plakortolide R
| Internal ID | e6e02bd2-10a8-4bdb-a55c-a5b043fccde2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | (3S,4aS,7aS)-3,4a-dimethyl-3-[(7E,9E)-10-phenyldeca-7,9-dienyl]-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O4/c1-23(19-24(2)21(27-28-23)18-22(25)26-24)17-13-8-6-4-3-5-7-10-14-20-15-11-9-12-16-20/h5,7,9-12,14-16,21H,3-4,6,8,13,17-19H2,1-2H3/b7-5+,14-10+/t21-,23-,24-/m0/s1 |
| InChI Key | VIBYZHWNCSGZMC-AANDXKHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.78 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| CHEBI:68415 |
| DTXSID601106845 |
| Q27136916 |
| (3S,4aS,7aS)-3,4a-dimethyl-3-[(7E,9E)-10-phenyldeca-7,9-dien-1-yl]tetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one |
| 1267675-44-4 |
| Furo[3,2-c]-1,2-dioxin-6(3H)-one, tetrahydro-3,4a-dimethyl-3-[(7E,9E)-10-phenyl-7,9-decadien-1-yl]-, (3S,4aS,7aS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | - | 0.5820 | 58.20% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4763 | 47.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8092 | 80.92% |
| OATP1B3 inhibitior | + | 0.8876 | 88.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9234 | 92.34% |
| P-glycoprotein inhibitior | + | 0.7292 | 72.92% |
| P-glycoprotein substrate | - | 0.5866 | 58.66% |
| CYP3A4 substrate | + | 0.6067 | 60.67% |
| CYP2C9 substrate | - | 0.8144 | 81.44% |
| CYP2D6 substrate | - | 0.8376 | 83.76% |
| CYP3A4 inhibition | - | 0.6878 | 68.78% |
| CYP2C9 inhibition | - | 0.9057 | 90.57% |
| CYP2C19 inhibition | - | 0.8103 | 81.03% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.5856 | 58.56% |
| CYP2C8 inhibition | + | 0.6165 | 61.65% |
| CYP inhibitory promiscuity | - | 0.8196 | 81.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5445 | 54.45% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | - | 0.6533 | 65.33% |
| Skin corrosion | - | 0.8990 | 89.90% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7811 | 78.11% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8141 | 81.41% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6147 | 61.47% |
| Acute Oral Toxicity (c) | III | 0.4654 | 46.54% |
| Estrogen receptor binding | + | 0.8424 | 84.24% |
| Androgen receptor binding | + | 0.7845 | 78.45% |
| Thyroid receptor binding | + | 0.7222 | 72.22% |
| Glucocorticoid receptor binding | + | 0.7909 | 79.09% |
| Aromatase binding | + | 0.7542 | 75.42% |
| PPAR gamma | + | 0.7384 | 73.84% |
| Honey bee toxicity | - | 0.8779 | 87.79% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 | 98.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.37% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.58% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.46% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.86% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.03% | 99.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.67% | 97.05% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.65% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.64% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51042405 |
| LOTUS | LTS0113000 |
| wikiData | Q27136916 |