12beta-hydroxy-24-norcholesta-1,4,22E-trien-3-one
| Internal ID | abd78f90-a0d2-4dac-b9d2-6e4d823a9e4d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (8R,9S,10R,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)23(20)15-24(28)26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3/b7-6+/t17-,20+,21-,22+,23+,24-,25+,26-/m1/s1 |
| InChI Key | XMEFQALTQIECQX-YIEBSULKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H38O2 |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:187101 |
| LMST01010311 |
| (8R,9S,10R,12R,13R,14S,17R)-12-hydroxy-10,13-dimethyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-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 | + | 0.5166 | 51.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7289 | 72.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8838 | 88.38% |
| OATP1B3 inhibitior | + | 0.9774 | 97.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9054 | 90.54% |
| P-glycoprotein inhibitior | - | 0.4536 | 45.36% |
| P-glycoprotein substrate | - | 0.6482 | 64.82% |
| CYP3A4 substrate | + | 0.7022 | 70.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.9370 | 93.70% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.6940 | 69.40% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | - | 0.5959 | 59.59% |
| CYP inhibitory promiscuity | - | 0.8068 | 80.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5291 | 52.91% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9821 | 98.21% |
| Skin irritation | + | 0.7019 | 70.19% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | - | 0.6490 | 64.90% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5552 | 55.52% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8867 | 88.67% |
| Acute Oral Toxicity (c) | III | 0.8533 | 85.33% |
| Estrogen receptor binding | + | 0.9000 | 90.00% |
| Androgen receptor binding | + | 0.8146 | 81.46% |
| Thyroid receptor binding | + | 0.7612 | 76.12% |
| Glucocorticoid receptor binding | + | 0.8002 | 80.02% |
| Aromatase binding | + | 0.5524 | 55.24% |
| PPAR gamma | + | 0.5404 | 54.04% |
| Honey bee toxicity | - | 0.7782 | 77.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9719 | 97.19% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.42% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.14% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.18% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.90% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.21% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.14% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.87% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.89% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.54% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.52% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.92% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.77% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.56% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.64% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52931328 |
| LOTUS | LTS0253731 |
| wikiData | Q105330673 |