Methyl 2-[4-(furan-3-yl)-9,10,10a,10b-tetrahydroxy-8-(2-hydroxy-2-methylpropyl)-4a,8-dimethyl-2-oxo-1,4,5,6,6a,7,9,10-octahydrobenzo[f]isochromen-7-yl]-2-hydroxyacetate
| Internal ID | aebd30a5-acf1-4d58-92db-d1ae3c12d609 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | methyl 2-[4-(furan-3-yl)-9,10,10a,10b-tetrahydroxy-8-(2-hydroxy-2-methylpropyl)-4a,8-dimethyl-2-oxo-1,4,5,6,6a,7,9,10-octahydrobenzo[f]isochromen-7-yl]-2-hydroxyacetate |
| SMILES (Canonical) | CC12CCC3C(C(C(C(C3(C1(CC(=O)OC2C4=COC=C4)O)O)O)O)(C)CC(C)(C)O)C(C(=O)OC)O |
| SMILES (Isomeric) | CC12CCC3C(C(C(C(C3(C1(CC(=O)OC2C4=COC=C4)O)O)O)O)(C)CC(C)(C)O)C(C(=O)OC)O |
| InChI | InChI=1S/C26H38O11/c1-22(2,32)12-23(3)16(17(28)21(31)35-5)14-6-8-24(4)20(13-7-9-36-11-13)37-15(27)10-25(24,33)26(14,34)19(30)18(23)29/h7,9,11,14,16-20,28-30,32-34H,6,8,10,12H2,1-5H3 |
| InChI Key | VQGHRVIYFNTUCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O11 |
| Molecular Weight | 526.60 g/mol |
| Exact Mass | 526.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[4-(furan-3-yl)-9,10,10a,10b-tetrahydroxy-8-(2-hydroxy-2-methylpropyl)-4a,8-dimethyl-2-oxo-1,4,5,6,6a,7,9,10-octahydrobenzo[f]isochromen-7-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/4b35c0c0-8572-11ee-921f-87ee6be48ab7.jpg "2D Structure of Methyl 2-[4-(furan-3-yl)-9,10,10a,10b-tetrahydroxy-8-(2-hydroxy-2-methylpropyl)-4a,8-dimethyl-2-oxo-1,4,5,6,6a,7,9,10-octahydrobenzo[f]isochromen-7-yl]-2-hydroxyacetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.17% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.09% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.83% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.93% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.56% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.09% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.06% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.01% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.73% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.52% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.50% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.15% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.07% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.95% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.32% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.63% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.07% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.96% | 95.56% |
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.
| Khaya senegalensis |
| PubChem | 85090150 |
| LOTUS | LTS0203830 |
| wikiData | Q105291233 |