1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 2-methylprop-2-enoate
Internal ID | 3b532a61-9e75-4228-a0ab-5db558bb73d3 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
IUPAC Name | 1-(2,3,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 2-methylprop-2-enoate |
SMILES (Canonical) | CC(C1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)OC(=O)C(=C)C |
SMILES (Isomeric) | CC(C1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)O)C)C)O)OC(=O)C(=C)C |
InChI | InChI=1S/C25H40O5/c1-13(2)23(29)30-14(3)22-20(27)11-18-16-7-6-15-10-19(26)21(28)12-25(15,5)17(16)8-9-24(18,22)4/h14-22,26-28H,1,6-12H2,2-5H3 |
InChI Key | HXGDRGSZLLBDBQ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C25H40O5 |
Molecular Weight | 420.60 g/mol |
Exact Mass | 420.28757437 g/mol |
Topological Polar Surface Area (TPSA) | 87.00 Ų |
XlogP | 4.60 |
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 |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.28% | 96.38% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
CHEMBL204 | P00734 | Thrombin | 90.78% | 96.01% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.06% | 82.69% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.38% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.79% | 100.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.64% | 96.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.61% | 97.25% |
CHEMBL1871 | P10275 | Androgen Receptor | 88.41% | 96.43% |
CHEMBL268 | P43235 | Cathepsin K | 86.54% | 96.85% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.06% | 96.77% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.97% | 89.05% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.32% | 83.82% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.91% | 95.58% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.29% | 90.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.71% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.69% | 100.00% |
CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.59% | 95.69% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.56% | 99.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.25% | 93.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.05% | 99.23% |
CHEMBL237 | P41145 | Kappa opioid receptor | 80.05% | 98.10% |
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.
Melia azedarach |
PubChem | 14214022 |
LOTUS | LTS0200906 |
wikiData | Q105034979 |