1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
| Internal ID | 872977d5-8d3e-4700-8f27-70425fcdb7bd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | 1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone |
| 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/h14-15,17-18,23H,4-12H2,1-3H3 |
| InChI Key | KOMQIFOLNCGLSW-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 | 3.50 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/01a10bf0-7ef2-11ee-adc6-9731e8bb054d.jpg "2D Structure of 1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7898 | 78.98% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7029 | 70.29% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.7653 | 76.53% |
| OATP1B3 inhibitior | + | 0.9779 | 97.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9143 | 91.43% |
| P-glycoprotein inhibitior | - | 0.7635 | 76.35% |
| P-glycoprotein substrate | - | 0.7590 | 75.90% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.8713 | 87.13% |
| CYP2C9 inhibition | - | 0.8844 | 88.44% |
| CYP2C19 inhibition | - | 0.6629 | 66.29% |
| CYP2D6 inhibition | - | 0.9510 | 95.10% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | - | 0.7732 | 77.32% |
| CYP inhibitory promiscuity | - | 0.8711 | 87.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Warning | 0.4727 | 47.27% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.8263 | 82.63% |
| Skin irritation | + | 0.7121 | 71.21% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6332 | 63.32% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5520 | 55.20% |
| skin sensitisation | - | 0.5711 | 57.11% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5744 | 57.44% |
| Acute Oral Toxicity (c) | III | 0.8143 | 81.43% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | + | 0.6351 | 63.51% |
| Thyroid receptor binding | + | 0.7599 | 75.99% |
| Glucocorticoid receptor binding | + | 0.8793 | 87.93% |
| Aromatase binding | + | 0.5846 | 58.46% |
| PPAR gamma | - | 0.6288 | 62.88% |
| Honey bee toxicity | - | 0.8207 | 82.07% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 93.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.41% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.70% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.67% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.12% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.97% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.66% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.27% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.22% | 93.04% |
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 | 78163653 |
| LOTUS | LTS0257830 |
| wikiData | Q104170469 |