2-(16-Hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl)oxyoxane-3,4,5-triol
| Internal ID | 00e0804b-36fb-4326-942d-a725c7ef5bb4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl)oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)OC7C(C(C(CO7)O)O)O)C)C)C)OC1 |
| SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)OC7C(C(C(CO7)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C32H52O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)12-21-19-6-5-18-11-22(33)25(39-29-28(36)27(35)23(34)15-37-29)13-31(18,4)20(19)8-9-30(21,26)3/h16-29,33-36H,5-15H2,1-4H3 |
| InChI Key | KKQQPVXVNRLUKV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O8 |
| Molecular Weight | 564.70 g/mol |
| Exact Mass | 564.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of 2-(16-Hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl)oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ddd95010-8717-11ee-8db0-e30b9aa9789a.jpg "2D Structure of 2-(16-Hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-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 | 97.56% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 94.94% | 96.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.51% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.34% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.18% | 95.38% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.06% | 97.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.03% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.75% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.17% | 92.86% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.03% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.96% | 92.94% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.99% | 92.98% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.45% | 95.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.31% | 97.86% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.21% | 97.28% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.07% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.63% | 94.45% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.11% | 98.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.43% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.43% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.42% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.33% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.29% | 95.58% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.14% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.96% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.46% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.95% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.66% | 100.00% |
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.
| Dioscorea tokoro |
| PubChem | 12445004 |
| LOTUS | LTS0165328 |
| wikiData | Q105142318 |