Torrubiellone A
| Internal ID | 8fde4513-0b88-409b-be2e-5669689f13b9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E)-8-(hydroxymethyl)deca-2,4,6-trienoyl]pyridin-2-one |
| SMILES (Canonical) | CCC(CO)C=CC=CC=CC(=O)C1=C(C(=CN(C1=O)O)C2(CCC(CC2)O)O)O |
| SMILES (Isomeric) | CCC(CO)/C=C/C=C/C=C/C(=O)C1=C(C(=CN(C1=O)O)C2(CCC(CC2)O)O)O |
| InChI | InChI=1S/C22H29NO7/c1-2-15(14-24)7-5-3-4-6-8-18(26)19-20(27)17(13-23(30)21(19)28)22(29)11-9-16(25)10-12-22/h3-8,13,15-16,24-25,27,29-30H,2,9-12,14H2,1H3/b4-3+,7-5+,8-6+ |
| InChI Key | WXLPIUFTKBWEGE-OKWWDJPNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H29NO7 |
| Molecular Weight | 419.50 g/mol |
| Exact Mass | 419.19440226 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| Torrubiellone A, (cis)- |
| CHEBI:70286 |
| CHEMBL1651333 |
| Q27138626 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9489 | 94.89% |
| Caco-2 | - | 0.8216 | 82.16% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7767 | 77.67% |
| OATP2B1 inhibitior | - | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.8214 | 82.14% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8614 | 86.14% |
| BSEP inhibitior | + | 0.5565 | 55.65% |
| P-glycoprotein inhibitior | - | 0.6182 | 61.82% |
| P-glycoprotein substrate | - | 0.5248 | 52.48% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 0.8015 | 80.15% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.7354 | 73.54% |
| CYP2C9 inhibition | - | 0.7076 | 70.76% |
| CYP2C19 inhibition | - | 0.7030 | 70.30% |
| CYP2D6 inhibition | - | 0.8531 | 85.31% |
| CYP1A2 inhibition | - | 0.6675 | 66.75% |
| CYP2C8 inhibition | - | 0.7113 | 71.13% |
| CYP inhibitory promiscuity | - | 0.6566 | 65.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5740 | 57.40% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.9660 | 96.60% |
| Skin irritation | - | 0.7739 | 77.39% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4623 | 46.23% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5467 | 54.67% |
| skin sensitisation | - | 0.8274 | 82.74% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9300 | 93.00% |
| Acute Oral Toxicity (c) | III | 0.6058 | 60.58% |
| Estrogen receptor binding | + | 0.7888 | 78.88% |
| Androgen receptor binding | + | 0.6437 | 64.37% |
| Thyroid receptor binding | + | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | + | 0.6706 | 67.06% |
| Aromatase binding | + | 0.7522 | 75.22% |
| PPAR gamma | + | 0.6757 | 67.57% |
| Honey bee toxicity | - | 0.8677 | 86.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8586 | 85.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.99% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.02% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.08% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.68% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.88% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.13% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.81% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.24% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.18% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.53% | 86.33% |
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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| PubChem | 54729460 |
| LOTUS | LTS0147866 |
| wikiData | Q77425304 |