Sterenin G
| Internal ID | f0642bde-6742-49c0-9108-7812a5fbefcc |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [4-formyl-3-hydroxy-5-methyl-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)C)C=O)O)CC=C(C)C)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2)C)C=O)O)CC=C(C)C)O)O |
| InChI | InChI=1S/C21H22O6/c1-11(2)5-6-15-18(8-12(3)16(10-22)20(15)25)27-21(26)19-13(4)7-14(23)9-17(19)24/h5,7-10,23-25H,6H2,1-4H3 |
| InChI Key | XWUARNQMICWXGA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.6171 | 61.71% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8206 | 82.06% |
| OATP2B1 inhibitior | - | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | - | 0.2278 | 22.78% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6013 | 60.13% |
| P-glycoprotein inhibitior | - | 0.6118 | 61.18% |
| P-glycoprotein substrate | - | 0.7705 | 77.05% |
| CYP3A4 substrate | + | 0.5526 | 55.26% |
| CYP2C9 substrate | + | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8544 | 85.44% |
| CYP3A4 inhibition | - | 0.8147 | 81.47% |
| CYP2C9 inhibition | + | 0.8311 | 83.11% |
| CYP2C19 inhibition | + | 0.8031 | 80.31% |
| CYP2D6 inhibition | - | 0.7400 | 74.00% |
| CYP1A2 inhibition | + | 0.7296 | 72.96% |
| CYP2C8 inhibition | + | 0.6219 | 62.19% |
| CYP inhibitory promiscuity | + | 0.7319 | 73.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7653 | 76.53% |
| Carcinogenicity (trinary) | Non-required | 0.7232 | 72.32% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | + | 0.5868 | 58.68% |
| Skin irritation | - | 0.8190 | 81.90% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4332 | 43.32% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6180 | 61.80% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6823 | 68.23% |
| Acute Oral Toxicity (c) | III | 0.6225 | 62.25% |
| Estrogen receptor binding | + | 0.9327 | 93.27% |
| Androgen receptor binding | + | 0.6785 | 67.85% |
| Thyroid receptor binding | + | 0.5454 | 54.54% |
| Glucocorticoid receptor binding | + | 0.7321 | 73.21% |
| Aromatase binding | + | 0.5976 | 59.76% |
| PPAR gamma | + | 0.7837 | 78.37% |
| Honey bee toxicity | - | 0.7681 | 76.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 95.36% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.76% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.19% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.52% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.05% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.12% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.33% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.53% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.42% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.26% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.90% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.72% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.06% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.98% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.92% | 91.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.71% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.45% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 77461065 |
| LOTUS | LTS0200846 |
| wikiData | Q75057005 |