Methylstictic acid
| Internal ID | 81b4456d-14f1-47da-a27a-da1721f7797a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 13-hydroxy-5,17-dimethoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O9/c1-7-5-10(25-3)9(6-21)16-11(7)18(23)28-15-8(2)14(22)12-13(17(15)27-16)20(26-4)29-19(12)24/h5-6,20,22H,1-4H3 |
| InChI Key | HQNHVWVEYNXZBJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16O9 |
| Molecular Weight | 400.30 g/mol |
| Exact Mass | 400.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.7639 | 76.39% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6966 | 69.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7159 | 71.59% |
| OATP1B3 inhibitior | - | 0.3977 | 39.77% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4649 | 46.49% |
| P-glycoprotein inhibitior | + | 0.5978 | 59.78% |
| P-glycoprotein substrate | - | 0.7771 | 77.71% |
| CYP3A4 substrate | + | 0.5707 | 57.07% |
| CYP2C9 substrate | - | 0.5815 | 58.15% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.6465 | 64.65% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.7170 | 71.70% |
| CYP2D6 inhibition | - | 0.8884 | 88.84% |
| CYP1A2 inhibition | - | 0.6005 | 60.05% |
| CYP2C8 inhibition | + | 0.6717 | 67.17% |
| CYP inhibitory promiscuity | - | 0.7026 | 70.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.4758 | 47.58% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | + | 0.5897 | 58.97% |
| Skin irritation | - | 0.7791 | 77.91% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6170 | 61.70% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6175 | 61.75% |
| Acute Oral Toxicity (c) | II | 0.6980 | 69.80% |
| Estrogen receptor binding | + | 0.8389 | 83.89% |
| Androgen receptor binding | + | 0.6284 | 62.84% |
| Thyroid receptor binding | - | 0.5103 | 51.03% |
| Glucocorticoid receptor binding | + | 0.7525 | 75.25% |
| Aromatase binding | - | 0.4938 | 49.38% |
| PPAR gamma | + | 0.7227 | 72.27% |
| Honey bee toxicity | - | 0.8069 | 80.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.44% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.11% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.02% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.59% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.69% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.52% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.79% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.36% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.68% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.47% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584722 |
| LOTUS | LTS0027711 |
| wikiData | Q77374668 |