Oxirapentyn K
| Internal ID | 78df8646-da06-4417-b949-27cce63b2937 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O7/c1-8(19)22-10-7-18-14(24-17(10,4)5)12(21)11-9(20)6-16(2,3)23-13(11)15(18)25-18/h10,12,14-15,21H,6-7H2,1-5H3/t10-,12-,14+,15+,18-/m1/s1 |
| InChI Key | QTHPDXJRVSEFDY-FYEODOKUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H24O7 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 94.60 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| [(1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.01,3.04,9]pentadec-4(9)-en-14-yl] acetate |
| ((1R,3S,10R,11S,14R)-10-hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo(9.4.0.01,3.04,9)pentadec-4(9)-en-14-yl) acetate |
| (1R,3S,10R,11S,14R)-10-Hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo(9.4.0.0,.0,)pentadec-4(9)-en-14-yl acetic acid |
| (1R,3S,10R,11S,14R)-10-Hydroxy-6,6,13,13-tetramethyl-8-oxo-2,5,12-trioxatetracyclo[9.4.0.0,.0,]pentadec-4(9)-en-14-yl acetic acid |
| RefChem:168949 |
| CHEMBL3289783 |
| CHEBI:203959 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9689 | 96.89% |
| Caco-2 | + | 0.4895 | 48.95% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6973 | 69.73% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.8960 | 89.60% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6886 | 68.86% |
| P-glycoprotein inhibitior | - | 0.5391 | 53.91% |
| P-glycoprotein substrate | - | 0.7986 | 79.86% |
| CYP3A4 substrate | + | 0.6354 | 63.54% |
| CYP2C9 substrate | - | 0.8102 | 81.02% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.6961 | 69.61% |
| CYP2C9 inhibition | - | 0.8588 | 85.88% |
| CYP2C19 inhibition | - | 0.8585 | 85.85% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.8290 | 82.90% |
| CYP2C8 inhibition | - | 0.6910 | 69.10% |
| CYP inhibitory promiscuity | - | 0.9046 | 90.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5062 | 50.62% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8833 | 88.33% |
| Skin irritation | - | 0.5994 | 59.94% |
| Skin corrosion | - | 0.9123 | 91.23% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7209 | 72.09% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7236 | 72.36% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8480 | 84.80% |
| Acute Oral Toxicity (c) | III | 0.4371 | 43.71% |
| Estrogen receptor binding | + | 0.7867 | 78.67% |
| Androgen receptor binding | + | 0.6658 | 66.58% |
| Thyroid receptor binding | + | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | + | 0.6113 | 61.13% |
| Aromatase binding | + | 0.5455 | 54.55% |
| PPAR gamma | + | 0.6521 | 65.21% |
| Honey bee toxicity | - | 0.7156 | 71.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.9675 | 96.75% |
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 | 93.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.37% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.05% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.91% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.57% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.31% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.06% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.07% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.29% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.89% | 94.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.80% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.14% | 99.17% |
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 | 90681916 |
| LOTUS | LTS0260467 |
| wikiData | Q77382351 |