5-Hydroxy-3-Hydroxymethyl-2-Methyl-7-Methoxychromone
| Internal ID | a9c37896-9fc4-493f-9f52-a01bb480860c |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 5-hydroxy-3-(hydroxymethyl)-7-methoxy-2-methylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O5/c1-6-8(5-13)12(15)11-9(14)3-7(16-2)4-10(11)17-6/h3-4,13-14H,5H2,1-2H3 |
| InChI Key | VNPAXPBNMQPWKD-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C12H12O5 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 5-hydroxy-3-hydroxymethyl-2-methyl-7-methoxychromone |
| BDBM50208245 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.7323 | 73.23% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7610 | 76.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8554 | 85.54% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6693 | 66.93% |
| P-glycoprotein inhibitior | - | 0.9277 | 92.77% |
| P-glycoprotein substrate | - | 0.9296 | 92.96% |
| CYP3A4 substrate | - | 0.5266 | 52.66% |
| CYP2C9 substrate | - | 0.6228 | 62.28% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.7018 | 70.18% |
| CYP2C9 inhibition | - | 0.5829 | 58.29% |
| CYP2C19 inhibition | + | 0.6882 | 68.82% |
| CYP2D6 inhibition | - | 0.7705 | 77.05% |
| CYP1A2 inhibition | + | 0.8488 | 84.88% |
| CYP2C8 inhibition | - | 0.7012 | 70.12% |
| CYP inhibitory promiscuity | + | 0.6882 | 68.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.7664 | 76.64% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | + | 0.9379 | 93.79% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.9747 | 97.47% |
| Ames mutagenesis | + | 0.5922 | 59.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7990 | 79.90% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.9051 | 90.51% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7264 | 72.64% |
| Acute Oral Toxicity (c) | III | 0.7288 | 72.88% |
| Estrogen receptor binding | + | 0.5328 | 53.28% |
| Androgen receptor binding | + | 0.6964 | 69.64% |
| Thyroid receptor binding | - | 0.6999 | 69.99% |
| Glucocorticoid receptor binding | + | 0.6700 | 67.00% |
| Aromatase binding | + | 0.6777 | 67.77% |
| PPAR gamma | + | 0.7256 | 72.56% |
| Honey bee toxicity | - | 0.9293 | 92.93% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8818 | 88.18% |
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 | 98.00% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.77% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.59% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.78% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.68% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.25% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.62% | 97.36% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.99% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.49% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.86% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 85.77% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.20% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.35% | 93.18% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.13% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15434232 |
| LOTUS | LTS0096081 |
| wikiData | Q105289829 |