Pitiamide A
| Internal ID | 19fbbbe6-7a98-4a6a-bd36-ee0207a6eae2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | (E)-N-[(9E,11E)-12-chloro-3,6-dimethyl-5-oxododeca-9,11-dienyl]oct-4-enamide |
| SMILES (Canonical) | CCCC=CCCC(=O)NCCC(C)CC(=O)C(C)CCC=CC=CCl |
| SMILES (Isomeric) | CCC/C=C/CCC(=O)NCCC(C)CC(=O)C(C)CC/C=C/C=C/Cl |
| InChI | InChI=1S/C22H36ClNO2/c1-4-5-6-7-11-14-22(26)24-17-15-19(2)18-21(25)20(3)13-10-8-9-12-16-23/h6-9,12,16,19-20H,4-5,10-11,13-15,17-18H2,1-3H3,(H,24,26)/b7-6+,9-8+,16-12+ |
| InChI Key | TUUKQSSERLFGKD-GEOWMXDOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H36ClNO2 |
| Molecular Weight | 382.00 g/mol |
| Exact Mass | 381.2434571 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| (E)-N-[(9E,11E)-12-Chloro-3,6-dimethyl-5-oxododeca-9,11-dienyl]oct-4-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5934 | 59.34% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6800 | 68.00% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8579 | 85.79% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8029 | 80.29% |
| P-glycoprotein inhibitior | + | 0.6104 | 61.04% |
| P-glycoprotein substrate | - | 0.5250 | 52.50% |
| CYP3A4 substrate | + | 0.5639 | 56.39% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.6779 | 67.79% |
| CYP2C9 inhibition | - | 0.7593 | 75.93% |
| CYP2C19 inhibition | - | 0.6471 | 64.71% |
| CYP2D6 inhibition | - | 0.8026 | 80.26% |
| CYP1A2 inhibition | + | 0.5633 | 56.33% |
| CYP2C8 inhibition | - | 0.8189 | 81.89% |
| CYP inhibitory promiscuity | - | 0.6343 | 63.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6256 | 62.56% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.9196 | 91.96% |
| Eye irritation | - | 0.9643 | 96.43% |
| Skin irritation | - | 0.8145 | 81.45% |
| Skin corrosion | - | 0.9109 | 91.09% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8545 | 85.45% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6865 | 68.65% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | + | 0.6374 | 63.74% |
| Androgen receptor binding | - | 0.6331 | 63.31% |
| Thyroid receptor binding | + | 0.5633 | 56.33% |
| Glucocorticoid receptor binding | + | 0.5503 | 55.03% |
| Aromatase binding | - | 0.7180 | 71.80% |
| PPAR gamma | - | 0.6134 | 61.34% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6625 | 66.25% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.72% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.45% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.60% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.33% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.20% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.74% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.33% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.28% | 92.29% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.71% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.58% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.07% | 90.71% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 84.86% | 81.88% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.72% | 97.47% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.78% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.79% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.71% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.66% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.11% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.89% | 93.56% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.90% | 86.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.90% | 94.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.86% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21774803 |
| LOTUS | LTS0064308 |
| wikiData | Q104202981 |