8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-2h-1-benzopyran-2-one
| Internal ID | 7632640a-035f-45b3-8ca4-683ba72d38f0 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins |
| IUPAC Name | 8-hydroxy-3-(2-hydroxypropyl)-6-methoxychromen-2-one |
| SMILES (Canonical) | CC(CC1=CC2=CC(=CC(=C2OC1=O)O)OC)O |
| SMILES (Isomeric) | CC(CC1=CC2=CC(=CC(=C2OC1=O)O)OC)O |
| InChI | InChI=1S/C13H14O5/c1-7(14)3-9-4-8-5-10(17-2)6-11(15)12(8)18-13(9)16/h4-7,14-15H,3H2,1-2H3 |
| InChI Key | YQILNNCHDIUIAD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| NCGC00381450-01!8-hydroxy-3-(2-hydroxypropyl)-6-methoxychromen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9421 | 94.21% |
| Caco-2 | + | 0.5786 | 57.86% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6281 | 62.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.8431 | 84.31% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7293 | 72.93% |
| P-glycoprotein inhibitior | - | 0.9101 | 91.01% |
| P-glycoprotein substrate | - | 0.9220 | 92.20% |
| CYP3A4 substrate | - | 0.5646 | 56.46% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.7735 | 77.35% |
| CYP3A4 inhibition | - | 0.8793 | 87.93% |
| CYP2C9 inhibition | - | 0.8957 | 89.57% |
| CYP2C19 inhibition | - | 0.8377 | 83.77% |
| CYP2D6 inhibition | - | 0.7120 | 71.20% |
| CYP1A2 inhibition | + | 0.5086 | 50.86% |
| CYP2C8 inhibition | - | 0.8288 | 82.88% |
| CYP inhibitory promiscuity | - | 0.7805 | 78.05% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6319 | 63.19% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.5345 | 53.45% |
| Skin irritation | - | 0.7640 | 76.40% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7213 | 72.13% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5592 | 55.92% |
| skin sensitisation | - | 0.8963 | 89.63% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5894 | 58.94% |
| Acute Oral Toxicity (c) | III | 0.5420 | 54.20% |
| Estrogen receptor binding | - | 0.4812 | 48.12% |
| Androgen receptor binding | + | 0.5712 | 57.12% |
| Thyroid receptor binding | - | 0.5149 | 51.49% |
| Glucocorticoid receptor binding | - | 0.4752 | 47.52% |
| Aromatase binding | + | 0.5287 | 52.87% |
| PPAR gamma | + | 0.7044 | 70.44% |
| Honey bee toxicity | - | 0.8795 | 87.95% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8876 | 88.76% |
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 | 98.84% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.67% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.55% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.17% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.92% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.50% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.31% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.01% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.88% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.10% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.06% | 93.99% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.65% | 92.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.65% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.11% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.67% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.24% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.53% | 99.23% |
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 | 11288144 |
| LOTUS | LTS0185342 |
| wikiData | Q104201971 |