
---|
Structure | CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1OC1CC(C(O)C(C)O1)N(C)C)C(=O)C1=C(O)C=CC(O)=C1C3=O InChI=1S/C36H48N2O13/c1-8-36(47)13-20(50-21-11-16(37(4)5)29(41)14(2)48-21)25-28(35(36)51-22-12-17(38(6)7)30(42)15(3)49-22)34(46)27-26(33(25)45)31(43)23-18(39)9-10-19(40)24(23)32(27)44/h9-10,14-17,20-22,29-30,35,39-42,45-47H,8,11-13H2,1-7H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C36H48N2O13 |
---|
Average Mass | 716.7810 Da |
---|
Monoisotopic Mass | 716.31564 Da |
---|
IUPAC Name | 7,10-bis({[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione |
---|
Traditional Name | 7,10-bis({[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy})-8-ethyl-1,4,6,8,11-pentahydroxy-9,10-dihydro-7H-tetracene-5,12-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1OC1CC(C(O)C(C)O1)N(C)C)C(=O)C1=C(O)C=CC(O)=C1C3=O |
---|
InChI Identifier | InChI=1S/C36H48N2O13/c1-8-36(47)13-20(50-21-11-16(37(4)5)29(41)14(2)48-21)25-28(35(36)51-22-12-17(38(6)7)30(42)15(3)49-22)34(46)27-26(33(25)45)31(43)23-18(39)9-10-19(40)24(23)32(27)44/h9-10,14-17,20-22,29-30,35,39-42,45-47H,8,11-13H2,1-7H3 |
---|
InChI Key | ZWVCTHFFGBPZIN-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 anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Anthracyclines |
---|
Sub Class | Not Available |
---|
Direct Parent | Anthracyclines |
---|
Alternative Parents | |
---|
Substituents | - Anthracycline
- Anthracyclinone-skeleton
- Aminoglycoside core
- Tetracenequinone
- 9,10-anthraquinone
- 1,4-anthraquinone
- Anthracene
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Aryl ketone
- Amino saccharide
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Oxane
- Monosaccharide
- Tertiary alcohol
- Vinylogous acid
- Tertiary aliphatic amine
- 1,2-aminoalcohol
- Tertiary amine
- Secondary alcohol
- Ketone
- Polyol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organic nitrogen compound
- Alcohol
- Amine
- Organonitrogen 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 | |
---|