Pregna-1,4,20-trien-3-one
| Internal ID | 6716ceec-6d2d-498b-99bf-8279b3341f59 |
| 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-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2C=C)CCC4=CC(=O)C=CC34C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CCC4=CC(=O)C=C[C@]34C |
| InChI | InChI=1S/C21H28O/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/h4,9,11,13-14,17-19H,1,5-8,10,12H2,2-3H3/t14-,17-,18-,19-,20+,21-/m0/s1 |
| InChI Key | KFTYFBOHSUEIEJ-NWSAAYAGSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C21H28O |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| pregna-1,4,20-triene-3-one |
| 1,4-pregnendiene-3-one |
| SCHEMBL3653534 |
| CHEMBL1689218 |
| CHEBI:70044 |
| KFTYFBOHSUEIEJ-NWSAAYAGSA-N |
| Q27138383 |
| (8S,9S,10R,13R,14S,17R)-10,13- dimethyl-17-vinyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H- cyclopenta[a]phenanthren-3-one |
| (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8098 | 80.98% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4499 | 44.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6912 | 69.12% |
| P-glycoprotein inhibitior | - | 0.5134 | 51.34% |
| P-glycoprotein substrate | - | 0.8975 | 89.75% |
| CYP3A4 substrate | + | 0.7528 | 75.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.8678 | 86.78% |
| CYP2C9 inhibition | - | 0.8423 | 84.23% |
| CYP2C19 inhibition | - | 0.6307 | 63.07% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.7180 | 71.80% |
| CYP2C8 inhibition | - | 0.6361 | 63.61% |
| CYP inhibitory promiscuity | - | 0.6819 | 68.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4305 | 43.05% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9531 | 95.31% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9682 | 96.82% |
| Ames mutagenesis | - | 0.9081 | 90.81% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7013 | 70.13% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5769 | 57.69% |
| skin sensitisation | + | 0.7824 | 78.24% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8234 | 82.34% |
| Acute Oral Toxicity (c) | III | 0.6762 | 67.62% |
| Estrogen receptor binding | + | 0.9333 | 93.33% |
| Androgen receptor binding | + | 0.8762 | 87.62% |
| Thyroid receptor binding | + | 0.6488 | 64.88% |
| Glucocorticoid receptor binding | + | 0.9140 | 91.40% |
| Aromatase binding | + | 0.8634 | 86.34% |
| PPAR gamma | - | 0.6350 | 63.50% |
| Honey bee toxicity | - | 0.7671 | 76.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.59% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 95.33% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.54% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.37% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.28% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.80% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 88.63% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.83% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.03% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.97% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.82% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.95% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.36% | 97.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.66% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.49% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.71% | 90.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.51% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.44% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.39% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13034987 |
| LOTUS | LTS0122937 |
| wikiData | Q27138383 |