2,14-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
| Internal ID | 5c8282b8-5788-45bc-b481-7087c46c4c56 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2,14-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O10/c1-16(2)6-7-22(35)17(3)18-9-11-33(41)20-12-23(36)21-13-25(42-30-29(40)28(39)27(38)26(15-34)43-30)24(37)14-31(21,4)19(20)8-10-32(18,33)5/h12,16-19,21-22,24-30,34-35,37-41H,6-11,13-15H2,1-5H3 |
| InChI Key | KSVDOOUCTHBNRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O10 |
| Molecular Weight | 610.80 g/mol |
| Exact Mass | 610.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 2,14-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/fecb7c30-86ae-11ee-b467-cd4d8b928fc1.jpg "2D Structure of 2,14-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.05% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.21% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.42% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.65% | 95.93% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.21% | 94.45% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.12% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.97% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.41% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.23% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.12% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.69% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.91% | 96.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.55% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.91% | 94.66% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.11% | 94.78% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.97% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.87% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.66% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.79% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.59% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163042107 |
| LOTUS | LTS0076646 |
| wikiData | Q105145599 |