(2S,3R,4S,5R)-2-[(1S,1'S,4R,4'R,5R,5'R,6'R,10'S,12'R,16'S,18'S,20'S,21'S)-2,20'-dihydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol
| Internal ID | 5a9965ca-4843-43b8-9a3a-21e7a0efec6f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (2S,3R,4S,5R)-2-[(1S,1'S,4R,4'R,5R,5'R,6'R,10'S,12'R,16'S,18'S,20'S,21'S)-2,20'-dihydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC2(C3C(O3)(C(O2)O)C)OC4C1C5(CCC67CC68C(CC=C7C5(C4)C)C(C(CC8O)OC9C(C(C(CO9)O)O)O)(C)C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@]2([C@H]3[C@](O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5(CC[C@@]67C[C@]68[C@@H](CC=C7[C@@]5(C4)C)C([C@H](C[C@@H]8O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)(C)C)C |
| InChI | InChI=1S/C35H52O10/c1-16-12-35(27-32(6,44-27)28(40)45-35)43-18-13-31(5)20-8-7-19-29(2,3)22(42-26-25(39)24(38)17(36)14-41-26)11-21(37)34(19)15-33(20,34)10-9-30(31,4)23(16)18/h8,16-19,21-28,36-40H,7,9-15H2,1-6H3/t16-,17-,18+,19+,21+,22+,23+,24+,25-,26+,27-,28?,30-,31+,32+,33+,34-,35-/m1/s1 |
| InChI Key | KKXMHOBIFLYTGL-MZVJMKDJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O10 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.35604785 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[(1S,1'S,4R,4'R,5R,5'R,6'R,10'S,12'R,16'S,18'S,20'S,21'S)-2,20'-dihydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d0016d00-85dd-11ee-a1ef-9b163f0fc18e.jpg "2D Structure of (2S,3R,4S,5R)-2-[(1S,1'S,4R,4'R,5R,5'R,6'R,10'S,12'R,16'S,18'S,20'S,21'S)-2,20'-dihydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-18'-yl]oxyoxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.47% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.95% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.54% | 86.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.16% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.59% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.27% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.02% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Actaea simplex |
| PubChem | 102120220 |
| LOTUS | LTS0229908 |
| wikiData | Q105142422 |