7,8-Dihydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one
| Internal ID | 323cb8be-08de-41a5-bbb1-eaf141dc6514 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 7,8-dihydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O5/c1-6-3-10(16)12(17)13-11(6)9(15)5-8(18-13)4-7(2)14/h3,5,7,14,16-17H,4H2,1-2H3 |
| InChI Key | WTBXKSIEZUHVJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9464 | 94.64% |
| Caco-2 | + | 0.6844 | 68.44% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6577 | 65.77% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9779 | 97.79% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | - | 0.9299 | 92.99% |
| P-glycoprotein substrate | - | 0.8927 | 89.27% |
| CYP3A4 substrate | - | 0.5944 | 59.44% |
| CYP2C9 substrate | - | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.8029 | 80.29% |
| CYP2C9 inhibition | - | 0.9014 | 90.14% |
| CYP2C19 inhibition | - | 0.8802 | 88.02% |
| CYP2D6 inhibition | - | 0.7905 | 79.05% |
| CYP1A2 inhibition | + | 0.8074 | 80.74% |
| CYP2C8 inhibition | - | 0.8774 | 87.74% |
| CYP inhibitory promiscuity | - | 0.8615 | 86.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6376 | 63.76% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 0.7278 | 72.78% |
| Skin irritation | - | 0.6984 | 69.84% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.5564 | 55.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7510 | 75.10% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7575 | 75.75% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8971 | 89.71% |
| Acute Oral Toxicity (c) | III | 0.4915 | 49.15% |
| Estrogen receptor binding | - | 0.4886 | 48.86% |
| Androgen receptor binding | + | 0.6481 | 64.81% |
| Thyroid receptor binding | - | 0.5997 | 59.97% |
| Glucocorticoid receptor binding | + | 0.7946 | 79.46% |
| Aromatase binding | + | 0.5266 | 52.66% |
| PPAR gamma | + | 0.5271 | 52.71% |
| Honey bee toxicity | - | 0.9527 | 95.27% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9032 | 90.32% |
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 | 97.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.08% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.26% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.20% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.11% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.94% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.71% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.97% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.93% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.49% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 86.33% |
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| PubChem | 162814555 |
| LOTUS | LTS0274003 |
| wikiData | Q104200608 |