3-Hydroxy-2-undeca-1,3,5-trienyl-2,3,4,7,8,9-hexahydrooxecin-10-one
| Internal ID | 7031d6ad-0be6-4ecf-b030-45b3f9febbb2 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | 3-hydroxy-2-undeca-1,3,5-trienyl-2,3,4,7,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-13-16-19-18(21)15-12-10-11-14-17-20(22)23-19/h6-10,12-13,16,18-19,21H,2-5,11,14-15,17H2,1H3 |
| InChI Key | RZTWPOHZVRQFRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.6436 | 64.36% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.5651 | 56.51% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8199 | 81.99% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5137 | 51.37% |
| P-glycoprotein inhibitior | - | 0.5804 | 58.04% |
| P-glycoprotein substrate | - | 0.8061 | 80.61% |
| CYP3A4 substrate | + | 0.5630 | 56.30% |
| CYP2C9 substrate | - | 0.8503 | 85.03% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.8441 | 84.41% |
| CYP2C9 inhibition | - | 0.9534 | 95.34% |
| CYP2C19 inhibition | - | 0.8037 | 80.37% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.7268 | 72.68% |
| CYP2C8 inhibition | - | 0.7922 | 79.22% |
| CYP inhibitory promiscuity | - | 0.9571 | 95.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6949 | 69.49% |
| Eye corrosion | - | 0.9082 | 90.82% |
| Eye irritation | - | 0.8486 | 84.86% |
| Skin irritation | + | 0.6992 | 69.92% |
| Skin corrosion | - | 0.8247 | 82.47% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3856 | 38.56% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6606 | 66.06% |
| Acute Oral Toxicity (c) | III | 0.5334 | 53.34% |
| Estrogen receptor binding | + | 0.7287 | 72.87% |
| Androgen receptor binding | - | 0.6459 | 64.59% |
| Thyroid receptor binding | - | 0.5867 | 58.67% |
| Glucocorticoid receptor binding | - | 0.5209 | 52.09% |
| Aromatase binding | - | 0.5520 | 55.20% |
| PPAR gamma | + | 0.6299 | 62.99% |
| Honey bee toxicity | - | 0.9401 | 94.01% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6653 | 66.53% |
| Fish aquatic toxicity | + | 0.9151 | 91.51% |
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 | 97.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.32% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.52% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.46% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.10% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.79% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.93% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.66% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.85% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.78% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.73% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.68% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73075126 |
| LOTUS | LTS0253819 |
| wikiData | Q105248589 |