Steresterone A
| Internal ID | beffcb95-ca7d-48c8-be5d-af788b5031da |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | ethyl (1R,2R,5R,6R,9R,11R,12R,13S)-12-hydroxy-1,5-dimethyl-6-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-14-oxo-10-oxapentacyclo[11.3.1.02,11.05,9.09,11]heptadec-15-ene-16-carboxylate |
| SMILES (Canonical) | CCOC(=O)C1=CC(=O)C2CC1(C3CCC4(C(CCC45C3(C2O)O5)C(C)C6C(O6)C(C)C(C)C)C)C |
| SMILES (Isomeric) | CCOC(=O)C1=CC(=O)[C@H]2C[C@@]1([C@H]3CC[C@@]4([C@H](CC[C@]45[C@@]3([C@@H]2O)O5)[C@H](C)[C@H]6[C@@H](O6)[C@H](C)C(C)C)C)C |
| InChI | InChI=1S/C30H44O6/c1-8-34-26(33)20-13-21(31)18-14-27(20,6)22-10-11-28(7)19(9-12-29(28)30(22,36-29)25(18)32)17(5)24-23(35-24)16(4)15(2)3/h13,15-19,22-25,32H,8-12,14H2,1-7H3/t16-,17+,18-,19-,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1 |
| InChI Key | OWBPJBQKRVNNBP-NHJUSTAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 88.70 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.6610 | 66.10% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8181 | 81.81% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8355 | 83.55% |
| OATP1B3 inhibitior | + | 0.8896 | 88.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5891 | 58.91% |
| BSEP inhibitior | + | 0.8072 | 80.72% |
| P-glycoprotein inhibitior | + | 0.6244 | 62.44% |
| P-glycoprotein substrate | - | 0.6103 | 61.03% |
| CYP3A4 substrate | + | 0.7005 | 70.05% |
| CYP2C9 substrate | - | 0.8128 | 81.28% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.7385 | 73.85% |
| CYP2C9 inhibition | + | 0.5306 | 53.06% |
| CYP2C19 inhibition | - | 0.8039 | 80.39% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.8031 | 80.31% |
| CYP2C8 inhibition | + | 0.5700 | 57.00% |
| CYP inhibitory promiscuity | - | 0.8024 | 80.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6008 | 60.08% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.5465 | 54.65% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5165 | 51.65% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6123 | 61.23% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7567 | 75.67% |
| Acute Oral Toxicity (c) | III | 0.4027 | 40.27% |
| Estrogen receptor binding | + | 0.7170 | 71.70% |
| Androgen receptor binding | + | 0.7673 | 76.73% |
| Thyroid receptor binding | + | 0.5486 | 54.86% |
| Glucocorticoid receptor binding | + | 0.7076 | 70.76% |
| Aromatase binding | + | 0.7229 | 72.29% |
| PPAR gamma | + | 0.6493 | 64.93% |
| Honey bee toxicity | - | 0.8167 | 81.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5488 | 54.88% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 97.52% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.32% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.97% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.70% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.86% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.70% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.93% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.89% | 94.80% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.23% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.66% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.70% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.97% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682482 |
| LOTUS | LTS0210417 |
| wikiData | Q105201878 |