Tolypocladenol C
| Internal ID | 858ea315-63f4-4207-864c-56e00789dc65 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (3Z)-3-[(E)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27NO4/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/h4-5,7-10,13-14,17,23-24H,6,11-12H2,1-3H3,(H,22,26)/b5-4+,19-18- |
| InChI Key | UWEVFTSLJNMTDZ-BNSIQKBXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H27NO4 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.19400834 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5435 | 54.35% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5451 | 54.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7317 | 73.17% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8487 | 84.87% |
| P-glycoprotein inhibitior | - | 0.5571 | 55.71% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5375 | 53.75% |
| CYP2C9 substrate | - | 0.5915 | 59.15% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.8402 | 84.02% |
| CYP2C9 inhibition | - | 0.7307 | 73.07% |
| CYP2C19 inhibition | - | 0.7411 | 74.11% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | - | 0.7975 | 79.75% |
| CYP2C8 inhibition | + | 0.4687 | 46.87% |
| CYP inhibitory promiscuity | - | 0.6008 | 60.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8823 | 88.23% |
| Carcinogenicity (trinary) | Non-required | 0.5780 | 57.80% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9592 | 95.92% |
| Skin irritation | - | 0.7745 | 77.45% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7026 | 70.26% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8149 | 81.49% |
| Acute Oral Toxicity (c) | III | 0.5333 | 53.33% |
| Estrogen receptor binding | - | 0.5121 | 51.21% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6992 | 69.92% |
| Aromatase binding | - | 0.5081 | 50.81% |
| PPAR gamma | + | 0.6954 | 69.54% |
| Honey bee toxicity | - | 0.8956 | 89.56% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8788 | 87.88% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.99% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.97% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.30% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.68% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.60% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.55% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.68% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.64% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.63% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.79% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.60% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590456 |
| LOTUS | LTS0000065 |
| wikiData | Q105280313 |