methyl 2-[(1S,3R,5aS,9R,9aS,9bS,10R,11R,11aS)-10,11-diacetyloxy-1-(furan-3-yl)-3-hydroxy-8,8,9a,11a-tetramethyl-7-oxo-1,2,3,4,5a,6,9,9b,10,11-decahydroindeno[4,5-c]chromen-9-yl]acetate
| Internal ID | 17564c8e-d57f-42e6-be9e-3125c4bc3a9f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > 17-furanylsteroids and derivatives |
| IUPAC Name | methyl 2-[(1S,3R,5aS,9R,9aS,9bS,10R,11R,11aS)-10,11-diacetyloxy-1-(furan-3-yl)-3-hydroxy-8,8,9a,11a-tetramethyl-7-oxo-1,2,3,4,5a,6,9,9b,10,11-decahydroindeno[4,5-c]chromen-9-yl]acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(=C3C(CC(C3(C1OC(=O)C)C)C4=COC=C4)O)COC5C2(C(C(C(=O)C5)(C)C)CC(=O)OC)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H]2C(=C3[C@@H](C[C@H]([C@@]3([C@H]1OC(=O)C)C)C4=COC=C4)O)CO[C@@H]5[C@]2([C@H](C(C(=O)C5)(C)C)CC(=O)OC)C |
| InChI | InChI=1S/C31H40O10/c1-15(32)40-27-26-18(14-39-23-12-22(35)29(3,4)21(31(23,26)6)11-24(36)37-7)25-20(34)10-19(17-8-9-38-13-17)30(25,5)28(27)41-16(2)33/h8-9,13,19-21,23,26-28,34H,10-12,14H2,1-7H3/t19-,20+,21-,23-,26+,27+,28-,30-,31+/m0/s1 |
| InChI Key | GOHBWTWCFSTOJD-AQMYFVRYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O10 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,3R,5aS,9R,9aS,9bS,10R,11R,11aS)-10,11-diacetyloxy-1-(furan-3-yl)-3-hydroxy-8,8,9a,11a-tetramethyl-7-oxo-1,2,3,4,5a,6,9,9b,10,11-decahydroindeno[4,5-c]chromen-9-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d0623200-8846-11ee-9d9c-1d88185b760e.jpg "2D Structure of methyl 2-[(1S,3R,5aS,9R,9aS,9bS,10R,11R,11aS)-10,11-diacetyloxy-1-(furan-3-yl)-3-hydroxy-8,8,9a,11a-tetramethyl-7-oxo-1,2,3,4,5a,6,9,9b,10,11-decahydroindeno[4,5-c]chromen-9-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.81% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.48% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.95% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.67% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.92% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.65% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.02% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.09% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.02% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.95% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.94% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.77% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.77% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.36% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.20% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.14% | 92.97% |
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.
| Turraea pubescens |
| PubChem | 24763697 |
| LOTUS | LTS0066283 |
| wikiData | Q105013912 |