(2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one
| Internal ID | b1494b8a-a4e7-44ad-82fe-914bc3468e7d |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (2R,3R,4Z,7S)-3,7-dihydroxy-2-methyl-2,3,6,7,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O4/c1-7-9(12)4-2-3-8(11)5-6-10(13)14-7/h2,4,7-9,11-12H,3,5-6H2,1H3/b4-2-/t7-,8-,9-/m1/s1 |
| InChI Key | YTPQADMIIIZGDS-UJNGWYBVSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H16O4 |
| Molecular Weight | 200.23 g/mol |
| Exact Mass | 200.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL2251288 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8999 | 89.99% |
| Caco-2 | + | 0.5453 | 54.53% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7704 | 77.04% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.9604 | 96.04% |
| P-glycoprotein inhibitior | - | 0.9769 | 97.69% |
| P-glycoprotein substrate | - | 0.9497 | 94.97% |
| CYP3A4 substrate | - | 0.5337 | 53.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.9149 | 91.49% |
| CYP2C9 inhibition | - | 0.9431 | 94.31% |
| CYP2C19 inhibition | - | 0.8890 | 88.90% |
| CYP2D6 inhibition | - | 0.9575 | 95.75% |
| CYP1A2 inhibition | - | 0.8125 | 81.25% |
| CYP2C8 inhibition | - | 0.9862 | 98.62% |
| CYP inhibitory promiscuity | - | 0.9692 | 96.92% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.5759 | 57.59% |
| Eye corrosion | - | 0.9016 | 90.16% |
| Eye irritation | - | 0.8181 | 81.81% |
| Skin irritation | - | 0.5684 | 56.84% |
| Skin corrosion | - | 0.7673 | 76.73% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5944 | 59.44% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7699 | 76.99% |
| skin sensitisation | - | 0.8005 | 80.05% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5259 | 52.59% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | - | 0.8012 | 80.12% |
| Androgen receptor binding | - | 0.8792 | 87.92% |
| Thyroid receptor binding | - | 0.8219 | 82.19% |
| Glucocorticoid receptor binding | - | 0.5764 | 57.64% |
| Aromatase binding | - | 0.8548 | 85.48% |
| PPAR gamma | - | 0.8287 | 82.87% |
| Honey bee toxicity | - | 0.9340 | 93.40% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4724 | 47.24% |
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 | 90.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.45% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.45% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.24% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.61% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.85% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25156436 |
| LOTUS | LTS0177554 |
| wikiData | Q105361832 |