Cinnatriacetin B
| Internal ID | eeac9405-491d-4ccc-8c52-9797b6aa2bab |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | (Z)-14-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxytetradec-5-en-8,10,12-triynoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OCC#CC#CC#CCC=CCCCC(=O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C\C(=O)OCC#CC#CC#CC/C=C\CCCC(=O)O)O |
| InChI | InChI=1S/C23H20O5/c24-21-16-13-20(14-17-21)15-18-23(27)28-19-11-9-7-5-3-1-2-4-6-8-10-12-22(25)26/h4,6,13-18,24H,2,8,10,12,19H2,(H,25,26)/b6-4-,18-15- |
| InChI Key | UGVOYXYFLWZKOM-XTXIKLMYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H20O5 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| (Z)-14-[(Z)-3-(4-Hydroxyphenyl)prop-2-enoyl]oxytetradec-5-en-8,10,12-triynoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9588 | 95.88% |
| Caco-2 | - | 0.7645 | 76.45% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.9524 | 95.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7509 | 75.09% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | + | 0.5865 | 58.65% |
| P-glycoprotein inhibitior | - | 0.6094 | 60.94% |
| P-glycoprotein substrate | - | 0.8043 | 80.43% |
| CYP3A4 substrate | + | 0.5573 | 55.73% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8588 | 85.88% |
| CYP3A4 inhibition | - | 0.5103 | 51.03% |
| CYP2C9 inhibition | - | 0.8778 | 87.78% |
| CYP2C19 inhibition | - | 0.5966 | 59.66% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.7968 | 79.68% |
| CYP2C8 inhibition | + | 0.8347 | 83.47% |
| CYP inhibitory promiscuity | - | 0.8807 | 88.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.7086 | 70.86% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.8664 | 86.64% |
| Skin irritation | - | 0.8369 | 83.69% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4217 | 42.17% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8191 | 81.91% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.6622 | 66.22% |
| Estrogen receptor binding | + | 0.7817 | 78.17% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.6445 | 64.45% |
| Glucocorticoid receptor binding | + | 0.6395 | 63.95% |
| Aromatase binding | + | 0.6232 | 62.32% |
| PPAR gamma | + | 0.8299 | 82.99% |
| Honey bee toxicity | - | 0.8588 | 85.88% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9775 | 97.75% |
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 | 97.00% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.24% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.22% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.34% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.92% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 90.59% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.86% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 88.77% | 98.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.10% | 85.31% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.25% | 94.62% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.17% | 97.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.10% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10474651 |
| LOTUS | LTS0186296 |
| wikiData | Q105272597 |