[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-oxohept-3-en-2-yl] acetate
Internal ID | 3c0a1a0b-029a-4448-9288-54a57e8a7fa1 |
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-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)O)C)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)O)C)C)C)O)O |
InChI | InChI=1S/C32H46O8/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/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3 |
InChI Key | IXQKXEUSCPEQRD-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H46O8 |
Molecular Weight | 558.70 g/mol |
Exact Mass | 558.31926842 g/mol |
Topological Polar Surface Area (TPSA) | 138.00 Ų |
XlogP | 2.60 |
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 |
---|---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha |
270 nM |
IC50 |
via Super-PRED
|
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein |
316.2 nM |
Potency |
via Super-PRED
|
CHEMBL1293235 | P02545 | Prelamin-A/C |
199.5 nM |
Potency |
via Super-PRED
|
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A |
316.2 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.02% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.15% | 96.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.42% | 97.05% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.38% | 86.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.54% | 91.19% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.76% | 95.56% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.79% | 89.34% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.55% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.47% | 97.25% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.37% | 91.07% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.64% | 82.69% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.16% | 97.21% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.07% | 91.03% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.89% | 99.23% |
CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.77% | 96.39% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.32% | 89.00% |
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.
Begonia heracleifolia |
Begonia nantoensis |
Bryonia cretica |
Cucumis melo |
Cucurbita foetidissima |
Ecballium elaterium |
Ipomopsis aggregata |
Luffa operculata |
Marah fabacea |
Trichosanthes kirilowii |
PubChem | 2885 |
LOTUS | LTS0086953 |
wikiData | Q105122417 |