8-Hydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
| Internal ID | ddfb403f-536f-48c8-85fc-bc5e88ee79af |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 8-hydroxy-2-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | CC1CCCC=CC(CC(=O)O1)O |
| SMILES (Isomeric) | CC1CCCC=CC(CC(=O)O1)O |
| InChI | InChI=1S/C10H16O3/c1-8-5-3-2-4-6-9(11)7-10(12)13-8/h4,6,8-9,11H,2-3,5,7H2,1H3 |
| InChI Key | QBMOXZAUNMFTMZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O3 |
| Molecular Weight | 184.23 g/mol |
| Exact Mass | 184.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.6628 | 66.28% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4662 | 46.62% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9124 | 91.24% |
| P-glycoprotein inhibitior | - | 0.9755 | 97.55% |
| P-glycoprotein substrate | - | 0.9435 | 94.35% |
| CYP3A4 substrate | - | 0.5824 | 58.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.9373 | 93.73% |
| CYP2C19 inhibition | - | 0.8704 | 87.04% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | - | 0.5477 | 54.77% |
| CYP2C8 inhibition | - | 0.9712 | 97.12% |
| CYP inhibitory promiscuity | - | 0.9792 | 97.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6180 | 61.80% |
| Eye corrosion | - | 0.7460 | 74.60% |
| Eye irritation | + | 0.9005 | 90.05% |
| Skin irritation | + | 0.7558 | 75.58% |
| Skin corrosion | - | 0.6646 | 66.46% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8059 | 80.59% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5666 | 56.66% |
| skin sensitisation | - | 0.6864 | 68.64% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5576 | 55.76% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7198 | 71.98% |
| Acute Oral Toxicity (c) | III | 0.5601 | 56.01% |
| Estrogen receptor binding | - | 0.9352 | 93.52% |
| Androgen receptor binding | - | 0.7545 | 75.45% |
| Thyroid receptor binding | - | 0.7940 | 79.40% |
| Glucocorticoid receptor binding | - | 0.6794 | 67.94% |
| Aromatase binding | - | 0.9317 | 93.17% |
| PPAR gamma | - | 0.7774 | 77.74% |
| Honey bee toxicity | - | 0.9614 | 96.14% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3685 | 36.85% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.21% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.55% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.12% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.59% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.07% | 90.71% |
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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| There are no matching plants. |
| PubChem | 550819 |
| LOTUS | LTS0205243 |
| wikiData | Q105217919 |