Semiplenamide G
| Internal ID | f69840de-997e-464e-8fd0-2ef67be5358c |
| Taxonomy | Organoheterocyclic compounds > Epoxides > Oxirane carboxylic acids and derivatives |
| IUPAC Name | 2-[[(2S,3R)-2-methyl-3-pentadecyloxirane-2-carbonyl]amino]propyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-24(4,29-22)23(27)25-20(2)19-28-21(3)26/h20,22H,5-19H2,1-4H3,(H,25,27)/t20?,22-,24+/m1/s1 |
| InChI Key | MILXVDLKZSMGBO-ZUBLCLOHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H45NO4 |
| Molecular Weight | 411.60 g/mol |
| Exact Mass | 411.33485892 g/mol |
| Topological Polar Surface Area (TPSA) | 67.90 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 18 |
| CHEMBL466777 |
| DTXSID701046648 |
| BDBM50250766 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9052 | 90.52% |
| Caco-2 | - | 0.6384 | 63.84% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7117 | 71.17% |
| OATP2B1 inhibitior | + | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9258 | 92.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7206 | 72.06% |
| P-glycoprotein inhibitior | - | 0.5054 | 50.54% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6254 | 62.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | + | 0.6089 | 60.89% |
| CYP2C9 inhibition | - | 0.7495 | 74.95% |
| CYP2C19 inhibition | - | 0.5693 | 56.93% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | - | 0.7992 | 79.92% |
| CYP2C8 inhibition | - | 0.8254 | 82.54% |
| CYP inhibitory promiscuity | + | 0.5259 | 52.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6427 | 64.27% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.8767 | 87.67% |
| Skin irritation | - | 0.7825 | 78.25% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7328 | 73.28% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5718 | 57.18% |
| skin sensitisation | - | 0.8112 | 81.12% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | III | 0.5481 | 54.81% |
| Estrogen receptor binding | - | 0.6240 | 62.40% |
| Androgen receptor binding | - | 0.7148 | 71.48% |
| Thyroid receptor binding | - | 0.5118 | 51.18% |
| Glucocorticoid receptor binding | + | 0.6184 | 61.84% |
| Aromatase binding | - | 0.5779 | 57.79% |
| PPAR gamma | + | 0.5230 | 52.30% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6778 | 67.78% |
| Fish aquatic toxicity | + | 0.7889 | 78.89% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.67% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.81% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.72% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.48% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 93.72% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.61% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.94% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.88% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.85% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.65% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.62% | 94.45% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.52% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.03% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.84% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.74% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.69% | 96.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.49% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.56% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.73% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.33% | 92.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.88% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.37% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.75% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.71% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.40% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21589501 |
| LOTUS | LTS0176749 |
| wikiData | Q75062934 |