| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2020-12-09 00:56:23 UTC |
|---|
| Updated at | 2021-07-15 16:47:22 UTC |
|---|
| NP-MRD ID | NP0003784 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | TPU-0031-B |
|---|
| Provided By | NPAtlas |
|---|
| Description | {[(2R,3S,4R,5R,6R)-3-hydroxy-2-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-5-methoxy-6-methyloxan-4-yl]oxy}methanimidic acid belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. TPU-0031-B is found in Streptomyces. Based on a literature review very few articles have been published on {[(2R,3S,4R,5R,6R)-3-hydroxy-2-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-5-methoxy-6-methyloxan-4-yl]oxy}methanimidic acid. |
|---|
| Structure | [H]OC1=C([H])C([H])=C(C([H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C1=C(O[H])C2=C([H])C([H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC(=O)N([H])[H])[C@]3([H])O[H])C(=C2OC1=O)C([H])([H])[H] InChI=1S/C30H34N2O11/c1-13(2)6-7-16-12-17(8-10-19(16)33)27(36)32-21-22(34)18-9-11-20(14(3)24(18)42-28(21)37)41-29-23(35)26(43-30(31)38)25(39-5)15(4)40-29/h6,8-12,15,23,25-26,29,33-35H,7H2,1-5H3,(H2,31,38)(H,32,36)/t15-,23+,25-,26-,29-/m1/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| {[(2R,3S,4R,5R,6R)-3-hydroxy-2-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-5-methoxy-6-methyloxan-4-yl]oxy}methanimidate | Generator |
|
|---|
| Chemical Formula | C30H34N2O11 |
|---|
| Average Mass | 598.6050 Da |
|---|
| Monoisotopic Mass | 598.21626 Da |
|---|
| IUPAC Name | (2R,3S,4R,5R,6R)-3-hydroxy-2-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxo-2H-chromen-7-yl}oxy)-5-methoxy-6-methyloxan-4-yl carbamate |
|---|
| Traditional Name | (2R,3S,4R,5R,6R)-3-hydroxy-2-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxochromen-7-yl}oxy)-5-methoxy-6-methyloxan-4-yl carbamate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CO[C@@H]1[C@@H](C)O[C@H](OC2=C(C)C3=C(C=C2)C(O)=C(NC(=O)C2=CC(CC=C(C)C)=C(O)C=C2)C(=O)O3)[C@@H](O)[C@H]1OC(N)=O |
|---|
| InChI Identifier | InChI=1S/C30H34N2O11/c1-13(2)6-7-16-12-17(8-10-19(16)33)27(36)32-21-22(34)18-9-11-20(14(3)24(18)42-28(21)37)41-29-23(35)26(43-30(31)38)25(39-5)15(4)40-29/h6,8-12,15,23,25-26,29,33-35H,7H2,1-5H3,(H2,31,38)(H,32,36)/t15-,23+,25-,26-,29-/m1/s1 |
|---|
| InChI Key | ZYFOUWFPBOFFGB-KUFHLPEQSA-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 coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Coumarins and derivatives |
|---|
| Sub Class | Coumarin glycosides |
|---|
| Direct Parent | Coumarin glycosides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Coumarin o-glycoside
- Coumarin-7-o-glycoside
- Phenolic glycoside
- 4-hydroxycoumarin
- Hexose monosaccharide
- Hydroxycoumarin
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Benzoic acid or derivatives
- Benzamide
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Oxane
- Pyran
- Carbamic acid ester
- Vinylogous acid
- Heteroaromatic compound
- Lactone
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organopnictogen 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 | |
|---|