[15-[4-(3,3-Dimethyloxiran-2-yl)-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-(3,4,5-trihydroxyoxan-2-yl)oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
Internal ID | b1d238bd-1b49-4a4d-9f73-f16d87f56a3d |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
IUPAC Name | [15-[4-(3,3-dimethyloxiran-2-yl)-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-(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)C(C3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C)O |
SMILES (Isomeric) | CC(CC(=O)C1C(O1)(C)C)C2C(=O)C(C3(C2(C(CC45C3=CCC6C4(C5)CCC(C6(C)C)OC7C(C(C(CO7)O)O)O)OC(=O)C)C)C)O |
InChI | InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3 |
InChI Key | OCINLUMMCFTHHP-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H54O11 |
Molecular Weight | 674.80 g/mol |
Exact Mass | 674.36661253 g/mol |
Topological Polar Surface Area (TPSA) | 172.00 Ų |
XlogP | 2.00 |
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 | 98.59% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.83% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.52% | 97.28% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.93% | 92.62% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.38% | 96.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.80% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.46% | 96.61% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.90% | 95.71% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.82% | 90.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.81% | 97.25% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.49% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.32% | 96.77% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.01% | 94.75% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.53% | 97.21% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.11% | 97.14% |
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 | 85165371 |
LOTUS | LTS0143376 |
wikiData | Q105189398 |