17-(1-Hydroxyethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | ee9bedca-2d9e-41de-8278-15b4df6eb28b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 17-(1-hydroxyethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,13-14,16-19,22H,4-7,9,11-12H2,1-3H3 |
| InChI Key | ZDLSXZNQQZXTON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O2 |
| Molecular Weight | 316.50 g/mol |
| Exact Mass | 316.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-(1-Hydroxyethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/63ae0180-87b1-11ee-abc3-81eee34a17c8.jpg "2D Structure of 17-(1-Hydroxyethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7123 | 71.23% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6381 | 63.81% |
| OATP2B1 inhibitior | - | 0.8736 | 87.36% |
| OATP1B1 inhibitior | + | 0.8547 | 85.47% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5067 | 50.67% |
| P-glycoprotein inhibitior | - | 0.4863 | 48.63% |
| P-glycoprotein substrate | - | 0.6830 | 68.30% |
| CYP3A4 substrate | + | 0.7083 | 70.83% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7962 | 79.62% |
| CYP2C9 inhibition | - | 0.8376 | 83.76% |
| CYP2C19 inhibition | - | 0.7789 | 77.89% |
| CYP2D6 inhibition | - | 0.9711 | 97.11% |
| CYP1A2 inhibition | - | 0.5123 | 51.23% |
| CYP2C8 inhibition | - | 0.9101 | 91.01% |
| CYP inhibitory promiscuity | - | 0.9149 | 91.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5208 | 52.08% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9901 | 99.01% |
| Skin irritation | + | 0.7066 | 70.66% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6162 | 61.62% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6141 | 61.41% |
| skin sensitisation | - | 0.5420 | 54.20% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9030 | 90.30% |
| Acute Oral Toxicity (c) | III | 0.7545 | 75.45% |
| Estrogen receptor binding | + | 0.9177 | 91.77% |
| Androgen receptor binding | + | 0.8199 | 81.99% |
| Thyroid receptor binding | + | 0.7854 | 78.54% |
| Glucocorticoid receptor binding | + | 0.9025 | 90.25% |
| Aromatase binding | + | 0.6481 | 64.81% |
| PPAR gamma | - | 0.5251 | 52.51% |
| Honey bee toxicity | - | 0.8454 | 84.54% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 95.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.65% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.67% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.83% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.93% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.26% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.24% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.07% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.83% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.06% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.16% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74000347 |
| LOTUS | LTS0257714 |
| wikiData | Q105372380 |