12-Hydroxy-10,13-dimethyl-17-(3-oxobutan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | a5fd382d-11bd-4200-87cd-60353d30a61c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 12-hydroxy-10,13-dimethyl-17-(3-oxobutan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O3/c1-13(14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h9-11,13,17-21,26H,5-8,12H2,1-4H3 |
| InChI Key | ADAGZDQSLWVWDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O3 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 12-Hydroxy-10,13-dimethyl-17-(3-oxobutan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1b7b5450-8262-11ee-8742-e9b11a167c6c.jpg "2D Structure of 12-Hydroxy-10,13-dimethyl-17-(3-oxobutan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6191 | 61.91% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8121 | 81.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9798 | 97.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6785 | 67.85% |
| P-glycoprotein inhibitior | + | 0.6335 | 63.35% |
| P-glycoprotein substrate | - | 0.5993 | 59.93% |
| CYP3A4 substrate | + | 0.7173 | 71.73% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8569 | 85.69% |
| CYP2C9 inhibition | - | 0.8778 | 87.78% |
| CYP2C19 inhibition | - | 0.8763 | 87.63% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.8947 | 89.47% |
| CYP2C8 inhibition | - | 0.5716 | 57.16% |
| CYP inhibitory promiscuity | - | 0.9013 | 90.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5154 | 51.54% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9819 | 98.19% |
| Skin irritation | + | 0.7288 | 72.88% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.6818 | 68.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4139 | 41.39% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6324 | 63.24% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8603 | 86.03% |
| Acute Oral Toxicity (c) | III | 0.6922 | 69.22% |
| Estrogen receptor binding | + | 0.8863 | 88.63% |
| Androgen receptor binding | + | 0.8530 | 85.30% |
| Thyroid receptor binding | + | 0.7662 | 76.62% |
| Glucocorticoid receptor binding | + | 0.9085 | 90.85% |
| Aromatase binding | + | 0.6885 | 68.85% |
| PPAR gamma | - | 0.5622 | 56.22% |
| Honey bee toxicity | - | 0.8154 | 81.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 97.08% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.90% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.30% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.99% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.58% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.06% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.59% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.09% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.04% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.00% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.90% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.99% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.48% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74368852 |
| LOTUS | LTS0183866 |
| wikiData | Q103816002 |