Streptosetin A
| Internal ID | b88e80af-dd89-492a-966a-eb2be4c15bc4 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones |
| IUPAC Name | 3-[[(1R,2R,4aS,5R,8aR)-2-ethyl-5-hydroxy-1,6-dimethyl-4-oxo-2,3,4a,5,8,8a-hexahydronaphthalen-1-yl]-hydroxymethylidene]pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H25NO5/c1-4-10-7-12(21)14-11(6-5-9(2)16(14)23)19(10,3)17(24)15-13(22)8-20-18(15)25/h5,10-11,14,16,23-24H,4,6-8H2,1-3H3,(H,20,25)/t10-,11-,14-,16+,19-/m1/s1 |
| InChI Key | VHGTVBAZDFWWOL-XHKYUUOZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H25NO5 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| RefChem:932276 |
| CHEBI:215891 |
| 3-[[(1R,2R,4aS,5R,8aR)-2-ethyl-5-hydroxy-1,6-dimethyl-4-oxo-2,3,4a,5,8,8a-hexahydronaphthalen-1-yl]-hydroxymethylidene]pyrrolidine-2,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | + | 0.5128 | 51.28% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5680 | 56.80% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8820 | 88.20% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5581 | 55.81% |
| P-glycoprotein inhibitior | - | 0.8211 | 82.11% |
| P-glycoprotein substrate | - | 0.5946 | 59.46% |
| CYP3A4 substrate | + | 0.5345 | 53.45% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.9133 | 91.33% |
| CYP2C9 inhibition | - | 0.7863 | 78.63% |
| CYP2C19 inhibition | - | 0.7731 | 77.31% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.7539 | 75.39% |
| CYP2C8 inhibition | - | 0.7029 | 70.29% |
| CYP inhibitory promiscuity | + | 0.5252 | 52.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5333 | 53.33% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9401 | 94.01% |
| Skin irritation | - | 0.7390 | 73.90% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5236 | 52.36% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6425 | 64.25% |
| skin sensitisation | - | 0.8469 | 84.69% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6170 | 61.70% |
| Acute Oral Toxicity (c) | III | 0.4992 | 49.92% |
| Estrogen receptor binding | - | 0.5079 | 50.79% |
| Androgen receptor binding | - | 0.4845 | 48.45% |
| Thyroid receptor binding | + | 0.5156 | 51.56% |
| Glucocorticoid receptor binding | + | 0.6851 | 68.51% |
| Aromatase binding | + | 0.5457 | 54.57% |
| PPAR gamma | + | 0.6616 | 66.16% |
| Honey bee toxicity | - | 0.8801 | 88.01% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7234 | 72.34% |
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 | 99.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.05% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.44% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.65% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.64% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.42% | 94.75% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 84.62% | 88.84% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.97% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.55% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.21% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.67% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102313697 |
| LOTUS | LTS0082348 |
| wikiData | Q77563519 |