Tolypocladenol A2
| Internal ID | 2f3c7868-f288-4ff3-845f-3f57fca14cd9 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (5Z)-3-[(Z,2S,4S)-2,4-dimethyloct-6-enoyl]-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]pyrrol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25NO4/c1-4-5-6-13(2)11-14(3)19(24)18-20(25)17(22-21(18)26)12-15-7-9-16(23)10-8-15/h4-5,7-10,12-14,23,25H,6,11H2,1-3H3,(H,22,26)/b5-4-,17-12-/t13-,14-/m0/s1 |
| InChI Key | RDWZVKSKGCILFF-YNDCVUDPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H25NO4 |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL3608611 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9520 | 95.20% |
| Caco-2 | - | 0.5254 | 52.54% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4948 | 49.48% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.7631 | 76.31% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7193 | 71.93% |
| P-glycoprotein inhibitior | - | 0.6029 | 60.29% |
| P-glycoprotein substrate | - | 0.5987 | 59.87% |
| CYP3A4 substrate | + | 0.5332 | 53.32% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.7083 | 70.83% |
| CYP2C9 inhibition | - | 0.6721 | 67.21% |
| CYP2C19 inhibition | - | 0.7128 | 71.28% |
| CYP2D6 inhibition | - | 0.8482 | 84.82% |
| CYP1A2 inhibition | - | 0.6323 | 63.23% |
| CYP2C8 inhibition | - | 0.7240 | 72.40% |
| CYP inhibitory promiscuity | - | 0.5843 | 58.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8334 | 83.34% |
| Carcinogenicity (trinary) | Non-required | 0.5716 | 57.16% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9731 | 97.31% |
| Skin irritation | - | 0.7829 | 78.29% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8479 | 84.79% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5325 | 53.25% |
| skin sensitisation | - | 0.8116 | 81.16% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7475 | 74.75% |
| Acute Oral Toxicity (c) | III | 0.5629 | 56.29% |
| Estrogen receptor binding | + | 0.5837 | 58.37% |
| Androgen receptor binding | + | 0.8620 | 86.20% |
| Thyroid receptor binding | + | 0.5279 | 52.79% |
| Glucocorticoid receptor binding | + | 0.7700 | 77.00% |
| Aromatase binding | + | 0.6966 | 69.66% |
| PPAR gamma | + | 0.7427 | 74.27% |
| Honey bee toxicity | - | 0.8899 | 88.99% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9311 | 93.11% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.49% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.85% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.64% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.68% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.21% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.43% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.38% | 83.10% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.64% | 98.35% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.09% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.99% | 85.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.97% | 97.28% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.38% | 83.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.12% | 98.59% |
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 | 122187014 |
| LOTUS | LTS0213614 |
| wikiData | Q105234520 |