plakortide F free acid
| Internal ID | e42fab5b-84df-4424-bc73-68732883a889 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid |
| SMILES (Canonical) | CCC=CC(CC)CCCC1(CC(C(OO1)CC(=O)O)CC)CC |
| SMILES (Isomeric) | CC/C=C/C(CC)CCC[C@]1(C[C@@H]([C@@H](OO1)CC(=O)O)CC)CC |
| InChI | InChI=1S/C20H36O4/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/h9,11,16-18H,5-8,10,12-15H2,1-4H3,(H,21,22)/b11-9+/t16?,17-,18-,20-/m0/s1 |
| InChI Key | KCBAKIPOBYUWOG-QIKPMYDRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H36O4 |
| Molecular Weight | 340.50 g/mol |
| Exact Mass | 340.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| CHEBI:78769 |
| Plakortide F Acid |
| plakortide F (free acid) |
| CHEMBL1081731 |
| Q27147949 |
| {(3S,4S,6S)-4,6-diethyl-6-[(5E)-4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl}acetic acid |
| {(3S,4S,6S)-4,6-Diethyl-6-[4-ethyloct-5-en-1-yl]-1,2-dioxan-3-yl}acetic acid |
| 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9568 | 95.68% |
| Caco-2 | + | 0.6367 | 63.67% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5829 | 58.29% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6037 | 60.37% |
| P-glycoprotein inhibitior | - | 0.6640 | 66.40% |
| P-glycoprotein substrate | - | 0.6338 | 63.38% |
| CYP3A4 substrate | + | 0.5899 | 58.99% |
| CYP2C9 substrate | - | 0.5712 | 57.12% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.7862 | 78.62% |
| CYP2C9 inhibition | - | 0.9003 | 90.03% |
| CYP2C19 inhibition | - | 0.8943 | 89.43% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.8181 | 81.81% |
| CYP2C8 inhibition | - | 0.7932 | 79.32% |
| CYP inhibitory promiscuity | - | 0.9700 | 97.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7915 | 79.15% |
| Carcinogenicity (trinary) | Non-required | 0.7049 | 70.49% |
| Eye corrosion | - | 0.9585 | 95.85% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | - | 0.5881 | 58.81% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6842 | 68.42% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6966 | 69.66% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7622 | 76.22% |
| Acute Oral Toxicity (c) | III | 0.5828 | 58.28% |
| Estrogen receptor binding | + | 0.8931 | 89.31% |
| Androgen receptor binding | - | 0.6122 | 61.22% |
| Thyroid receptor binding | + | 0.7959 | 79.59% |
| Glucocorticoid receptor binding | + | 0.7401 | 74.01% |
| Aromatase binding | + | 0.5306 | 53.06% |
| PPAR gamma | + | 0.5327 | 53.27% |
| Honey bee toxicity | - | 0.8890 | 88.90% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8827 | 88.27% |
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% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.39% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.88% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.20% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.01% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.13% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.38% | 97.25% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.09% | 97.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.04% | 92.32% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.37% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.92% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46879407 |
| LOTUS | LTS0225621 |
| wikiData | Q27147949 |