CID 163062643
| Internal ID | b003a4f1-6b03-40a1-bc0f-bbca27e0e433 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 17-ethyl-8,16-dihydroxy-9-methoxy-4,6-dimethyl-10-methylidene-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O7/c1-6-13-16-9-15(23)12(3)20(27-5)18(25)19-11(2)10-22(4,29-19)8-7-14(17(13)24)21(26)28-16/h11,13,16,18-20,24-25H,3,6-10H2,1-2,4-5H3 |
| InChI Key | DSYNVIWHKLRCQJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O7 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | + | 0.5852 | 58.52% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7886 | 78.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8395 | 83.95% |
| OATP1B3 inhibitior | + | 0.7932 | 79.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5853 | 58.53% |
| P-glycoprotein inhibitior | - | 0.5744 | 57.44% |
| P-glycoprotein substrate | - | 0.5728 | 57.28% |
| CYP3A4 substrate | + | 0.6810 | 68.10% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | + | 0.5583 | 55.83% |
| CYP2C9 inhibition | - | 0.7734 | 77.34% |
| CYP2C19 inhibition | - | 0.7583 | 75.83% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.6665 | 66.65% |
| CYP2C8 inhibition | + | 0.4784 | 47.84% |
| CYP inhibitory promiscuity | - | 0.8541 | 85.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5023 | 50.23% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | + | 0.5243 | 52.43% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6812 | 68.12% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8753 | 87.53% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6748 | 67.48% |
| Acute Oral Toxicity (c) | II | 0.4213 | 42.13% |
| Estrogen receptor binding | + | 0.7000 | 70.00% |
| Androgen receptor binding | + | 0.6272 | 62.72% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | + | 0.6024 | 60.24% |
| PPAR gamma | + | 0.6615 | 66.15% |
| Honey bee toxicity | - | 0.6355 | 63.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 97.90% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.93% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.56% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.18% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.76% | 97.93% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.82% | 92.68% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.49% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.77% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.66% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.52% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.29% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.85% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.52% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.63% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.96% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.12% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163062643 |
| LOTUS | LTS0164844 |
| wikiData | Q103818686 |