[6-hydroxy-6-[16-hydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
Internal ID | 34352f31-2819-41e5-b25a-fd528d96919b |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | [6-hydroxy-6-[16-hydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate |
SMILES (Canonical) | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)CO)C)C)O)O |
SMILES (Isomeric) | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)CO)C)C)O)O |
InChI | InChI=1S/C38H56O14/c1-18(41)52-33(2,3)12-11-25(43)37(8,49)30-21(42)14-35(6)24-10-9-19-20(38(24,17-40)26(44)15-36(30,35)7)13-22(31(48)34(19,4)5)50-32-29(47)28(46)27(45)23(16-39)51-32/h9,11-12,20-24,27-30,32,39-40,42,45-47,49H,10,13-17H2,1-8H3 |
InChI Key | BTKXYYIQKCDSPF-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H56O14 |
Molecular Weight | 736.80 g/mol |
Exact Mass | 736.36700646 g/mol |
Topological Polar Surface Area (TPSA) | 238.00 Ų |
XlogP | 0.40 |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.06% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.43% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.57% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.44% | 87.67% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.40% | 96.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.86% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.89% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.78% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.77% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.69% | 94.73% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.77% | 97.79% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.91% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.82% | 89.00% |
CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.92% | 96.39% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.91% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.44% | 91.07% |
CHEMBL299 | P17252 | Protein kinase C alpha | 80.30% | 98.03% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.03% | 91.24% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.00% | 96.21% |
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.
Cucumis melo |
PubChem | 74932421 |
LOTUS | LTS0178002 |
wikiData | Q104945688 |