2-hydroxy-5-((6-hydroxy-4-oxo-4H-pyran-2-yl)methyl)-2-propylchroman-4-one
| Internal ID | 7dc3fa9c-82fd-41d6-854a-6ebf5e474f12 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2-hydroxy-5-[(4-hydroxy-6-oxopyran-2-yl)methyl]-2-propyl-3H-chromen-4-one |
| SMILES (Canonical) | CCCC1(CC(=O)C2=C(C=CC=C2O1)CC3=CC(=CC(=O)O3)O)O |
| SMILES (Isomeric) | CCCC1(CC(=O)C2=C(C=CC=C2O1)CC3=CC(=CC(=O)O3)O)O |
| InChI | InChI=1S/C18H18O6/c1-2-6-18(22)10-14(20)17-11(4-3-5-15(17)24-18)7-13-8-12(19)9-16(21)23-13/h3-5,8-9,19,22H,2,6-7,10H2,1H3 |
| InChI Key | BLNOILRPTLHYRM-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H18O6 |
| Molecular Weight | 330.30 g/mol |
| Exact Mass | 330.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL4288593 |
| 2-hydroxy-5-((6-hydroxy-4-oxo-4H-pyran-2-yl)methyl)-2-propylchroman-4-one |
| 2-hydroxy-5-((6-hydroxy-4-oxo-4h-pyran-2-yl) methyl)-2-propylchroman-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8940 | 89.40% |
| Caco-2 | - | 0.5725 | 57.25% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8662 | 86.62% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5898 | 58.98% |
| P-glycoprotein inhibitior | - | 0.7932 | 79.32% |
| P-glycoprotein substrate | - | 0.6726 | 67.26% |
| CYP3A4 substrate | + | 0.5968 | 59.68% |
| CYP2C9 substrate | + | 0.8398 | 83.98% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.6225 | 62.25% |
| CYP2C9 inhibition | - | 0.8808 | 88.08% |
| CYP2C19 inhibition | - | 0.7700 | 77.00% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.7092 | 70.92% |
| CYP2C8 inhibition | + | 0.6139 | 61.39% |
| CYP inhibitory promiscuity | - | 0.9572 | 95.72% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6099 | 60.99% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9550 | 95.50% |
| Skin irritation | - | 0.7548 | 75.48% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9041 | 90.41% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7853 | 78.53% |
| Acute Oral Toxicity (c) | III | 0.5538 | 55.38% |
| Estrogen receptor binding | + | 0.8491 | 84.91% |
| Androgen receptor binding | + | 0.7584 | 75.84% |
| Thyroid receptor binding | - | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.7898 | 78.98% |
| Aromatase binding | + | 0.7644 | 76.44% |
| PPAR gamma | + | 0.8833 | 88.33% |
| Honey bee toxicity | - | 0.8869 | 88.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 | 99.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.31% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.24% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.73% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.96% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.22% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.96% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.45% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.80% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.48% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.20% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.45% | 97.09% |
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 | 56834258 |
| LOTUS | LTS0139831 |
| wikiData | Q77368870 |