Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 08:45:48 UTC |
---|
Updated at | 2022-09-07 08:45:48 UTC |
---|
NP-MRD ID | NP0247078 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 15-(acetyloxy)-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate |
---|
Description | 15-(Acetyloxy)-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 15-(acetyloxy)-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2h-1,3-benzodioxole-5-carboxylate is found in Picrasma javanica. 15-(Acetyloxy)-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC(=O)OC1C(OC(=O)C2=CC=C3OCOC3=C2)C2C3(C)C(CC4CCC(O)C(=O)C24C)OC(CC3C1(C)O)OC1OC(CO)C(O)C(O)C1O InChI=1S/C35H46O16/c1-14(37)47-30-27(51-31(43)15-5-8-18-19(9-15)46-13-45-18)28-33(2)16(6-7-17(38)29(33)42)10-22-34(28,3)21(35(30,4)44)11-23(49-22)50-32-26(41)25(40)24(39)20(12-36)48-32/h5,8-9,16-17,20-28,30,32,36,38-41,44H,6-7,10-13H2,1-4H3 |
---|
Synonyms | Value | Source |
---|
15-(Acetyloxy)-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0,.0,]heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylic acid | Generator | 15-(Acetyloxy)-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylic acid | Generator |
|
---|
Chemical Formula | C35H46O16 |
---|
Average Mass | 722.7370 Da |
---|
Monoisotopic Mass | 722.27859 Da |
---|
IUPAC Name | 15-(acetyloxy)-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylate |
---|
Traditional Name | 15-(acetyloxy)-4,14-dihydroxy-2,14,17-trimethyl-3-oxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-16-yl 2H-1,3-benzodioxole-5-carboxylate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC1C(OC(=O)C2=CC=C3OCOC3=C2)C2C3(C)C(CC4CCC(O)C(=O)C24C)OC(CC3C1(C)O)OC1OC(CO)C(O)C(O)C1O |
---|
InChI Identifier | InChI=1S/C35H46O16/c1-14(37)47-30-27(51-31(43)15-5-8-18-19(9-15)46-13-45-18)28-33(2)16(6-7-17(38)29(33)42)10-22-34(28,3)21(35(30,4)44)11-23(49-22)50-32-26(41)25(40)24(39)20(12-36)48-32/h5,8-9,16-17,20-28,30,32,36,38-41,44H,6-7,10-13H2,1-4H3 |
---|
InChI Key | OWMQOHYLQGALRH-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 hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Tannins |
---|
Sub Class | Hydrolyzable tannins |
---|
Direct Parent | Hydrolyzable tannins |
---|
Alternative Parents | |
---|
Substituents | - Hydrolyzable tannin
- Quassinoid
- Naphthopyran
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Naphthalene
- Benzodioxole
- Dicarboxylic acid or derivatives
- Benzenoid
- Monosaccharide
- Oxane
- Pyran
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Ketone
- Polyol
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Organic oxide
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxygen 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 | |
---|