Pinthunamide
| Internal ID | e16aad34-a18b-4b69-874f-de32d329ca17 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (E)-2-methyl-5-[(1S,3R,6S,9R)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]-4-oxopent-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO4/c1-8(12(16)18)5-10(17)7-15-9-3-4-14(2,11(15)6-9)20-13(15)19/h5,9,11H,3-4,6-7H2,1-2H3,(H2,16,18)/b8-5+/t9-,11-,14+,15-/m1/s1 |
| InChI Key | TYVDSDRHCMXTGB-WJOZCOJASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NO4 |
| Molecular Weight | 277.31 g/mol |
| Exact Mass | 277.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 86.50 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEBI:221615 |
| (E)-2-methyl-5-[(1S,3R,6S,9R)-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]-4-oxopent-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.6972 | 69.72% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4787 | 47.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.7818 | 78.18% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | - | 0.8417 | 84.17% |
| P-glycoprotein inhibitior | - | 0.9112 | 91.12% |
| P-glycoprotein substrate | - | 0.7282 | 72.82% |
| CYP3A4 substrate | + | 0.6151 | 61.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8974 | 89.74% |
| CYP3A4 inhibition | - | 0.6339 | 63.39% |
| CYP2C9 inhibition | - | 0.7323 | 73.23% |
| CYP2C19 inhibition | - | 0.6605 | 66.05% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.6712 | 67.12% |
| CYP2C8 inhibition | - | 0.7917 | 79.17% |
| CYP inhibitory promiscuity | - | 0.7522 | 75.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4752 | 47.52% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.6887 | 68.87% |
| Skin corrosion | - | 0.9052 | 90.52% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6206 | 62.06% |
| skin sensitisation | - | 0.8170 | 81.70% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5876 | 58.76% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | + | 0.7391 | 73.91% |
| Androgen receptor binding | + | 0.5932 | 59.32% |
| Thyroid receptor binding | - | 0.5389 | 53.89% |
| Glucocorticoid receptor binding | + | 0.6528 | 65.28% |
| Aromatase binding | - | 0.6013 | 60.13% |
| PPAR gamma | + | 0.6736 | 67.36% |
| Honey bee toxicity | - | 0.8848 | 88.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 97.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.36% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.27% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.76% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.29% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.59% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.47% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.23% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.47% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.59% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.96% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.93% | 96.95% |
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 | 139587611 |
| LOTUS | LTS0043769 |
| wikiData | Q77570335 |