10,13-Dimethyl-17-(3-oxobutan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 4b0af00f-f4ea-476b-9fc9-684b1373b954 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(3-oxobutan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O2/c1-14(15(2)24)19-7-8-20-18-6-5-16-13-17(25)9-11-22(16,3)21(18)10-12-23(19,20)4/h13-14,18-21H,5-12H2,1-4H3 |
| InChI Key | MUQIYHIBKQKOOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O2 |
| Molecular Weight | 342.50 g/mol |
| Exact Mass | 342.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(3-oxobutan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/106c6b50-8771-11ee-a227-099179900cbc.jpg "2D Structure of 10,13-Dimethyl-17-(3-oxobutan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7886 | 78.86% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6698 | 66.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9819 | 98.19% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8643 | 86.43% |
| P-glycoprotein inhibitior | + | 0.9114 | 91.14% |
| P-glycoprotein substrate | - | 0.8187 | 81.87% |
| CYP3A4 substrate | + | 0.7500 | 75.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.6514 | 65.14% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.9055 | 90.55% |
| CYP inhibitory promiscuity | - | 0.8203 | 82.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Warning | 0.4528 | 45.28% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9612 | 96.12% |
| Skin irritation | + | 0.6173 | 61.73% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5758 | 57.58% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.9092 | 90.92% |
| skin sensitisation | + | 0.6755 | 67.55% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9004 | 90.04% |
| Acute Oral Toxicity (c) | III | 0.8127 | 81.27% |
| Estrogen receptor binding | + | 0.8993 | 89.93% |
| Androgen receptor binding | + | 0.8947 | 89.47% |
| Thyroid receptor binding | + | 0.8075 | 80.75% |
| Glucocorticoid receptor binding | + | 0.9048 | 90.48% |
| Aromatase binding | + | 0.6914 | 69.14% |
| PPAR gamma | + | 0.5328 | 53.28% |
| Honey bee toxicity | - | 0.8160 | 81.60% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 | 97.47% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.14% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.59% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.83% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.85% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.56% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.55% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.88% | 91.19% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.51% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.83% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.56% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.36% | 90.71% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 82.35% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.99% | 80.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12818308 |
| LOTUS | LTS0186364 |
| wikiData | Q104664607 |