Piperenol A triacetate
| Internal ID | 90c51f18-2452-41fc-b487-e3d4892e121e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H26O10/c1-16(28)34-22-14-21(15-33-26(31)19-10-6-4-7-11-19)23(35-17(2)29)25(24(22)36-18(3)30)37-27(32)20-12-8-5-9-13-20/h4-14,22-25H,15H2,1-3H3 |
| InChI Key | UGMVPWAZGUPKPL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H26O10 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.80 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| CHEBI:172723 |
| (3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.5498 | 54.98% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8944 | 89.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8649 | 86.49% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9554 | 95.54% |
| P-glycoprotein inhibitior | + | 0.9125 | 91.25% |
| P-glycoprotein substrate | - | 0.7945 | 79.45% |
| CYP3A4 substrate | + | 0.5499 | 54.99% |
| CYP2C9 substrate | - | 0.7388 | 73.88% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.7020 | 70.20% |
| CYP2C9 inhibition | + | 0.5782 | 57.82% |
| CYP2C19 inhibition | + | 0.6472 | 64.72% |
| CYP2D6 inhibition | - | 0.7974 | 79.74% |
| CYP1A2 inhibition | + | 0.7192 | 71.92% |
| CYP2C8 inhibition | + | 0.6088 | 60.88% |
| CYP inhibitory promiscuity | + | 0.7790 | 77.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7204 | 72.04% |
| Carcinogenicity (trinary) | Non-required | 0.6526 | 65.26% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8390 | 83.90% |
| Skin irritation | - | 0.8686 | 86.86% |
| Skin corrosion | - | 0.9923 | 99.23% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7594 | 75.94% |
| Micronuclear | + | 0.6033 | 60.33% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5750 | 57.50% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5310 | 53.10% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | - | 0.5411 | 54.11% |
| Thyroid receptor binding | - | 0.5697 | 56.97% |
| Glucocorticoid receptor binding | + | 0.6878 | 68.78% |
| Aromatase binding | - | 0.7909 | 79.09% |
| PPAR gamma | + | 0.5747 | 57.47% |
| Honey bee toxicity | - | 0.8000 | 80.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 96.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.04% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.10% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.07% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.88% | 94.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.75% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.03% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.22% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.06% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.67% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.50% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14890279 |
| LOTUS | LTS0028084 |
| wikiData | Q105272444 |