7,12-Dihydroxy-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 | 4be9f7f3-3f67-4fbe-b631-89b2b7a2f394 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 7,12-dihydroxy-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/C23H32O4/c1-12(13(2)24)16-5-6-17-21-18(11-20(27)23(16,17)4)22(3)8-7-15(25)9-14(22)10-19(21)26/h7-9,12,16-21,26-27H,5-6,10-11H2,1-4H3 |
| InChI Key | QZZDIOJZZDJVKI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7,12-Dihydroxy-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/ee1d2040-82ae-11ee-a6b6-5f4b5ba2ab4b.jpg "2D Structure of 7,12-Dihydroxy-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 | + | 0.9931 | 99.31% |
| Caco-2 | - | 0.5281 | 52.81% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8050 | 80.50% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5729 | 57.29% |
| BSEP inhibitior | + | 0.5567 | 55.67% |
| P-glycoprotein inhibitior | - | 0.4625 | 46.25% |
| P-glycoprotein substrate | + | 0.5070 | 50.70% |
| CYP3A4 substrate | + | 0.7098 | 70.98% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8967 | 89.67% |
| CYP2C9 inhibition | - | 0.8875 | 88.75% |
| CYP2C19 inhibition | - | 0.9558 | 95.58% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | - | 0.8125 | 81.25% |
| CYP2C8 inhibition | + | 0.5398 | 53.98% |
| CYP inhibitory promiscuity | - | 0.8835 | 88.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5634 | 56.34% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9805 | 98.05% |
| Skin irritation | + | 0.7121 | 71.21% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.6487 | 64.87% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4211 | 42.11% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5004 | 50.04% |
| skin sensitisation | - | 0.6588 | 65.88% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6814 | 68.14% |
| Acute Oral Toxicity (c) | III | 0.7019 | 70.19% |
| Estrogen receptor binding | + | 0.8120 | 81.20% |
| Androgen receptor binding | + | 0.7902 | 79.02% |
| Thyroid receptor binding | + | 0.7163 | 71.63% |
| Glucocorticoid receptor binding | + | 0.8206 | 82.06% |
| Aromatase binding | + | 0.5647 | 56.47% |
| PPAR gamma | - | 0.5874 | 58.74% |
| Honey bee toxicity | - | 0.8153 | 81.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9669 | 96.69% |
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 | 97.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.96% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.33% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.35% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.97% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.65% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.29% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.02% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.01% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.63% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.44% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.37% | 85.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.60% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76537896 |
| LOTUS | LTS0074726 |
| wikiData | Q104196401 |