[2-[[9-(3-Acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl)oxy-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
Internal ID | fe9fd441-18ea-4b42-8ca6-1e30918ff11f |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | [2-[[9-(3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl)oxy-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC3C4(CC(C(C4(CCC35CC56C2C(C(CC6)OC7C(C(C(CO7)O)O)OC(=O)C)(C)C)C)C8(CCC(O8)C(C)(C)O)C)O)C)OC(=O)C)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CC3C4(CC(C(C4(CCC35CC56C2C(C(CC6)OC7C(C(C(CO7)O)O)OC(=O)C)(C)C)C)C8(CCC(O8)C(C)(C)O)C)O)C)OC(=O)C)O)O |
InChI | InChI=1S/C45H72O15/c1-21-30(50)32(52)34(57-23(3)47)38(55-21)58-26-17-27-42(9)18-24(48)35(43(10)13-11-29(60-43)40(6,7)53)41(42,8)15-16-44(27)20-45(44)14-12-28(39(4,5)36(26)45)59-37-33(56-22(2)46)31(51)25(49)19-54-37/h21,24-38,48-53H,11-20H2,1-10H3 |
InChI Key | UAZCIPVWBFFESL-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H72O15 |
Molecular Weight | 853.00 g/mol |
Exact Mass | 852.48712159 g/mol |
Topological Polar Surface Area (TPSA) | 220.00 Ų |
XlogP | 2.90 |
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 | 98.13% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.49% | 97.25% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.41% | 96.77% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.57% | 95.69% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.25% | 89.00% |
CHEMBL204 | P00734 | Thrombin | 92.10% | 96.01% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.63% | 86.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.18% | 91.19% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.18% | 96.95% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.79% | 95.00% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.65% | 95.38% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.56% | 92.94% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.46% | 91.07% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 87.24% | 97.31% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.06% | 85.31% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.91% | 83.57% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.45% | 89.50% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.25% | 92.88% |
CHEMBL2581 | P07339 | Cathepsin D | 82.98% | 98.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.79% | 97.14% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.33% | 97.36% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.75% | 97.21% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.58% | 95.71% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.18% | 95.58% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.05% | 85.30% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.73% | 91.24% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.39% | 100.00% |
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.
Astragalus coluteocarpus |
PubChem | 73816215 |
LOTUS | LTS0082106 |
wikiData | Q105269141 |