Semiplenamide B
| Internal ID | 4087a56c-a3ac-4b25-a15a-efce67685be1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)/b17-16+,23-20+ |
| InChI Key | QXKJTHBWYQHGEY-UEAIFQQQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C25H45NO3 |
| Molecular Weight | 407.60 g/mol |
| Exact Mass | 407.33994430 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| CHEMBL465162 |
| DTXSID101319429 |
| BDBM50250763 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | - | 0.6578 | 65.78% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6704 | 67.04% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8244 | 82.44% |
| P-glycoprotein inhibitior | - | 0.4666 | 46.66% |
| P-glycoprotein substrate | - | 0.6674 | 66.74% |
| CYP3A4 substrate | + | 0.5509 | 55.09% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.8284 | 82.84% |
| CYP2C9 inhibition | - | 0.8152 | 81.52% |
| CYP2C19 inhibition | - | 0.6667 | 66.67% |
| CYP2D6 inhibition | - | 0.8469 | 84.69% |
| CYP1A2 inhibition | - | 0.6127 | 61.27% |
| CYP2C8 inhibition | - | 0.7261 | 72.61% |
| CYP inhibitory promiscuity | + | 0.5341 | 53.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9260 | 92.60% |
| Eye irritation | - | 0.7338 | 73.38% |
| Skin irritation | - | 0.7332 | 73.32% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3672 | 36.72% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5229 | 52.29% |
| Acute Oral Toxicity (c) | III | 0.5235 | 52.35% |
| Estrogen receptor binding | + | 0.5428 | 54.28% |
| Androgen receptor binding | - | 0.5677 | 56.77% |
| Thyroid receptor binding | - | 0.5397 | 53.97% |
| Glucocorticoid receptor binding | - | 0.5826 | 58.26% |
| Aromatase binding | - | 0.6239 | 62.39% |
| PPAR gamma | + | 0.5868 | 58.68% |
| Honey bee toxicity | - | 0.9556 | 95.56% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.8810 | 88.10% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.25% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.83% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.17% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.89% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.28% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.47% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.19% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.09% | 91.11% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.93% | 91.81% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.63% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.92% | 91.24% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.75% | 86.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.28% | 94.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.02% | 97.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.79% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.24% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.96% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.16% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.16% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.97% | 98.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.80% | 87.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.05% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.56% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.32% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10454085 |
| LOTUS | LTS0189605 |
| wikiData | Q77138815 |