9'-Methylprotocetraric acid
| Internal ID | cf7f3903-c6f2-435d-9c8a-58bc623b57d1 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 10-formyl-3,9-dihydroxy-4-(methoxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O9/c1-7-4-11(21)9(5-20)16-12(7)19(25)28-17-10(6-26-3)14(22)13(18(23)24)8(2)15(17)27-16/h4-5,21-22H,6H2,1-3H3,(H,23,24) |
| InChI Key | IJJZZLYYFYYEHT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O9 |
| Molecular Weight | 388.30 g/mol |
| Exact Mass | 388.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 9'-methylprotocetraric acid |
| CHEBI:144178 |
| AKOS040738825 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8853 | 88.53% |
| Caco-2 | + | 0.5869 | 58.69% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5316 | 53.16% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | - | 0.4766 | 47.66% |
| OATP1B3 inhibitior | - | 0.3257 | 32.57% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6617 | 66.17% |
| P-glycoprotein inhibitior | - | 0.6980 | 69.80% |
| P-glycoprotein substrate | - | 0.8601 | 86.01% |
| CYP3A4 substrate | + | 0.5485 | 54.85% |
| CYP2C9 substrate | + | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.8924 | 89.24% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.7237 | 72.37% |
| CYP2C19 inhibition | - | 0.8162 | 81.62% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.8149 | 81.49% |
| CYP2C8 inhibition | + | 0.7579 | 75.79% |
| CYP inhibitory promiscuity | - | 0.8699 | 86.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.6638 | 66.38% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | + | 0.7749 | 77.49% |
| Skin irritation | - | 0.8294 | 82.94% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6020 | 60.20% |
| Micronuclear | + | 0.5974 | 59.74% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8502 | 85.02% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6112 | 61.12% |
| Acute Oral Toxicity (c) | III | 0.5207 | 52.07% |
| Estrogen receptor binding | + | 0.8335 | 83.35% |
| Androgen receptor binding | + | 0.6803 | 68.03% |
| Thyroid receptor binding | - | 0.6586 | 65.86% |
| Glucocorticoid receptor binding | + | 0.5856 | 58.56% |
| Aromatase binding | - | 0.5443 | 54.43% |
| PPAR gamma | + | 0.6498 | 64.98% |
| Honey bee toxicity | - | 0.9022 | 90.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9704 | 97.04% |
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 | 97.67% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.18% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.03% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.26% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.87% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.63% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.26% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.21% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.08% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.29% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.22% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 138756195 |
| LOTUS | LTS0142637 |
| wikiData | Q105113970 |