Stigmast-24(28)-en-3-one, (5alpha)-
| Internal ID | 8a3d1ce6-3ee8-4870-b8de-9dd21df1ba9c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-20,22,24-27H,8-18H2,1-6H3/b21-7-/t20-,22+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | ARTLJRSXUMKHFS-JKMGWAAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.23 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| ARTLJRSXUMKHFS-JKMGWAAHSA-N |
| DTXSID301299174 |
| (24Z)-Stigmast-24(28)-en-3-one # |
| (5alpha,24Z)-Stigmast-24(28)-en-3-one |
| 126576-88-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5281 | 52.81% |
| OATP2B1 inhibitior | - | 0.7265 | 72.65% |
| OATP1B1 inhibitior | + | 0.7468 | 74.68% |
| OATP1B3 inhibitior | + | 0.9046 | 90.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8733 | 87.33% |
| P-glycoprotein inhibitior | + | 0.7172 | 71.72% |
| P-glycoprotein substrate | - | 0.6275 | 62.75% |
| CYP3A4 substrate | + | 0.7023 | 70.23% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8701 | 87.01% |
| CYP2C9 inhibition | - | 0.8907 | 89.07% |
| CYP2C19 inhibition | - | 0.7274 | 72.74% |
| CYP2D6 inhibition | - | 0.9651 | 96.51% |
| CYP1A2 inhibition | - | 0.8810 | 88.10% |
| CYP2C8 inhibition | - | 0.7983 | 79.83% |
| CYP inhibitory promiscuity | - | 0.6095 | 60.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5284 | 52.84% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | + | 0.6180 | 61.80% |
| Skin corrosion | - | 0.9729 | 97.29% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6018 | 60.18% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5815 | 58.15% |
| skin sensitisation | + | 0.8634 | 86.34% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8880 | 88.80% |
| Acute Oral Toxicity (c) | III | 0.7193 | 71.93% |
| Estrogen receptor binding | + | 0.8440 | 84.40% |
| Androgen receptor binding | + | 0.7143 | 71.43% |
| Thyroid receptor binding | + | 0.6528 | 65.28% |
| Glucocorticoid receptor binding | + | 0.8710 | 87.10% |
| Aromatase binding | + | 0.5689 | 56.89% |
| PPAR gamma | + | 0.6943 | 69.43% |
| Honey bee toxicity | - | 0.7251 | 72.51% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.35% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.44% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.27% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.51% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.56% | 96.43% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.54% | 97.93% |
| CHEMBL240 | Q12809 | HERG | 87.06% | 89.76% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.50% | 82.69% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.09% | 85.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.82% | 89.05% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.94% | 98.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.91% | 98.10% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.04% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14583348 |
| LOTUS | LTS0221558 |
| wikiData | Q104917564 |