Sterostrein U
| Internal ID | 88050ac1-2d80-4f52-931f-1c98a13a9fe1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,4S,5S,6S,8S,11S)-3,3,6,11-tetramethyltricyclo[6.2.1.01,5]undecane-4,11-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-9-7-10-5-6-15(14(10,4)17)8-13(2,3)12(16)11(9)15/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12-,14-,15-/m0/s1 |
| InChI Key | MAGHEBMGJCDFHQ-HRSNZQSQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1S,4S,5S,6S,8S,11S)-3,3,6,11-tetramethyltricyclo[6.2.1.01,5]undecane-4,11-diol |
| (1S,4S,5S,6S,8S,11S)-3,3,6,11-tetramethyltricyclo(6.2.1.01,5)undecane-4,11-diol |
| RefChem:185712 |
| CHEBI:215770 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.5128 | 51.28% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5103 | 51.03% |
| OATP2B1 inhibitior | - | 0.8454 | 84.54% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9487 | 94.87% |
| P-glycoprotein inhibitior | - | 0.9520 | 95.20% |
| P-glycoprotein substrate | - | 0.8317 | 83.17% |
| CYP3A4 substrate | + | 0.5681 | 56.81% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.7341 | 73.41% |
| CYP3A4 inhibition | - | 0.8787 | 87.87% |
| CYP2C9 inhibition | - | 0.7854 | 78.54% |
| CYP2C19 inhibition | - | 0.8637 | 86.37% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | + | 0.5824 | 58.24% |
| CYP2C8 inhibition | - | 0.8802 | 88.02% |
| CYP inhibitory promiscuity | - | 0.8669 | 86.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6511 | 65.11% |
| Eye corrosion | - | 0.9465 | 94.65% |
| Eye irritation | + | 0.6151 | 61.51% |
| Skin irritation | + | 0.5668 | 56.68% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5331 | 53.31% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5344 | 53.44% |
| skin sensitisation | + | 0.5876 | 58.76% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6408 | 64.08% |
| Acute Oral Toxicity (c) | III | 0.7729 | 77.29% |
| Estrogen receptor binding | - | 0.5845 | 58.45% |
| Androgen receptor binding | + | 0.6141 | 61.41% |
| Thyroid receptor binding | - | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | - | 0.6326 | 63.26% |
| Aromatase binding | + | 0.5558 | 55.58% |
| PPAR gamma | - | 0.7664 | 76.64% |
| Honey bee toxicity | - | 0.9158 | 91.58% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 | 91.50% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.13% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.83% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.93% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.98% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.28% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.43% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.35% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684048 |
| LOTUS | LTS0238091 |
| wikiData | Q105160319 |