6,7-Dihydroxy-3-(hydroxymethyl)-2-(2-hydroxypropyl)-4-oxochromene-5-carboxylic acid
| Internal ID | 726d1ee9-9b02-4635-874f-57c6704eb422 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 6,7-dihydroxy-3-(hydroxymethyl)-2-(2-hydroxypropyl)-4-oxochromene-5-carboxylic acid |
| SMILES (Canonical) | CC(CC1=C(C(=O)C2=C(O1)C=C(C(=C2C(=O)O)O)O)CO)O |
| SMILES (Isomeric) | CC(CC1=C(C(=O)C2=C(O1)C=C(C(=C2C(=O)O)O)O)CO)O |
| InChI | InChI=1S/C14H14O8/c1-5(16)2-8-6(4-15)12(18)10-9(22-8)3-7(17)13(19)11(10)14(20)21/h3,5,15-17,19H,2,4H2,1H3,(H,20,21) |
| InChI Key | RCILMCJAJJRWTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O8 |
| Molecular Weight | 310.26 g/mol |
| Exact Mass | 310.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4586 | 45.86% |
| Caco-2 | - | 0.5739 | 57.39% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5420 | 54.20% |
| OATP2B1 inhibitior | - | 0.5601 | 56.01% |
| OATP1B1 inhibitior | + | 0.8303 | 83.03% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9072 | 90.72% |
| P-glycoprotein inhibitior | - | 0.9252 | 92.52% |
| P-glycoprotein substrate | - | 0.7815 | 78.15% |
| CYP3A4 substrate | - | 0.5539 | 55.39% |
| CYP2C9 substrate | + | 0.6136 | 61.36% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.7867 | 78.67% |
| CYP2C9 inhibition | - | 0.9053 | 90.53% |
| CYP2C19 inhibition | - | 0.9151 | 91.51% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.7972 | 79.72% |
| CYP2C8 inhibition | - | 0.7652 | 76.52% |
| CYP inhibitory promiscuity | - | 0.9401 | 94.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6927 | 69.27% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | + | 0.7205 | 72.05% |
| Skin irritation | - | 0.7988 | 79.88% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.5901 | 59.01% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7226 | 72.26% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.8762 | 87.62% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7822 | 78.22% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | - | 0.6001 | 60.01% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | - | 0.7315 | 73.15% |
| Glucocorticoid receptor binding | + | 0.8477 | 84.77% |
| Aromatase binding | - | 0.7645 | 76.45% |
| PPAR gamma | + | 0.6422 | 64.22% |
| Honey bee toxicity | - | 0.9454 | 94.54% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9459 | 94.59% |
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 | 97.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.61% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.58% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.69% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.44% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 85.60% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.00% | 94.42% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.29% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.75% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.97% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.84% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.68% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814882 |
| LOTUS | LTS0162919 |
| wikiData | Q104196458 |