5-Oxotetrahydro-4h-chromene
| Internal ID | b7c8ee00-a765-47ed-bcde-54966b9ee7d9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 2,3,4,4a,6,7-hexahydrochromen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h5,7H,1-4,6H2 |
| InChI Key | WRQOURXOIYWCFE-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C9H12O2 |
| Molecular Weight | 152.19 g/mol |
| Exact Mass | 152.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL15661377 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5658 | 56.58% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4672 | 46.72% |
| OATP2B1 inhibitior | - | 0.8444 | 84.44% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.9771 | 97.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9192 | 91.92% |
| P-glycoprotein inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein substrate | - | 0.9651 | 96.51% |
| CYP3A4 substrate | - | 0.6327 | 63.27% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.7033 | 70.33% |
| CYP3A4 inhibition | - | 0.8335 | 83.35% |
| CYP2C9 inhibition | - | 0.8648 | 86.48% |
| CYP2C19 inhibition | - | 0.5747 | 57.47% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | + | 0.5685 | 56.85% |
| CYP2C8 inhibition | - | 0.9374 | 93.74% |
| CYP inhibitory promiscuity | - | 0.7093 | 70.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5900 | 59.00% |
| Eye corrosion | - | 0.7017 | 70.17% |
| Eye irritation | + | 0.9786 | 97.86% |
| Skin irritation | - | 0.6705 | 67.05% |
| Skin corrosion | - | 0.9742 | 97.42% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6700 | 67.00% |
| Micronuclear | - | 0.8558 | 85.58% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6901 | 69.01% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5068 | 50.68% |
| Acute Oral Toxicity (c) | III | 0.5763 | 57.63% |
| Estrogen receptor binding | - | 0.9396 | 93.96% |
| Androgen receptor binding | - | 0.5773 | 57.73% |
| Thyroid receptor binding | - | 0.8872 | 88.72% |
| Glucocorticoid receptor binding | - | 0.8283 | 82.83% |
| Aromatase binding | - | 0.8770 | 87.70% |
| PPAR gamma | - | 0.7142 | 71.42% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4199 | 41.99% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.04% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.65% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.71% | 83.82% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.31% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.72% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.25% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.86% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.68% | 86.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.37% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90112429 |
| LOTUS | LTS0085836 |
| wikiData | Q105311518 |