2-[2-Hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate
Internal ID | 66525613-3062-47f5-8959-180d574b46b7 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
IUPAC Name | 2-[2-hydroxy-3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-22-yl]propan-2-yl acetate |
SMILES (Canonical) | CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC(=O)C |
SMILES (Isomeric) | CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC(=O)C |
InChI | InChI=1S/C37H56O10/c1-18-15-21-28(32(5,6)45-19(2)38)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(44-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h10,18,20-22,24-30,39-42H,9,11-17H2,1-8H3 |
InChI Key | OZEXWSOYHYUSFA-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H56O10 |
Molecular Weight | 660.80 g/mol |
Exact Mass | 660.38734798 g/mol |
Topological Polar Surface Area (TPSA) | 144.00 Ų |
XlogP | 3.50 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.32% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.75% | 98.95% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.56% | 96.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.98% | 96.77% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.09% | 97.21% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.76% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.12% | 97.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.30% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.02% | 92.94% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.46% | 91.19% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.31% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.93% | 92.88% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.89% | 93.04% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.12% | 95.71% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.78% | 91.24% |
CHEMBL5028 | O14672 | ADAM10 | 81.58% | 97.50% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.14% | 89.34% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.09% | 99.23% |
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 | 75111212 |
LOTUS | LTS0269188 |
wikiData | Q105203734 |