| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-02 15:30:38 UTC |
|---|
| Updated at | 2022-09-02 15:30:38 UTC |
|---|
| NP-MRD ID | NP0157998 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 4,5-dihydroxy-6-({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-3,4,16'-trioloxy}oxan-3-yl}oxy)-2-methyloxan-3-yl acetate |
|---|
| Description | 4,5-Dihydroxy-6-({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-3,4,16'-trioloxy}oxan-3-yl}oxy)-2-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. 4,5-dihydroxy-6-({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-3,4,16'-trioloxy}oxan-3-yl}oxy)-2-methyloxan-3-yl acetate is found in Sansevieria trifasciata. 4,5-Dihydroxy-6-({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-3,4,16'-trioloxy}oxan-3-yl}oxy)-2-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(OC(C)=O)C(O)C6O)C5(C)C4CCC23C)OC11OCC(=C)C(O)C1O InChI=1S/C45H68O19/c1-17-14-58-45(39(55)31(17)50)18(2)30-28(64-45)13-25-23-8-7-21-11-22(47)12-29(44(21,6)24(23)9-10-43(25,30)5)61-42-38(63-41-35(54)33(52)36(19(3)59-41)60-20(4)46)37(27(49)16-57-42)62-40-34(53)32(51)26(48)15-56-40/h7,18-19,22-42,47-55H,1,8-16H2,2-6H3 |
|---|
| Synonyms | | Value | Source |
|---|
| 4,5-Dihydroxy-6-({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-3,4,16'-trioloxy}oxan-3-yl}oxy)-2-methyloxan-3-yl acetic acid | Generator | | 4,5-Dihydroxy-6-({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-3,4,16'-trioloxy}oxan-3-yl}oxy)-2-methyloxan-3-yl acetic acid | Generator |
|
|---|
| Chemical Formula | C45H68O19 |
|---|
| Average Mass | 913.0200 Da |
|---|
| Monoisotopic Mass | 912.43548 Da |
|---|
| IUPAC Name | 4,5-dihydroxy-6-({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-3,4,16'-trioloxy}oxan-3-yl}oxy)-2-methyloxan-3-yl acetate |
|---|
| Traditional Name | 4,5-dihydroxy-6-({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-3,4,16'-trioloxy}oxan-3-yl}oxy)-2-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(OC(C)=O)C(O)C6O)C5(C)C4CCC23C)OC11OCC(=C)C(O)C1O |
|---|
| InChI Identifier | InChI=1S/C45H68O19/c1-17-14-58-45(39(55)31(17)50)18(2)30-28(64-45)13-25-23-8-7-21-11-22(47)12-29(44(21,6)24(23)9-10-43(25,30)5)61-42-38(63-41-35(54)33(52)36(19(3)59-41)60-20(4)46)37(27(49)16-57-42)62-40-34(53)32(51)26(48)15-56-40/h7,18-19,22-42,47-55H,1,8-16H2,2-6H3 |
|---|
| InChI Key | ODFXBBXLHINDAH-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 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
- 24-hydroxysteroid
- 23-hydroxysteroid
- 3-hydroxy-delta-5-steroid
- 3-hydroxysteroid
- Hydroxysteroid
- Delta-5-steroid
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Ketal
- Oxane
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Monocarboxylic acid or derivatives
- 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 | |
|---|