[(E)-Dodec-5-enyl] 4-amino-3-hydroxybenzoate
| Internal ID | 897902b0-63f8-4046-ab1e-0344c5d9f0a5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | [(E)-dodec-5-enyl] 4-amino-3-hydroxybenzoate |
| SMILES (Canonical) | CCCCCCC=CCCCCOC(=O)C1=CC(=C(C=C1)N)O |
| SMILES (Isomeric) | CCCCCC/C=C/CCCCOC(=O)C1=CC(=C(C=C1)N)O |
| InChI | InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h7-8,12-13,15,21H,2-6,9-11,14,20H2,1H3/b8-7+ |
| InChI Key | VQINXDJJUFXHFW-BQYQJAHWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H29NO3 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| RefChem:916634 |
| B 5354a |
| 207570-66-9 |
| [(E)-Dodec-5-enyl] 4-amino-3-hydroxybenzoate |
| SCHEMBL29646216 |
| CHEBI:222660 |
![2D Structure of [(E)-Dodec-5-enyl] 4-amino-3-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e-dodec-5-enyl-4-amino-3-hydroxybenzoate.jpg "2D Structure of [(E)-Dodec-5-enyl] 4-amino-3-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.5269 | 52.69% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7794 | 77.94% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5533 | 55.33% |
| P-glycoprotein inhibitior | - | 0.6588 | 65.88% |
| P-glycoprotein substrate | - | 0.7735 | 77.35% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.7449 | 74.49% |
| CYP3A4 inhibition | + | 0.5681 | 56.81% |
| CYP2C9 inhibition | - | 0.8569 | 85.69% |
| CYP2C19 inhibition | + | 0.6396 | 63.96% |
| CYP2D6 inhibition | - | 0.7152 | 71.52% |
| CYP1A2 inhibition | + | 0.7527 | 75.27% |
| CYP2C8 inhibition | + | 0.7285 | 72.85% |
| CYP inhibitory promiscuity | - | 0.6836 | 68.36% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7623 | 76.23% |
| Carcinogenicity (trinary) | Non-required | 0.6599 | 65.99% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.5431 | 54.31% |
| Skin irritation | - | 0.8265 | 82.65% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6502 | 65.02% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6247 | 62.47% |
| skin sensitisation | - | 0.6417 | 64.17% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6512 | 65.12% |
| Acute Oral Toxicity (c) | III | 0.7459 | 74.59% |
| Estrogen receptor binding | + | 0.9224 | 92.24% |
| Androgen receptor binding | + | 0.8673 | 86.73% |
| Thyroid receptor binding | + | 0.6362 | 63.62% |
| Glucocorticoid receptor binding | + | 0.7178 | 71.78% |
| Aromatase binding | + | 0.5887 | 58.87% |
| PPAR gamma | + | 0.8290 | 82.90% |
| Honey bee toxicity | - | 0.9798 | 97.98% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7578 | 75.78% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 98.70% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.97% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.97% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.23% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 89.41% | 93.04% |
| CHEMBL3194 | P02766 | Transthyretin | 87.42% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.01% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.81% | 94.42% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.85% | 80.78% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.18% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.14% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.09% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.59% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.81% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.71% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.56% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9905128 |
| LOTUS | LTS0032570 |
| wikiData | Q105379251 |