[2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
| Internal ID | d469a126-9bca-4790-a63b-06ee353155f2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CCC(C)C)O)C)O)C)O)O)OC(=O)C)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CCC(C)C)O)C)O)C)O)O)OC(=O)C)O |
| InChI | InChI=1S/C35H58O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-31(41)32(43-20(5)36)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h9,17-19,22-33,37-41H,8,10-16H2,1-7H3 |
| InChI Key | HNMGHQRTXRLDDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H58O9 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/19190c90-85d5-11ee-9efa-eda47d63fc33.jpg "2D Structure of [2-[[3,11-dihydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate")
| 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 | 99.62% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.95% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.06% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.63% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.70% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.84% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.53% | 98.59% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.52% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.79% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.92% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.15% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.61% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.78% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.69% | 89.05% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.46% | 97.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.62% | 89.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.74% | 89.67% |
| CHEMBL5028 | O14672 | ADAM10 | 82.62% | 97.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.45% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.20% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.12% | 94.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.94% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.45% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.13% | 97.14% |
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.
| Ornithogalum saundersiae |
| PubChem | 85130819 |
| LOTUS | LTS0177575 |
| wikiData | Q105030942 |