Plakortide H
| Internal ID | 2c82afe1-5d62-4518-89bf-6ceaa99a4c1e |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H38O4/c1-7-11-12-18(8-2)13-17(5)15-22(10-4)16-19(9-3)20(25-26-22)14-21(23)24-6/h11-12,15,18-20H,7-10,13-14,16H2,1-6H3/b12-11+,17-15+/t18?,19-,20-,22+/m0/s1 |
| InChI Key | BUJRRZDBOYIMBT-GAXZYBPCSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C22H38O4 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| CHEMBL463737 |
| SCHEMBL4362103 |
| methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(1E,5E)-4-ethyl-2-methylocta-1,5-dienyl]dioxan-3-yl]acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9762 | 97.62% |
| Caco-2 | + | 0.7876 | 78.76% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5955 | 59.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | + | 0.7104 | 71.04% |
| P-glycoprotein substrate | + | 0.5279 | 52.79% |
| CYP3A4 substrate | + | 0.6315 | 63.15% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.7714 | 77.14% |
| CYP2C9 inhibition | - | 0.7949 | 79.49% |
| CYP2C19 inhibition | - | 0.6660 | 66.60% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.7428 | 74.28% |
| CYP2C8 inhibition | - | 0.5833 | 58.33% |
| CYP inhibitory promiscuity | - | 0.6746 | 67.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7613 | 76.13% |
| Carcinogenicity (trinary) | Non-required | 0.6206 | 62.06% |
| Eye corrosion | - | 0.9626 | 96.26% |
| Eye irritation | - | 0.9452 | 94.52% |
| Skin irritation | - | 0.7016 | 70.16% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8850 | 88.50% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5957 | 59.57% |
| skin sensitisation | - | 0.6563 | 65.63% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5300 | 53.00% |
| Acute Oral Toxicity (c) | III | 0.5113 | 51.13% |
| Estrogen receptor binding | + | 0.8300 | 83.00% |
| Androgen receptor binding | - | 0.4843 | 48.43% |
| Thyroid receptor binding | + | 0.8122 | 81.22% |
| Glucocorticoid receptor binding | + | 0.7445 | 74.45% |
| Aromatase binding | + | 0.6255 | 62.55% |
| PPAR gamma | + | 0.5784 | 57.84% |
| Honey bee toxicity | - | 0.7299 | 72.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.97% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.51% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.70% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.19% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.74% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.68% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.61% | 94.66% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.44% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.21% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.74% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.41% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.31% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.77% | 92.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.42% | 98.59% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.24% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.19% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.17% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.08% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.00% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10044448 |
| LOTUS | LTS0074810 |
| wikiData | Q104946143 |