3,4,9-Trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
| Internal ID | 232d5cda-8bc0-4023-aded-eeb5f559e0b2 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | CCCC1C(C(C=CCCC(C(=O)O1)O)O)O |
| SMILES (Isomeric) | CCCC1C(C(C=CCCC(C(=O)O1)O)O)O |
| InChI | InChI=1S/C12H20O5/c1-2-5-10-11(15)8(13)6-3-4-7-9(14)12(16)17-10/h3,6,8-11,13-15H,2,4-5,7H2,1H3 |
| InChI Key | KQJGPGHQDDZVHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H20O5 |
| Molecular Weight | 244.28 g/mol |
| Exact Mass | 244.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one |
| 3,8,9-trihydroxy-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8664 | 86.64% |
| Caco-2 | - | 0.7234 | 72.34% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5946 | 59.46% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9205 | 92.05% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein substrate | - | 0.8455 | 84.55% |
| CYP3A4 substrate | - | 0.5667 | 56.67% |
| CYP2C9 substrate | - | 0.8209 | 82.09% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.8102 | 81.02% |
| CYP2C9 inhibition | - | 0.9364 | 93.64% |
| CYP2C19 inhibition | - | 0.8342 | 83.42% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.8503 | 85.03% |
| CYP2C8 inhibition | - | 0.9464 | 94.64% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9617 | 96.17% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.5582 | 55.82% |
| Skin corrosion | - | 0.7073 | 70.73% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7701 | 77.01% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.7943 | 79.43% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6938 | 69.38% |
| Acute Oral Toxicity (c) | III | 0.5214 | 52.14% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7881 | 78.81% |
| Thyroid receptor binding | - | 0.6598 | 65.98% |
| Glucocorticoid receptor binding | + | 0.7099 | 70.99% |
| Aromatase binding | - | 0.9041 | 90.41% |
| PPAR gamma | - | 0.8010 | 80.10% |
| Honey bee toxicity | - | 0.9403 | 94.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6332 | 63.32% |
| Fish aquatic toxicity | - | 0.3847 | 38.47% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.59% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.81% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.39% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.56% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.61% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.41% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.79% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.19% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.03% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75110872 |
| LOTUS | LTS0054803 |
| wikiData | Q104170517 |