plakortolide S
| Internal ID | 15d8d24b-2703-4dca-93f2-70ee43b6d3ff |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (3S,4aR,7aR)-3-[10-(4-hydroxyphenyl)decyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one |
| SMILES (Canonical) | CC1(CC2(C(CC(=O)O2)OO1)C)CCCCCCCCCCC3=CC=C(C=C3)O |
| SMILES (Isomeric) | C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCCCCC3=CC=C(C=C3)O |
| InChI | InChI=1S/C24H36O5/c1-23(18-24(2)21(28-29-23)17-22(26)27-24)16-10-8-6-4-3-5-7-9-11-19-12-14-20(25)15-13-19/h12-15,21,25H,3-11,16-18H2,1-2H3/t21-,23+,24-/m1/s1 |
| InChI Key | HTLXDQKFQAWFHV-YFNKSVMNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| CHEBI:68416 |
| DTXSID801111135 |
| Q27136917 |
| (3S,4aR,7aR)-3-[10-(4-hydroxyphenyl)decyl]-3,4a-dimethyltetrahydrofuro[3,2-c][1,2]dioxin-6(3H)-one |
| 1267675-58-0 |
| Furo[3,2-c]-1,2-dioxin-6(3H)-one, tetrahydro-3-[10-(4-hydroxyphenyl)decyl]-3,4a-dimethyl-, (3S,4aR,7aR)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.5854 | 58.54% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5865 | 58.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7784 | 77.84% |
| OATP1B3 inhibitior | + | 0.8654 | 86.54% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7294 | 72.94% |
| P-glycoprotein inhibitior | + | 0.6078 | 60.78% |
| P-glycoprotein substrate | + | 0.6031 | 60.31% |
| CYP3A4 substrate | + | 0.6431 | 64.31% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7934 | 79.34% |
| CYP3A4 inhibition | - | 0.6445 | 64.45% |
| CYP2C9 inhibition | - | 0.8858 | 88.58% |
| CYP2C19 inhibition | - | 0.8381 | 83.81% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | - | 0.5879 | 58.79% |
| CYP2C8 inhibition | + | 0.7154 | 71.54% |
| CYP inhibitory promiscuity | - | 0.9206 | 92.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5604 | 56.04% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.6670 | 66.70% |
| Skin corrosion | - | 0.8861 | 88.61% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4336 | 43.36% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6186 | 61.86% |
| Acute Oral Toxicity (c) | III | 0.5397 | 53.97% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.8286 | 82.86% |
| Thyroid receptor binding | + | 0.6790 | 67.90% |
| Glucocorticoid receptor binding | + | 0.7244 | 72.44% |
| Aromatase binding | + | 0.7256 | 72.56% |
| PPAR gamma | + | 0.5731 | 57.31% |
| Honey bee toxicity | - | 0.8488 | 84.88% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6153 | 61.53% |
| Fish aquatic toxicity | + | 0.9720 | 97.20% |
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 | 98.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.54% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.33% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.77% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.41% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.08% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.98% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.82% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 51042406 |
| LOTUS | LTS0161697 |
| wikiData | Q27136917 |