(3,5-Diacetyloxy-4-hexadecanoylphenyl) acetate
| Internal ID | b6f873f5-a02a-47bc-a546-c4ac1010d250 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (3,5-diacetyloxy-4-hexadecanoylphenyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)28-26(34-22(3)30)19-24(33-21(2)29)20-27(28)35-23(4)31/h19-20H,5-18H2,1-4H3 |
| InChI Key | GBFMGKNSKXNKCP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O7 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.6360 | 63.60% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8901 | 89.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7876 | 78.76% |
| P-glycoprotein inhibitior | + | 0.7333 | 73.33% |
| P-glycoprotein substrate | - | 0.7773 | 77.73% |
| CYP3A4 substrate | - | 0.5995 | 59.95% |
| CYP2C9 substrate | - | 0.5479 | 54.79% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.7440 | 74.40% |
| CYP2C9 inhibition | - | 0.7728 | 77.28% |
| CYP2C19 inhibition | + | 0.6189 | 61.89% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7230 | 72.30% |
| CYP inhibitory promiscuity | - | 0.8244 | 82.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7334 | 73.34% |
| Carcinogenicity (trinary) | Non-required | 0.6461 | 64.61% |
| Eye corrosion | - | 0.9638 | 96.38% |
| Eye irritation | - | 0.7053 | 70.53% |
| Skin irritation | - | 0.8661 | 86.61% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6913 | 69.13% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6824 | 68.24% |
| skin sensitisation | - | 0.8352 | 83.52% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.6464 | 64.64% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6251 | 62.51% |
| Acute Oral Toxicity (c) | III | 0.6211 | 62.11% |
| Estrogen receptor binding | + | 0.6237 | 62.37% |
| Androgen receptor binding | + | 0.6843 | 68.43% |
| Thyroid receptor binding | - | 0.6822 | 68.22% |
| Glucocorticoid receptor binding | + | 0.6107 | 61.07% |
| Aromatase binding | - | 0.5309 | 53.09% |
| PPAR gamma | + | 0.6154 | 61.54% |
| Honey bee toxicity | - | 0.9345 | 93.45% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7918 | 79.18% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.83% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.17% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.48% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.55% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.17% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.36% | 90.00% |
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 | 163086893 |
| LOTUS | LTS0142589 |
| wikiData | Q105005829 |