Cucurbitacin B, dihydro-
Internal ID | 8eb34e44-8f47-43cb-8eff-c85fe9e09a48 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cucurbitacins |
IUPAC Name | [6-(2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate |
SMILES (Canonical) | CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O |
SMILES (Isomeric) | CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O |
InChI | InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3 |
InChI Key | QZJJDOYZVRUEDY-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H48O8 |
Molecular Weight | 560.70 g/mol |
Exact Mass | 560.33491849 g/mol |
Topological Polar Surface Area (TPSA) | 138.00 Ų |
XlogP | 2.70 |
QZJJDOYZVRUEDY-UHFFFAOYSA-N |
Cucurbitacin B, 23,24-dihydro- |
5-(2,16-Dihydroxy-4,4,9,14-tetramethyl-3,11-dioxoestr-5-en-17-yl)-5-hydroxy-1,1-dimethyl-4-oxohexyl acetate # |
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 | 98.10% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.01% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.97% | 97.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.72% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.51% | 94.45% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.52% | 97.25% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.04% | 97.79% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.22% | 82.69% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.24% | 96.95% |
CHEMBL4208 | P20618 | Proteasome component C5 | 85.38% | 90.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.62% | 82.38% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.29% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.84% | 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.
Begonia nantoensis |
Bryonia alba |
Bryonia cretica |
Cucumis melo |
Wilbrandia ebracteata |
PubChem | 588303 |
LOTUS | LTS0077255 |
wikiData | Q105232106 |