Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-09 07:37:41 UTC |
---|
Updated at | 2022-09-09 07:37:41 UTC |
---|
NP-MRD ID | NP0281341 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-(acetyloxy)-5-hydroxy-2-({5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl}oxy)-6-methyloxan-4-yl acetate |
---|
Description | 4-(Acetyloxy)-5-hydroxy-2-({5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl}oxy)-6-methyloxan-3-yl acetate belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. 3-(acetyloxy)-5-hydroxy-2-({5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl}oxy)-6-methyloxan-4-yl acetate is found in Sansevieria trifasciata. 4-(Acetyloxy)-5-hydroxy-2-({5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl}oxy)-6-methyloxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(C)C(O)C(OC(C)=O)C6OC(C)=O)C5(C)C4CCC23C)OC11OCC(=C)CC1O InChI=1S/C47H70O19/c1-19-12-32(53)47(59-16-19)20(2)34-31(66-47)15-28-26-9-8-24-13-25(50)14-33(46(24,7)27(26)10-11-45(28,34)6)63-43-40(38(30(52)18-58-43)64-42-37(56)36(55)29(51)17-57-42)65-44-41(62-23(5)49)39(61-22(4)48)35(54)21(3)60-44/h8,20-21,25-44,50-56H,1,9-18H2,2-7H3 |
---|
Synonyms | Value | Source |
---|
4-(Acetyloxy)-5-hydroxy-2-({5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl}oxy)-6-methyloxan-3-yl acetic acid | Generator | 4-(Acetyloxy)-5-hydroxy-2-({5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl}oxy)-6-methyloxan-3-yl acetic acid | Generator |
|
---|
Chemical Formula | C47H70O19 |
---|
Average Mass | 939.0580 Da |
---|
Monoisotopic Mass | 938.45113 Da |
---|
IUPAC Name | 4-(acetyloxy)-5-hydroxy-2-({5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl}oxy)-6-methyloxan-3-yl acetate |
---|
Traditional Name | 4-(acetyloxy)-5-hydroxy-2-({5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2-{7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl}oxy)-6-methyloxan-3-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(C)C(O)C(OC(C)=O)C6OC(C)=O)C5(C)C4CCC23C)OC11OCC(=C)CC1O |
---|
InChI Identifier | InChI=1S/C47H70O19/c1-19-12-32(53)47(59-16-19)20(2)34-31(66-47)15-28-26-9-8-24-13-25(50)14-33(46(24,7)27(26)10-11-45(28,34)6)63-43-40(38(30(52)18-58-43)64-42-37(56)36(55)29(51)17-57-42)65-44-41(62-23(5)49)39(61-22(4)48)35(54)21(3)60-44/h8,20-21,25-44,50-56H,1,9-18H2,2-7H3 |
---|
InChI Key | WXFXYSDQQATLRO-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 |
| Show more...
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Steroidal saponins |
---|
Alternative Parents | |
---|
Substituents | - Steroidal saponin
- Triterpenoid
- Spirostane skeleton
- 23-hydroxysteroid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Dicarboxylic acid or derivatives
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|