RP-1551-3
| Internal ID | 724d3d37-a054-49af-a79a-efb3e0f795af |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aS,9S,9aS)-9-[(E)-but-2-enoyl]-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27ClO5/c1-6-8-19(27)20-21-18-13-30-16(10-9-15(4)11-14(3)7-2)12-17(18)22(26)23(28)25(21,5)31-24(20)29/h6,8-14,20-21H,7H2,1-5H3/b8-6+,10-9+,15-11+/t14?,20-,21-,25+/m1/s1 |
| InChI Key | CSVQAYRULZSEOH-DPTBCMQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27ClO5 |
| Molecular Weight | 442.90 g/mol |
| Exact Mass | 442.1547017 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.5262 | 52.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5294 | 52.94% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.7823 | 78.23% |
| OATP1B3 inhibitior | + | 0.9107 | 91.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9814 | 98.14% |
| P-glycoprotein inhibitior | + | 0.7256 | 72.56% |
| P-glycoprotein substrate | - | 0.5900 | 59.00% |
| CYP3A4 substrate | + | 0.6824 | 68.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8922 | 89.22% |
| CYP3A4 inhibition | - | 0.6565 | 65.65% |
| CYP2C9 inhibition | - | 0.6824 | 68.24% |
| CYP2C19 inhibition | - | 0.7029 | 70.29% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.7407 | 74.07% |
| CYP2C8 inhibition | + | 0.6044 | 60.44% |
| CYP inhibitory promiscuity | + | 0.5486 | 54.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8819 | 88.19% |
| Carcinogenicity (trinary) | Danger | 0.6431 | 64.31% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.9721 | 97.21% |
| Skin irritation | - | 0.5932 | 59.32% |
| Skin corrosion | - | 0.8650 | 86.50% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8900 | 89.00% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5208 | 52.08% |
| skin sensitisation | - | 0.7241 | 72.41% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7571 | 75.71% |
| Acute Oral Toxicity (c) | III | 0.5558 | 55.58% |
| Estrogen receptor binding | + | 0.7753 | 77.53% |
| Androgen receptor binding | + | 0.7512 | 75.12% |
| Thyroid receptor binding | + | 0.6704 | 67.04% |
| Glucocorticoid receptor binding | + | 0.6875 | 68.75% |
| Aromatase binding | - | 0.5815 | 58.15% |
| PPAR gamma | + | 0.6352 | 63.52% |
| Honey bee toxicity | - | 0.7938 | 79.38% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6252 | 62.52% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.99% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.59% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.53% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.05% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.20% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.59% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.11% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.84% | 90.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.02% | 94.80% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.14% | 85.31% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.06% | 83.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.95% | 98.59% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.59% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.06% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10026389 |
| LOTUS | LTS0181313 |
| wikiData | Q105103205 |