B-5354b
| Internal ID | b01ba113-4a80-4fe2-9f6c-384789df5db4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters |
| IUPAC Name | [(2E,7E)-tetradeca-2,7-dienyl] 4-amino-3-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-21(24)18-14-15-19(22)20(23)17-18/h7-8,12-15,17,23H,2-6,9-11,16,22H2,1H3/b8-7+,13-12+ |
| InChI Key | WLYHWIFEWQXUPV-GEJAPMDVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H31NO3 |
| Molecular Weight | 345.50 g/mol |
| Exact Mass | 345.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| [(2E,7E)-Tetradeca-2,7-dienyl] 4-amino-3-hydroxybenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.6446 | 64.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7954 | 79.54% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8123 | 81.23% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5856 | 58.56% |
| P-glycoprotein inhibitior | - | 0.5059 | 50.59% |
| P-glycoprotein substrate | - | 0.7702 | 77.02% |
| CYP3A4 substrate | - | 0.5101 | 51.01% |
| CYP2C9 substrate | + | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.7449 | 74.49% |
| CYP3A4 inhibition | + | 0.5377 | 53.77% |
| CYP2C9 inhibition | - | 0.8277 | 82.77% |
| CYP2C19 inhibition | + | 0.5833 | 58.33% |
| CYP2D6 inhibition | - | 0.6976 | 69.76% |
| CYP1A2 inhibition | + | 0.7435 | 74.35% |
| CYP2C8 inhibition | + | 0.7475 | 74.75% |
| CYP inhibitory promiscuity | - | 0.6398 | 63.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7463 | 74.63% |
| Carcinogenicity (trinary) | Non-required | 0.6461 | 64.61% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.6204 | 62.04% |
| Skin irritation | - | 0.8136 | 81.36% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4324 | 43.24% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5747 | 57.47% |
| skin sensitisation | - | 0.6338 | 63.38% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6278 | 62.78% |
| Acute Oral Toxicity (c) | III | 0.7534 | 75.34% |
| Estrogen receptor binding | + | 0.8101 | 81.01% |
| Androgen receptor binding | + | 0.8183 | 81.83% |
| Thyroid receptor binding | - | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | + | 0.6032 | 60.32% |
| Aromatase binding | + | 0.6395 | 63.95% |
| PPAR gamma | + | 0.7107 | 71.07% |
| Honey bee toxicity | - | 0.9768 | 97.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7975 | 79.75% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.22% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.85% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.18% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.16% | 96.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.07% | 93.04% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.21% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.94% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.09% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.86% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 83.58% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.63% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.82% | 90.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.65% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.90% | 100.00% |
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 | 9863011 |
| LOTUS | LTS0223610 |
| wikiData | Q77564431 |