Cybisterone
| Internal ID | b607c80d-f9ea-48aa-8dac-1f97b832bbd2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C)O |
| InChI | InChI=1S/C21H30O2/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/h4-5,12-13,16-19,22H,6-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChI Key | IQPNZLYVKOVQGH-RXRZZTMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O2 |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Cybisterone |
| (20S)-20-Hydroxypregna-4,6-dien-3-one |
| (8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Pregna-4,6-dien-3-one, 20.alpha.-hydroxy- |
| Pregna-4,6-dien-3-one, 20-hydroxy-, (20S)- |
| IQPNZLYVKOVQGH-RXRZZTMXSA-N |
| 20.alpha.-Hydroxypregna-4,6-dien-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7628 | 76.28% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7226 | 72.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7154 | 71.54% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7493 | 74.93% |
| P-glycoprotein inhibitior | - | 0.5194 | 51.94% |
| P-glycoprotein substrate | - | 0.8005 | 80.05% |
| CYP3A4 substrate | + | 0.6903 | 69.03% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8094 | 80.94% |
| CYP2C9 inhibition | - | 0.8774 | 87.74% |
| CYP2C19 inhibition | - | 0.6545 | 65.45% |
| CYP2D6 inhibition | - | 0.9540 | 95.40% |
| CYP1A2 inhibition | - | 0.7489 | 74.89% |
| CYP2C8 inhibition | - | 0.8683 | 86.83% |
| CYP inhibitory promiscuity | - | 0.8393 | 83.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Warning | 0.4754 | 47.54% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9943 | 99.43% |
| Skin irritation | + | 0.6785 | 67.85% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.7698 | 76.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6332 | 63.32% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6737 | 67.37% |
| skin sensitisation | - | 0.5450 | 54.50% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9160 | 91.60% |
| Acute Oral Toxicity (c) | III | 0.7929 | 79.29% |
| Estrogen receptor binding | + | 0.8188 | 81.88% |
| Androgen receptor binding | + | 0.8193 | 81.93% |
| Thyroid receptor binding | + | 0.7347 | 73.47% |
| Glucocorticoid receptor binding | + | 0.8465 | 84.65% |
| Aromatase binding | + | 0.5432 | 54.32% |
| PPAR gamma | - | 0.6139 | 61.39% |
| Honey bee toxicity | - | 0.8304 | 83.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.50% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.32% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.75% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.91% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.79% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.88% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.97% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.42% | 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 | 22295897 |
| LOTUS | LTS0055174 |
| wikiData | Q105118514 |