Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-02 06:31:31 UTC |
---|
Updated at | 2022-09-02 06:31:32 UTC |
---|
NP-MRD ID | NP0150425 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2s,3r,4s,5r)-2-[(1s,3's,4r,5r,6s,7r,8r,10s,12s,13s,16r,18s,21r)-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-9-oxaspiro[hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosane-8,2'-oxiran]-7-oloxy]oxane-3,4,5-triol |
---|
Description | (2S,3R,4S,5R)-2-[(1S,3'S,4R,5R,6S,7R,8R,10S,12S,13S,16R,18S,21R)-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-9-oxaspiro[hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane-8,2'-oxirane]-7-oloxy]oxane-3,4,5-triol belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. (2s,3r,4s,5r)-2-[(1s,3's,4r,5r,6s,7r,8r,10s,12s,13s,16r,18s,21r)-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-9-oxaspiro[hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosane-8,2'-oxiran]-7-oloxy]oxane-3,4,5-triol is found in Actaea rubra. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-[(1S,3'S,4R,5R,6S,7R,8R,10S,12S,13S,16R,18S,21R)-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-9-oxaspiro[hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosane-8,2'-oxirane]-7-oloxy]oxane-3,4,5-triol. |
---|
Structure | C[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C5(C)C)O[C@@]2(O[C@H]2C(C)(C)O)[C@@H]1O InChI=1S/C35H56O9/c1-17-23-19(43-35(26(17)39)28(44-35)30(4,5)40)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,31+,32-,33+,34-,35+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C35H56O9 |
---|
Average Mass | 620.8240 Da |
---|
Monoisotopic Mass | 620.39243 Da |
---|
IUPAC Name | (2S,3R,4S,5R)-2-[(1S,3'S,4R,5R,6S,7R,8R,10S,12S,13S,16R,18S,21R)-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxirane]-7-oloxy]oxane-3,4,5-triol |
---|
Traditional Name | (2S,3R,4S,5R)-2-[(1S,3'S,4R,5R,6S,7R,8R,10S,12S,13S,16R,18S,21R)-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxirane]-7-oloxy]oxane-3,4,5-triol |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1[C@H]2[C@H](C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C5(C)C)O[C@@]2(O[C@H]2C(C)(C)O)[C@@H]1O |
---|
InChI Identifier | InChI=1S/C35H56O9/c1-17-23-19(43-35(26(17)39)28(44-35)30(4,5)40)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,31+,32-,33+,34-,35+/m0/s1 |
---|
InChI Key | LIZOAYORPILWQE-ZYTNILPHSA-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 cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroidal glycosides |
---|
Direct Parent | Cucurbitacin glycosides |
---|
Alternative Parents | |
---|
Substituents | - Cucurbitacin glycoside skeleton
- Cycloartanol-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- Triterpenoid
- 22-hydroxysteroid
- Hydroxysteroid
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Tertiary alcohol
- Secondary alcohol
- Acetal
- Polyol
- Oxirane
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organic oxygen compound
- 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 | |
---|