Plakortide M
| Internal ID | 5824bcb0-2df8-4260-9773-5c6ed42563f5 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetic acid |
| SMILES (Canonical) | CCC=CC(CC)CC=CC1(CC(C(OO1)CC(=O)O)CC)CC |
| SMILES (Isomeric) | CC/C=C/[C@H](CC)C/C=C/[C@]1(C[C@@H]([C@@H](OO1)CC(=O)O)CC)CC |
| InChI | InChI=1S/C20H34O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h9-11,13,16-18H,5-8,12,14-15H2,1-4H3,(H,21,22)/b11-9+,13-10+/t16-,17-,18-,20-/m0/s1 |
| InChI Key | APFBSUUYUMZERZ-ACISTPACSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| CHEMBL513097 |
| 2-[(3S,4S,6R)-4,6-diethyl-6-[(1E,4R,5E)-4-ethylocta-1,5-dienyl]dioxan-3-yl]acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9618 | 96.18% |
| Caco-2 | + | 0.6229 | 62.29% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6025 | 60.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8530 | 85.30% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6798 | 67.98% |
| P-glycoprotein inhibitior | - | 0.6897 | 68.97% |
| P-glycoprotein substrate | - | 0.7450 | 74.50% |
| CYP3A4 substrate | + | 0.5670 | 56.70% |
| CYP2C9 substrate | - | 0.5712 | 57.12% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.7626 | 76.26% |
| CYP2C9 inhibition | - | 0.8788 | 87.88% |
| CYP2C19 inhibition | - | 0.8622 | 86.22% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.8450 | 84.50% |
| CYP2C8 inhibition | - | 0.7499 | 74.99% |
| CYP inhibitory promiscuity | - | 0.9671 | 96.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7628 | 76.28% |
| Carcinogenicity (trinary) | Non-required | 0.6894 | 68.94% |
| Eye corrosion | - | 0.9544 | 95.44% |
| Eye irritation | - | 0.9535 | 95.35% |
| Skin irritation | - | 0.6126 | 61.26% |
| Skin corrosion | - | 0.9369 | 93.69% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7762 | 77.62% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6501 | 65.01% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8176 | 81.76% |
| Acute Oral Toxicity (c) | III | 0.6065 | 60.65% |
| Estrogen receptor binding | + | 0.9097 | 90.97% |
| Androgen receptor binding | - | 0.5401 | 54.01% |
| Thyroid receptor binding | + | 0.8041 | 80.41% |
| Glucocorticoid receptor binding | + | 0.7673 | 76.73% |
| Aromatase binding | + | 0.6616 | 66.16% |
| PPAR gamma | + | 0.5719 | 57.19% |
| Honey bee toxicity | - | 0.8125 | 81.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9156 | 91.56% |
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 | 97.86% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.41% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.58% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.56% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.93% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.94% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.53% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.41% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.93% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.48% | 95.93% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.10% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.74% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.14% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11724719 |
| LOTUS | LTS0190765 |
| wikiData | Q104916211 |