Plakortone N
| Internal ID | 4a8098ec-eae4-4406-a2ca-b81f8a8d44f0 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (3aS,5S,6aS)-5-[12-(4-hydroxyphenyl)dodecyl]-5,6a-dimethyl-3a,6-dihydro-3H-furo[3,2-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O4/c1-25(20-26(2)23(29-25)19-24(28)30-26)18-12-10-8-6-4-3-5-7-9-11-13-21-14-16-22(27)17-15-21/h14-17,23,27H,3-13,18-20H2,1-2H3/t23-,25-,26-/m0/s1 |
| InChI Key | AVPPXTVRSKQLNJ-RNXOBYDBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| CHEBI:68421 |
| DTXSID901110809 |
| Q27136922 |
| (3aS,5S,6aS)-5-[12-(4-hydroxyphenyl)dodecyl]-5,6a-dimethyltetrahydrofuro[3,2-b]furan-2(3H)-one |
| 1267676-34-5 |
| D-xylo-Heptonic acid, 3,6-anhydro-2,5,7-trideoxy-6-C-[12-(4-hydroxyphenyl)dodecyl]-4-C-methyl-, gamma-lactone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | - | 0.5982 | 59.82% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6785 | 67.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7748 | 77.48% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6996 | 69.96% |
| P-glycoprotein inhibitior | + | 0.6532 | 65.32% |
| P-glycoprotein substrate | + | 0.5770 | 57.70% |
| CYP3A4 substrate | + | 0.6419 | 64.19% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7986 | 79.86% |
| CYP3A4 inhibition | - | 0.6289 | 62.89% |
| CYP2C9 inhibition | - | 0.9210 | 92.10% |
| CYP2C19 inhibition | - | 0.8740 | 87.40% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.6482 | 64.82% |
| CYP2C8 inhibition | + | 0.7050 | 70.50% |
| CYP inhibitory promiscuity | - | 0.9494 | 94.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5514 | 55.14% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.8822 | 88.22% |
| Skin irritation | - | 0.6190 | 61.90% |
| Skin corrosion | - | 0.8607 | 86.07% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4624 | 46.24% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5424 | 54.24% |
| skin sensitisation | - | 0.8250 | 82.50% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6277 | 62.77% |
| Acute Oral Toxicity (c) | III | 0.6749 | 67.49% |
| Estrogen receptor binding | + | 0.8254 | 82.54% |
| Androgen receptor binding | + | 0.8516 | 85.16% |
| Thyroid receptor binding | + | 0.6147 | 61.47% |
| Glucocorticoid receptor binding | + | 0.6521 | 65.21% |
| Aromatase binding | + | 0.6211 | 62.11% |
| PPAR gamma | + | 0.6393 | 63.93% |
| Honey bee toxicity | - | 0.8378 | 83.78% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6153 | 61.53% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
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 | 98.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.14% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.05% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.37% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.74% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.98% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.70% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.01% | 85.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.83% | 91.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.14% | 85.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.65% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 51042628 |
| LOTUS | LTS0232886 |
| wikiData | Q27136922 |