1,4-Diacetoxypalitantin
| Internal ID | 17653be2-0c8c-40c6-9032-1f03411d11ef |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | [(1R,3R,4R,6S)-3-acetyloxy-6-[(1E,3E)-hepta-1,3-dienyl]-4-hydroxy-2-oxocyclohexyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O6/c1-4-5-6-7-8-9-14-10-16(21)18(24-13(3)20)17(22)15(14)11-23-12(2)19/h6-9,14-16,18,21H,4-5,10-11H2,1-3H3/b7-6+,9-8+/t14-,15+,16-,18-/m1/s1 |
| InChI Key | RFSDHLTWOBLSFU-OQBXEDPBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H26O6 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| [(1R,3R,4R,6S)-3-acetyloxy-6-[(1E,3E)-hepta-1,3-dienyl]-4-hydroxy-2-oxocyclohexyl]methyl acetate |
| ((1R,3R,4R,6S)-3-acetyloxy-6-((1E,3E)-hepta-1,3-dienyl)-4-hydroxy-2-oxocyclohexyl)methyl acetate |
| RefChem:73187 |
| CHEBI:214954 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | - | 0.5178 | 51.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8583 | 85.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6352 | 63.52% |
| P-glycoprotein inhibitior | - | 0.4377 | 43.77% |
| P-glycoprotein substrate | - | 0.7407 | 74.07% |
| CYP3A4 substrate | + | 0.6114 | 61.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.6430 | 64.30% |
| CYP2C9 inhibition | - | 0.9285 | 92.85% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.8979 | 89.79% |
| CYP2C8 inhibition | - | 0.8052 | 80.52% |
| CYP inhibitory promiscuity | - | 0.9655 | 96.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.7025 | 70.25% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.9802 | 98.02% |
| Skin irritation | - | 0.6540 | 65.40% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.5528 | 55.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4912 | 49.12% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7501 | 75.01% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6386 | 63.86% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6591 | 65.91% |
| Acute Oral Toxicity (c) | III | 0.7103 | 71.03% |
| Estrogen receptor binding | + | 0.6108 | 61.08% |
| Androgen receptor binding | + | 0.5377 | 53.77% |
| Thyroid receptor binding | - | 0.6574 | 65.74% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8074 | 80.74% |
| PPAR gamma | - | 0.6923 | 69.23% |
| Honey bee toxicity | - | 0.7991 | 79.91% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.38% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.53% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.72% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.41% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.68% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.48% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.33% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.18% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.80% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.27% | 89.00% |
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 | 139588503 |
| LOTUS | LTS0058298 |
| wikiData | Q105235577 |