Plakortone P
| Internal ID | 9702d91c-74ac-4e2e-9af4-a0e35858439c |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dienyl]-3a,6-dihydro-3H-furo[3,2-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O3/c1-25(21-26(2)23(28-25)20-24(27)29-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25-,26-/m0/s1 |
| InChI Key | LGZDFDBLNWEDBR-NZGJWSFPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O3 |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| CHEBI:68422 |
| DTXSID401106001 |
| Q27136923 |
| (3aS,5S,6aS)-5,6a-dimethyl-5-[(9E,11E)-12-phenyldodeca-9,11-dien-1-yl]tetrahydrofuro[3,2-b]furan-2(3H)-one |
| 1267676-36-7 |
| D-xylo-Heptonic acid, 3,6-anhydro-2,5,7-trideoxy-4-C-methyl-6-C-[(9E,11E)-12-phenyl-9,11-dodecadien-1-yl]-, gamma-lactone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | - | 0.5643 | 56.43% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4586 | 45.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8088 | 80.88% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9517 | 95.17% |
| P-glycoprotein inhibitior | + | 0.7081 | 70.81% |
| P-glycoprotein substrate | - | 0.6124 | 61.24% |
| CYP3A4 substrate | + | 0.6034 | 60.34% |
| CYP2C9 substrate | - | 0.8144 | 81.44% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.8125 | 81.25% |
| CYP2C9 inhibition | - | 0.9209 | 92.09% |
| CYP2C19 inhibition | - | 0.7878 | 78.78% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.6417 | 64.17% |
| CYP2C8 inhibition | + | 0.6044 | 60.44% |
| CYP inhibitory promiscuity | - | 0.8597 | 85.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5449 | 54.49% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | - | 0.9460 | 94.60% |
| Skin irritation | - | 0.6146 | 61.46% |
| Skin corrosion | - | 0.8890 | 88.90% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8547 | 85.47% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6711 | 67.11% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6243 | 62.43% |
| Acute Oral Toxicity (c) | III | 0.6043 | 60.43% |
| Estrogen receptor binding | + | 0.7841 | 78.41% |
| Androgen receptor binding | + | 0.8248 | 82.48% |
| Thyroid receptor binding | + | 0.7153 | 71.53% |
| Glucocorticoid receptor binding | + | 0.7653 | 76.53% |
| Aromatase binding | + | 0.6989 | 69.89% |
| PPAR gamma | + | 0.6422 | 64.22% |
| Honey bee toxicity | - | 0.8681 | 86.81% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.37% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.20% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.67% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.62% | 93.99% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.37% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.27% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.74% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.17% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.10% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.55% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.30% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.27% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 51042629 |
| LOTUS | LTS0190680 |
| wikiData | Q27136923 |