methyl 11-acetyloxy-17-(furan-3-yl)-6-hydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate
| Internal ID | b07ce4fc-ecf1-4c18-8d57-e0a3635749b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > 17-furanylsteroids and derivatives |
| IUPAC Name | methyl 11-acetyloxy-17-(furan-3-yl)-6-hydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate |
| SMILES (Canonical) | CC(C)C(=O)OC1C(C2C3(C=CC(=O)C(C3=C(C(=O)C2(C4=CCC(C14C)C5=COC=C5)C)O)(C)C(=O)OC)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)OC1C(C2C3(C=CC(=O)C(C3=C(C(=O)C2(C4=CCC(C14C)C5=COC=C5)C)O)(C)C(=O)OC)C)OC(=O)C |
| InChI | InChI=1S/C33H38O10/c1-16(2)28(38)43-27-23(42-17(3)34)25-30(4)13-11-21(35)33(7,29(39)40-8)24(30)22(36)26(37)32(25,6)20-10-9-19(31(20,27)5)18-12-14-41-15-18/h10-16,19,23,25,27,36H,9H2,1-8H3 |
| InChI Key | WGOAIFKCEHANND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38O10 |
| Molecular Weight | 594.60 g/mol |
| Exact Mass | 594.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of methyl 11-acetyloxy-17-(furan-3-yl)-6-hydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d092fe00-8644-11ee-8f49-6777cf405ba5.jpg "2D Structure of methyl 11-acetyloxy-17-(furan-3-yl)-6-hydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-3,7-dioxo-11,12,16,17-tetrahydro-9H-cyclopenta[a]phenanthrene-4-carboxylate")
| 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 | 99.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.01% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.69% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.60% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.94% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.84% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.65% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.49% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.95% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.38% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.62% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.33% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.54% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.60% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.46% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.93% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.76% | 90.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.03% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.81% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.18% | 94.33% |
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.
| Trichilia hirta |
| PubChem | 162820287 |
| LOTUS | LTS0212646 |
| wikiData | Q104200201 |