Plakortolide G
| Internal ID | 70b53ada-37af-47da-9464-793f1bacaf86 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O4/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)16-23(3)17-24(4)21(27-28-23)15-22(25)26-24/h5-7,11-13,19,21H,8-10,14-17H2,1-4H3/b18-13+/t19-,21+,23+,24+/m0/s1 |
| InChI Key | IDTXMDHREDKNGT-QZTWUPOASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O4 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyl-oct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one |
| 3-((2S)-2,6-Dimethyl-8-phenyloct-6-enyl)(1R,3R)-1,3-dimethyl-4,5,9-trioxabicyclo[4.3.0]nonan-8-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.5188 | 51.88% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4987 | 49.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9878 | 98.78% |
| P-glycoprotein inhibitior | + | 0.7585 | 75.85% |
| P-glycoprotein substrate | + | 0.5311 | 53.11% |
| CYP3A4 substrate | + | 0.6327 | 63.27% |
| CYP2C9 substrate | + | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.5637 | 56.37% |
| CYP2C9 inhibition | - | 0.8719 | 87.19% |
| CYP2C19 inhibition | - | 0.7736 | 77.36% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6003 | 60.03% |
| CYP inhibitory promiscuity | - | 0.7459 | 74.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5283 | 52.83% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9679 | 96.79% |
| Skin irritation | - | 0.6108 | 61.08% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8808 | 88.08% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.8011 | 80.11% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5710 | 57.10% |
| Acute Oral Toxicity (c) | III | 0.4017 | 40.17% |
| Estrogen receptor binding | + | 0.8348 | 83.48% |
| Androgen receptor binding | + | 0.6801 | 68.01% |
| Thyroid receptor binding | + | 0.7081 | 70.81% |
| Glucocorticoid receptor binding | + | 0.7546 | 75.46% |
| Aromatase binding | + | 0.7837 | 78.37% |
| PPAR gamma | + | 0.7111 | 71.11% |
| Honey bee toxicity | - | 0.8190 | 81.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.73% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.56% | 90.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.03% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.45% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.42% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.06% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.78% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.58% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.31% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6475982 |
| LOTUS | LTS0185665 |
| wikiData | Q105111535 |