3-[2-[[15-[4-Acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid
| Internal ID | 106f859b-5bae-49f4-b719-d9822651b331 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 3-[2-[[15-[4-acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid |
| SMILES (Canonical) | CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC(=O)CC(=O)O)C)C)O |
| SMILES (Isomeric) | CC(CC(C1C(O1)(C)C)OC(=O)C)C2C(=O)C(C3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)OC(=O)CC(=O)O)C)C)O |
| InChI | InChI=1S/C40H60O13/c1-19(15-22(50-20(2)41)33-36(5,6)53-33)28-30(47)32(48)38(8)24-10-9-23-35(3,4)25(11-12-39(23)18-40(24,39)14-13-37(28,38)7)51-34-31(29(46)21(42)17-49-34)52-27(45)16-26(43)44/h19,21-25,28-29,31-34,42,46,48H,9-18H2,1-8H3,(H,43,44) |
| InChI Key | PTPHVEAWQXGOCE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H60O13 |
| Molecular Weight | 748.90 g/mol |
| Exact Mass | 748.40339196 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of 3-[2-[[15-[4-Acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/80bfa400-864e-11ee-94d8-314c31ea92c5.jpg "2D Structure of 3-[2-[[15-[4-Acetyloxy-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid")
| 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 | 98.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.62% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.33% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.09% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.03% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.77% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.32% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.09% | 94.45% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.74% | 96.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.37% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.14% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.13% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.35% | 97.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.33% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.86% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.16% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.97% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.75% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.18% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.70% | 89.34% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.47% | 82.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.02% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.57% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.45% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.06% | 91.24% |
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.
| Actaea simplex |
| PubChem | 85262765 |
| LOTUS | LTS0233167 |
| wikiData | Q105214807 |