3alpha-Hydroxy-7-ene-6,20-dione
| Internal ID | 14546683-2b50-4f87-a22f-63dabdbd834f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | (3R,5S,9R,10R,13S,14R,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h11,13,15-18,23H,4-10H2,1-3H3/t13-,15-,16+,17+,18-,20-,21-/m1/s1 |
| InChI Key | ITQQYFJOUPZZSQ-RNXNTLDPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6836 | 68.36% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8252 | 82.52% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.7774 | 77.74% |
| OATP1B3 inhibitior | + | 0.9765 | 97.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6886 | 68.86% |
| P-glycoprotein inhibitior | - | 0.7946 | 79.46% |
| P-glycoprotein substrate | - | 0.7047 | 70.47% |
| CYP3A4 substrate | + | 0.6535 | 65.35% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8224 | 82.24% |
| CYP2C9 inhibition | - | 0.9184 | 91.84% |
| CYP2C19 inhibition | - | 0.9371 | 93.71% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | - | 0.9711 | 97.11% |
| CYP2C8 inhibition | - | 0.8870 | 88.70% |
| CYP inhibitory promiscuity | - | 0.9409 | 94.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Warning | 0.4711 | 47.11% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9569 | 95.69% |
| Skin irritation | + | 0.6810 | 68.10% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5475 | 54.75% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6574 | 65.74% |
| skin sensitisation | - | 0.5979 | 59.79% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5740 | 57.40% |
| Acute Oral Toxicity (c) | III | 0.4936 | 49.36% |
| Estrogen receptor binding | + | 0.8408 | 84.08% |
| Androgen receptor binding | - | 0.5260 | 52.60% |
| Thyroid receptor binding | + | 0.7422 | 74.22% |
| Glucocorticoid receptor binding | + | 0.7990 | 79.90% |
| Aromatase binding | - | 0.6261 | 62.61% |
| PPAR gamma | - | 0.6535 | 65.35% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 93.95% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.76% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.18% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.53% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.20% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.05% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.29% | 93.03% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.20% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.81% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.54% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.18% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139591693 |
| LOTUS | LTS0160409 |
| wikiData | Q105120228 |