8-Hydroxy-2-(4-hydroxypentyl)-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one
| Internal ID | 69ed9d66-5c24-4fd1-a5c8-7263757222ce |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 8-hydroxy-2-(4-hydroxypentyl)-9-methyl-2,3,4,5,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | CC1C(C=CCCCC(OC1=O)CCCC(C)O)O |
| SMILES (Isomeric) | CC1C(C=CCCCC(OC1=O)CCCC(C)O)O |
| InChI | InChI=1S/C15H26O4/c1-11(16)7-6-9-13-8-4-3-5-10-14(17)12(2)15(18)19-13/h5,10-14,16-17H,3-4,6-9H2,1-2H3 |
| InChI Key | YMGQERYDNJZEPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O4 |
| Molecular Weight | 270.36 g/mol |
| Exact Mass | 270.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9557 | 95.57% |
| Caco-2 | + | 0.6427 | 64.27% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6846 | 68.46% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8960 | 89.60% |
| P-glycoprotein inhibitior | - | 0.8972 | 89.72% |
| P-glycoprotein substrate | - | 0.7428 | 74.28% |
| CYP3A4 substrate | + | 0.5349 | 53.49% |
| CYP2C9 substrate | - | 0.8537 | 85.37% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | + | 0.5416 | 54.16% |
| CYP2C9 inhibition | - | 0.9431 | 94.31% |
| CYP2C19 inhibition | - | 0.8452 | 84.52% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.7302 | 73.02% |
| CYP2C8 inhibition | - | 0.9562 | 95.62% |
| CYP inhibitory promiscuity | - | 0.9559 | 95.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.7190 | 71.90% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.8928 | 89.28% |
| Skin irritation | - | 0.5721 | 57.21% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.6983 | 69.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6650 | 66.50% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.7839 | 78.39% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6691 | 66.91% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7174 | 71.74% |
| Acute Oral Toxicity (c) | III | 0.4818 | 48.18% |
| Estrogen receptor binding | - | 0.4759 | 47.59% |
| Androgen receptor binding | - | 0.8489 | 84.89% |
| Thyroid receptor binding | - | 0.4880 | 48.80% |
| Glucocorticoid receptor binding | - | 0.6543 | 65.43% |
| Aromatase binding | - | 0.8322 | 83.22% |
| PPAR gamma | - | 0.6464 | 64.64% |
| Honey bee toxicity | - | 0.9063 | 90.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9503 | 95.03% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.61% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.81% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.76% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.80% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.29% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.17% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.41% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.91% | 94.73% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.49% | 96.37% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.20% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.65% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76005589 |
| LOTUS | LTS0234672 |
| wikiData | Q104201832 |