Pregna-4,20-dien-3-one
| Internal ID | 80f0e961-d8f4-4d18-a604-e3d917e08b81 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,13-14,17-19H,1,5-12H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1 |
| InChI Key | CSFSHOOQUIPHRO-NWSAAYAGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H30O |
| Molecular Weight | 298.50 g/mol |
| Exact Mass | 298.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| pregna-4,20-diene-3-one |
| SCHEMBL3648448 |
| CSFSHOOQUIPHRO-NWSAAYAGSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8456 | 84.56% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4588 | 45.88% |
| OATP2B1 inhibitior | - | 0.8837 | 88.37% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7661 | 76.61% |
| P-glycoprotein inhibitior | + | 0.6794 | 67.94% |
| P-glycoprotein substrate | - | 0.9266 | 92.66% |
| CYP3A4 substrate | + | 0.7448 | 74.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8292 | 82.92% |
| CYP2C9 inhibition | - | 0.9076 | 90.76% |
| CYP2C19 inhibition | - | 0.6634 | 66.34% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.7939 | 79.39% |
| CYP2C8 inhibition | - | 0.9062 | 90.62% |
| CYP inhibitory promiscuity | - | 0.7941 | 79.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Warning | 0.4494 | 44.94% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | + | 0.5600 | 56.00% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4093 | 40.93% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.7758 | 77.58% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7917 | 79.17% |
| Acute Oral Toxicity (c) | III | 0.7482 | 74.82% |
| Estrogen receptor binding | + | 0.9318 | 93.18% |
| Androgen receptor binding | + | 0.8605 | 86.05% |
| Thyroid receptor binding | + | 0.7985 | 79.85% |
| Glucocorticoid receptor binding | + | 0.9342 | 93.42% |
| Aromatase binding | + | 0.7915 | 79.15% |
| PPAR gamma | - | 0.6152 | 61.52% |
| Honey bee toxicity | - | 0.6952 | 69.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 97.12% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 96.04% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.05% | 93.40% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.95% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.82% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.75% | 97.05% |
| CHEMBL240 | Q12809 | HERG | 88.30% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.74% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.28% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.20% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.93% | 97.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.89% | 80.96% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 81.64% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15429659 |
| LOTUS | LTS0015628 |
| wikiData | Q104969209 |