17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | f59a2bee-4e07-43a5-ad0d-9573cc5ef871 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC(C5=CC(=O)CCC45C)O)C |
| SMILES (Isomeric) | C[C@H](CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC(C5=CC(=O)CCC45C)O)C |
| InChI | InChI=1S/C27H42O3/c1-16(6-9-24-25(2,3)30-24)19-7-8-20-18-15-23(29)22-14-17(28)10-12-27(22,5)21(18)11-13-26(19,20)4/h14,16,18-21,23-24,29H,6-13,15H2,1-5H3/t16-,18?,19?,20?,21?,23?,24?,26?,27?/m1/s1 |
| InChI Key | KCQPCCFLWJWOMT-ZJGSPTTMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/86083000-8691-11ee-8ad0-eb8da6967e91.jpg "2D Structure of 17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-6-hydroxy-10,13-dimethyl-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 | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.5600 | 56.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6736 | 67.36% |
| OATP2B1 inhibitior | - | 0.7290 | 72.90% |
| OATP1B1 inhibitior | + | 0.8739 | 87.39% |
| OATP1B3 inhibitior | + | 0.9810 | 98.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8092 | 80.92% |
| P-glycoprotein inhibitior | - | 0.4906 | 49.06% |
| P-glycoprotein substrate | - | 0.5715 | 57.15% |
| CYP3A4 substrate | + | 0.7548 | 75.48% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.7002 | 70.02% |
| CYP2C9 inhibition | - | 0.7742 | 77.42% |
| CYP2C19 inhibition | - | 0.7725 | 77.25% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.7899 | 78.99% |
| CYP2C8 inhibition | - | 0.6156 | 61.56% |
| CYP inhibitory promiscuity | - | 0.7349 | 73.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6015 | 60.15% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9772 | 97.72% |
| Skin irritation | + | 0.5602 | 56.02% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5981 | 59.81% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5175 | 51.75% |
| skin sensitisation | - | 0.6100 | 61.00% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8562 | 85.62% |
| Acute Oral Toxicity (c) | III | 0.7189 | 71.89% |
| Estrogen receptor binding | + | 0.8708 | 87.08% |
| Androgen receptor binding | + | 0.8352 | 83.52% |
| Thyroid receptor binding | + | 0.7025 | 70.25% |
| Glucocorticoid receptor binding | + | 0.8882 | 88.82% |
| Aromatase binding | + | 0.5796 | 57.96% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.7416 | 74.16% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.58% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.76% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.59% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.27% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.81% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.11% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.49% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.83% | 93.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.18% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.15% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.06% | 99.23% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.95% | 94.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.48% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163195091 |
| LOTUS | LTS0036067 |
| wikiData | Q105138892 |