[4,4,10,13,14-pentamethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | dfcb0ee2-d9f7-4a8b-bf49-bab5a2d5246a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [4,4,10,13,14-pentamethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O4/c1-19-9-11-25(36-28(19)34)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(35-21(3)33)15-16-30(26,6)23(24)14-18-31(22,32)7/h19-20,22,25-27H,9-18H2,1-8H3 |
| InChI Key | IPISRXBXIKQSBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [4,4,10,13,14-pentamethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/69152350-87fb-11ee-a574-bf37ac926167.jpg "2D Structure of [4,4,10,13,14-pentamethyl-17-[1-(5-methyl-6-oxooxan-2-yl)ethyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.6617 | 66.17% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8024 | 80.24% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | - | 0.3457 | 34.57% |
| OATP1B3 inhibitior | + | 0.8716 | 87.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7520 | 75.20% |
| P-glycoprotein inhibitior | + | 0.7349 | 73.49% |
| P-glycoprotein substrate | - | 0.6436 | 64.36% |
| CYP3A4 substrate | + | 0.6928 | 69.28% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7038 | 70.38% |
| CYP2C9 inhibition | - | 0.8557 | 85.57% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.8091 | 80.91% |
| CYP2C8 inhibition | + | 0.5160 | 51.60% |
| CYP inhibitory promiscuity | - | 0.8629 | 86.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6698 | 66.98% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8874 | 88.74% |
| Skin irritation | + | 0.5211 | 52.11% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3645 | 36.45% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6773 | 67.73% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6863 | 68.63% |
| Acute Oral Toxicity (c) | III | 0.7013 | 70.13% |
| Estrogen receptor binding | + | 0.7769 | 77.69% |
| Androgen receptor binding | + | 0.7691 | 76.91% |
| Thyroid receptor binding | + | 0.6069 | 60.69% |
| Glucocorticoid receptor binding | + | 0.8400 | 84.00% |
| Aromatase binding | + | 0.7709 | 77.09% |
| PPAR gamma | + | 0.7171 | 71.71% |
| Honey bee toxicity | - | 0.7297 | 72.97% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 94.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.52% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.62% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.16% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.12% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.06% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.62% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.40% | 93.04% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.31% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.25% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.98% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.28% | 92.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.50% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.65% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.64% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.04% | 82.69% |
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.
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| There are no matching plants. |
| PubChem | 162849126 |
| LOTUS | LTS0160976 |
| wikiData | Q104168993 |