17-Acetyl-15-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
| Internal ID | f9af86ef-4c4e-4248-b4b4-a9add020d333 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | 17-acetyl-15-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13,16,18,29H,7-11H2,1-6H3 |
| InChI Key | JYUYCXZRKLRCGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-Acetyl-15-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione](https://plantaedb.com/storage/docs/compounds/2023/11/eee74500-866b-11ee-9b69-d38e4a09fdcc.jpg "2D Structure of 17-Acetyl-15-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.6469 | 64.69% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8254 | 82.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9191 | 91.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.4756 | 47.56% |
| P-glycoprotein inhibitior | - | 0.6014 | 60.14% |
| P-glycoprotein substrate | - | 0.7119 | 71.19% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.7696 | 76.96% |
| CYP2D6 substrate | - | 0.8443 | 84.43% |
| CYP3A4 inhibition | - | 0.8432 | 84.32% |
| CYP2C9 inhibition | - | 0.8803 | 88.03% |
| CYP2C19 inhibition | - | 0.9478 | 94.78% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.9008 | 90.08% |
| CYP2C8 inhibition | - | 0.6260 | 62.60% |
| CYP inhibitory promiscuity | - | 0.9113 | 91.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6309 | 63.09% |
| Eye corrosion | - | 0.9950 | 99.50% |
| Eye irritation | - | 0.8584 | 85.84% |
| Skin irritation | + | 0.7485 | 74.85% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5360 | 53.60% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5676 | 56.76% |
| skin sensitisation | - | 0.6183 | 61.83% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.4826 | 48.26% |
| Acute Oral Toxicity (c) | III | 0.7613 | 76.13% |
| Estrogen receptor binding | + | 0.6168 | 61.68% |
| Androgen receptor binding | + | 0.6478 | 64.78% |
| Thyroid receptor binding | + | 0.6818 | 68.18% |
| Glucocorticoid receptor binding | + | 0.7742 | 77.42% |
| Aromatase binding | + | 0.5632 | 56.32% |
| PPAR gamma | - | 0.5270 | 52.70% |
| Honey bee toxicity | - | 0.7703 | 77.03% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.84% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.69% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.80% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.24% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.93% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.71% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.52% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.27% | 94.45% |
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 | 163065670 |
| LOTUS | LTS0243242 |
| wikiData | Q104170010 |