2'-O-methylhypostictic acid
| Internal ID | ec060a1a-c442-4122-a0f3-aea7661d5f8a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 17-hydroxy-5,13-dimethoxy-4,7,12-trimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaene-9,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O8/c1-7-6-10(24-4)8(2)15-11(7)18(21)27-16-9(3)14(25-5)12-13(17(16)26-15)20(23)28-19(12)22/h6,20,23H,1-5H3 |
| InChI Key | IOZPJAPGESJGLC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O8 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | + | 0.7434 | 74.34% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6966 | 69.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | - | 0.3977 | 39.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6523 | 65.23% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8583 | 85.83% |
| CYP3A4 substrate | + | 0.5465 | 54.65% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| 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 | + | 0.4565 | 45.65% |
| CYP inhibitory promiscuity | - | 0.7026 | 70.26% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.4758 | 47.58% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | + | 0.6355 | 63.55% |
| Skin irritation | - | 0.7791 | 77.91% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7055 | 70.55% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7886 | 78.86% |
| Acute Oral Toxicity (c) | II | 0.6980 | 69.80% |
| Estrogen receptor binding | + | 0.7721 | 77.21% |
| Androgen receptor binding | - | 0.5168 | 51.68% |
| Thyroid receptor binding | + | 0.5377 | 53.77% |
| Glucocorticoid receptor binding | + | 0.6639 | 66.39% |
| Aromatase binding | + | 0.5181 | 51.81% |
| PPAR gamma | + | 0.6540 | 65.40% |
| Honey bee toxicity | - | 0.8374 | 83.74% |
| Biodegradation | - | 0.7250 | 72.50% |
| 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 | 95.53% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.65% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.30% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.18% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.73% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.78% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.96% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.64% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.22% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.78% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 56953621 |
| LOTUS | LTS0010264 |
| wikiData | Q75059781 |