plakortide G
| Internal ID | c7b901c2-919e-407c-ba43-a5f9dd8d988d |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetate |
| SMILES (Canonical) | CCC=CC(CC)CCCC1(CC(C(OO1)CC(=O)OC)CC)CC |
| SMILES (Isomeric) | CC/C=C/C(CC)CCC[C@@]1(C[C@@H]([C@@H](OO1)CC(=O)OC)CC)CC |
| InChI | InChI=1S/C21H38O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10,12,17-19H,6-9,11,13-16H2,1-5H3/b12-10+/t17?,18-,19-,21+/m0/s1 |
| InChI Key | JOIXERUBSWWODE-AKHBHFRBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H38O4 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| CHEMBL511168 |
| Methyl 2-[(3S,4S,6R)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9633 | 96.33% |
| Caco-2 | + | 0.7521 | 75.21% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5820 | 58.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8408 | 84.08% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7820 | 78.20% |
| P-glycoprotein inhibitior | + | 0.5870 | 58.70% |
| P-glycoprotein substrate | - | 0.5066 | 50.66% |
| CYP3A4 substrate | + | 0.6407 | 64.07% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.9152 | 91.52% |
| CYP2C9 inhibition | - | 0.8515 | 85.15% |
| CYP2C19 inhibition | - | 0.7891 | 78.91% |
| CYP2D6 inhibition | - | 0.9363 | 93.63% |
| CYP1A2 inhibition | - | 0.7868 | 78.68% |
| CYP2C8 inhibition | - | 0.6648 | 66.48% |
| CYP inhibitory promiscuity | - | 0.8080 | 80.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6838 | 68.38% |
| Eye corrosion | - | 0.9437 | 94.37% |
| Eye irritation | - | 0.9297 | 92.97% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9762 | 97.62% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8701 | 87.01% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7311 | 73.11% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6147 | 61.47% |
| Acute Oral Toxicity (c) | III | 0.5366 | 53.66% |
| Estrogen receptor binding | + | 0.8239 | 82.39% |
| Androgen receptor binding | - | 0.5714 | 57.14% |
| Thyroid receptor binding | + | 0.7582 | 75.82% |
| Glucocorticoid receptor binding | + | 0.6854 | 68.54% |
| Aromatase binding | - | 0.5675 | 56.75% |
| PPAR gamma | - | 0.5265 | 52.65% |
| Honey bee toxicity | - | 0.8165 | 81.65% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9114 | 91.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.89% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.90% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.08% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.18% | 95.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.71% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.33% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.15% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.72% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.11% | 93.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.69% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.95% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.52% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.41% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.86% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.46% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.34% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.94% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.55% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.50% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10428242 |
| LOTUS | LTS0172564 |
| wikiData | Q105132358 |