[(1S,3R,6S,8R,12S,15R,16R,17R)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
Internal ID | f88069e0-9b21-4162-abd9-77d8b9d4d90e |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
IUPAC Name | [(1S,3R,6S,8R,12S,15R,16R,17R)-15-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate |
SMILES (Canonical) | CC(CC(=O)C1C(O1)(C)C)C2C(=O)CC3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C |
SMILES (Isomeric) | C[C@H](CC(=O)[C@@H]1C(O1)(C)C)[C@H]2C(=O)C[C@@]3([C@@]2([C@@H](C[C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C)C |
InChI | InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26-,27+,28+,29-,30-,31+,34+,35-,36-,37+/m1/s1 |
InChI Key | UDOJTOJMVPPABO-QKBKKBNISA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H54O10 |
Molecular Weight | 658.80 g/mol |
Exact Mass | 658.37169792 g/mol |
Topological Polar Surface Area (TPSA) | 152.00 Ų |
XlogP | 2.50 |
There are no found synonyms. |
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 | 98.78% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.68% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.89% | 96.77% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.32% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.12% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.72% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.73% | 92.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.10% | 96.95% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.08% | 95.71% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.75% | 97.28% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.45% | 97.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.30% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.50% | 94.75% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.48% | 97.79% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.15% | 90.17% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.53% | 82.69% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.62% | 95.17% |
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 | 162968489 |
LOTUS | LTS0093282 |
wikiData | Q105270451 |