[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
| Internal ID | 55101da6-e668-4891-9f6c-775af2a5a3af |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| SMILES (Canonical) | CC(C)C(=CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C(\C)/C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+/t23-,25-,26+,27+,28+,30-,31+,32-,33+/m1/s1 |
| InChI Key | BBSRNANRWHSVJE-XIUYIDKDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H54O2 |
| Molecular Weight | 482.80 g/mol |
| Exact Mass | 482.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.60 |
| DTXSID301180565 |
| 24278-47-5 |
| 9,19-Cyclolanost-23-en-3-ol, 24-methyl-, 3-acetate, (3beta,23E)- |
![2D Structure of [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6acbf3a0-8593-11ee-aae1-6789ae3ccb2d.jpg "2D Structure of [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 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 | 97.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.53% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.18% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.99% | 97.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.64% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.41% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.40% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.26% | 96.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.88% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.04% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.89% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.03% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.53% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.19% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.86% | 91.07% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.69% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.51% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.24% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.20% | 100.00% |
| PubChem | 59223580 |
| LOTUS | LTS0139288 |
| wikiData | Q104923025 |