5alpha-Androstane-3,7,17-trione
| Internal ID | 5647c1cb-5254-4313-b52d-fd0fe5248fec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione |
| SMILES (Canonical) | CC12CCC(=O)CC1CC(=O)C3C2CCC4(C3CCC4=O)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C[C@@H]1CC(=O)[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C |
| InChI | InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13+,14+,17+,18+,19+/m1/s1 |
| InChI Key | FJZKBPUBWKYMHG-ZBKHRRJXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O3 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Androstane-3,7,17-trione, (5.alpha.)- |
| Androstane-3,7,17-trione |
| 5alpha-Androstane-3,7,17-trione |
| Androstane-3,7,17-trione # |
| NIOSH/BV8045200 |
| FJZKBPUBWKYMHG-ZBKHRRJXSA-N |
| 4147-15-3 |
| BV80452000 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7601 | 76.01% |
| Blood Brain Barrier | + | 0.7330 | 73.30% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7513 | 75.13% |
| OATP2B1 inhibitior | - | 0.8666 | 86.66% |
| OATP1B1 inhibitior | + | 0.9583 | 95.83% |
| OATP1B3 inhibitior | + | 0.9890 | 98.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6205 | 62.05% |
| P-glycoprotein inhibitior | + | 0.7081 | 70.81% |
| P-glycoprotein substrate | - | 0.8499 | 84.99% |
| CYP3A4 substrate | + | 0.5917 | 59.17% |
| CYP2C9 substrate | - | 0.7483 | 74.83% |
| CYP2D6 substrate | - | 0.7683 | 76.83% |
| CYP3A4 inhibition | - | 0.8905 | 89.05% |
| CYP2C9 inhibition | - | 0.9005 | 90.05% |
| CYP2C19 inhibition | - | 0.9650 | 96.50% |
| CYP2D6 inhibition | - | 0.9662 | 96.62% |
| CYP1A2 inhibition | - | 0.9398 | 93.98% |
| CYP2C8 inhibition | - | 0.7337 | 73.37% |
| CYP inhibitory promiscuity | - | 0.9612 | 96.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5697 | 56.97% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.8313 | 83.13% |
| Skin irritation | + | 0.5865 | 58.65% |
| Skin corrosion | - | 0.8323 | 83.23% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7057 | 70.57% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7256 | 72.56% |
| skin sensitisation | - | 0.5421 | 54.21% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6481 | 64.81% |
| Acute Oral Toxicity (c) | III | 0.6981 | 69.81% |
| Estrogen receptor binding | + | 0.8335 | 83.35% |
| Androgen receptor binding | + | 0.7716 | 77.16% |
| Thyroid receptor binding | + | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.8777 | 87.77% |
| Aromatase binding | + | 0.6798 | 67.98% |
| PPAR gamma | - | 0.5326 | 53.26% |
| Honey bee toxicity | - | 0.8735 | 87.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 94.21% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.49% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.56% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.67% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.90% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.46% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.03% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.81% | 98.95% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.65% | 91.76% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.45% | 97.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.80% | 96.77% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.71% | 95.38% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.69% | 95.51% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.05% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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