[(6S)-6-methylheptadecyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | fd02edb0-7231-4804-a9f8-08c7c5efb38a |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(6S)-6-methylheptadecyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CCCCCCCCCCCC(C)CCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O |
| SMILES (Isomeric) | CCCCCCCCCCC[C@H](C)CCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O |
| InChI | InChI=1S/C27H44O4/c1-3-4-5-6-7-8-9-10-12-15-23(2)16-13-11-14-21-31-27(30)20-18-24-17-19-25(28)26(29)22-24/h17-20,22-23,28-29H,3-16,21H2,1-2H3/b20-18+/t23-/m0/s1 |
| InChI Key | YGVRDOUSXFKIHZ-TVNSMHFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O4 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 7.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of [(6S)-6-methylheptadecyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6s-6-methylheptadecyl-e-3-34-dihydroxyphenylprop-2-enoate.jpg "2D Structure of [(6S)-6-methylheptadecyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.5942 | 59.42% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.9145 | 91.45% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9410 | 94.10% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | + | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9277 | 92.77% |
| P-glycoprotein inhibitior | - | 0.4791 | 47.91% |
| P-glycoprotein substrate | - | 0.8056 | 80.56% |
| CYP3A4 substrate | + | 0.5096 | 50.96% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.5938 | 59.38% |
| CYP2C9 inhibition | - | 0.8187 | 81.87% |
| CYP2C19 inhibition | + | 0.5127 | 51.27% |
| CYP2D6 inhibition | - | 0.7683 | 76.83% |
| CYP1A2 inhibition | + | 0.7144 | 71.44% |
| CYP2C8 inhibition | + | 0.5080 | 50.80% |
| CYP inhibitory promiscuity | - | 0.8076 | 80.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.7084 | 70.84% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.6640 | 66.40% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9758 | 97.58% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4361 | 43.61% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.7538 | 75.38% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8114 | 81.14% |
| Acute Oral Toxicity (c) | III | 0.7141 | 71.41% |
| Estrogen receptor binding | + | 0.7482 | 74.82% |
| Androgen receptor binding | + | 0.8995 | 89.95% |
| Thyroid receptor binding | + | 0.5425 | 54.25% |
| Glucocorticoid receptor binding | - | 0.5476 | 54.76% |
| Aromatase binding | - | 0.5921 | 59.21% |
| PPAR gamma | + | 0.5822 | 58.22% |
| Honey bee toxicity | - | 0.9670 | 96.70% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6487 | 64.87% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.94% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.93% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.83% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.17% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.47% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.03% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.94% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.94% | 93.56% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.86% | 80.78% |
| CHEMBL3194 | P02766 | Transthyretin | 90.52% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.36% | 92.08% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.17% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.76% | 91.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.62% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.62% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.92% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.10% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163187225 |
| LOTUS | LTS0213203 |
| wikiData | Q105348282 |