4,6,7-trihydroxy-3-(3-oxobutanoyl)-2H-chromene-5-carboxylic acid
| Internal ID | 13b0c6ad-14b2-402c-a67d-88be41eecc23 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | 4,6,7-trihydroxy-3-(3-oxobutanoyl)-2H-chromene-5-carboxylic acid |
| SMILES (Canonical) | CC(=O)CC(=O)C1=C(C2=C(C=C(C(=C2C(=O)O)O)O)OC1)O |
| SMILES (Isomeric) | CC(=O)CC(=O)C1=C(C2=C(C=C(C(=C2C(=O)O)O)O)OC1)O |
| InChI | InChI=1S/C14H12O8/c1-5(15)2-7(16)6-4-22-9-3-8(17)13(19)11(14(20)21)10(9)12(6)18/h3,17-19H,2,4H2,1H3,(H,20,21) |
| InChI Key | JXDSCKQBFBZMKY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H12O8 |
| Molecular Weight | 308.24 g/mol |
| Exact Mass | 308.05321734 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7899 | 78.99% |
| Caco-2 | - | 0.7041 | 70.41% |
| Blood Brain Barrier | - | 0.6572 | 65.72% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6712 | 67.12% |
| OATP2B1 inhibitior | - | 0.5688 | 56.88% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8691 | 86.91% |
| P-glycoprotein inhibitior | - | 0.9476 | 94.76% |
| P-glycoprotein substrate | - | 0.7013 | 70.13% |
| CYP3A4 substrate | - | 0.5808 | 58.08% |
| CYP2C9 substrate | + | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8665 | 86.65% |
| CYP3A4 inhibition | - | 0.8441 | 84.41% |
| CYP2C9 inhibition | - | 0.6666 | 66.66% |
| CYP2C19 inhibition | - | 0.6245 | 62.45% |
| CYP2D6 inhibition | - | 0.8619 | 86.19% |
| CYP1A2 inhibition | - | 0.5786 | 57.86% |
| CYP2C8 inhibition | - | 0.8115 | 81.15% |
| CYP inhibitory promiscuity | - | 0.7474 | 74.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6527 | 65.27% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | + | 0.8499 | 84.99% |
| Skin irritation | - | 0.7488 | 74.88% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5996 | 59.96% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7629 | 76.29% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5316 | 53.16% |
| Acute Oral Toxicity (c) | III | 0.4102 | 41.02% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.6722 | 67.22% |
| Thyroid receptor binding | - | 0.8124 | 81.24% |
| Glucocorticoid receptor binding | + | 0.7665 | 76.65% |
| Aromatase binding | - | 0.6939 | 69.39% |
| PPAR gamma | + | 0.7136 | 71.36% |
| Honey bee toxicity | - | 0.9589 | 95.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 99.00% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.40% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.39% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.61% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.86% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.64% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.66% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.60% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.43% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.78% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.03% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.75% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.11% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14037922 |
| LOTUS | LTS0038499 |
| wikiData | Q105136535 |