4-(4-Hydroxy-3-methyl-2-butenyl)tryptophan, (Z)-
| Internal ID | 79b87317-5989-4721-883e-18f9732dfb90 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives |
| IUPAC Name | (2S)-2-amino-3-[4-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1H-indol-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20N2O3/c1-10(9-19)5-6-11-3-2-4-14-15(11)12(8-18-14)7-13(17)16(20)21/h2-5,8,13,18-19H,6-7,9,17H2,1H3,(H,20,21)/b10-5-/t13-/m0/s1 |
| InChI Key | MVHFMLCRUSMGMX-PRFOUVDFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20N2O3 |
| Molecular Weight | 288.34 g/mol |
| Exact Mass | 288.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 99.30 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| UNII-I1Q3LXN0EV |
| 4-(4-Hydroxy-3-methyl-2-butenyl)tryptophan, (Z)- |
| L-Tryptophan, 4-(4-hydroxy-3-methyl-2-butenyl)-, (Z)- |
| 68331-52-2 |
| (Z)-4-(4-hydroxy-3-methyl-2-butenyl)tryptophan |
| Q27280259 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7970 | 79.70% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4423 | 44.23% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8475 | 84.75% |
| P-glycoprotein inhibitior | - | 0.9261 | 92.61% |
| P-glycoprotein substrate | - | 0.6910 | 69.10% |
| CYP3A4 substrate | - | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7616 | 76.16% |
| CYP3A4 inhibition | - | 0.9406 | 94.06% |
| CYP2C9 inhibition | - | 0.7996 | 79.96% |
| CYP2C19 inhibition | - | 0.8214 | 82.14% |
| CYP2D6 inhibition | - | 0.8289 | 82.89% |
| CYP1A2 inhibition | - | 0.6630 | 66.30% |
| CYP2C8 inhibition | - | 0.7380 | 73.80% |
| CYP inhibitory promiscuity | - | 0.8407 | 84.07% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6992 | 69.92% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9803 | 98.03% |
| Skin irritation | - | 0.7909 | 79.09% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5422 | 54.22% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6311 | 63.11% |
| skin sensitisation | - | 0.8434 | 84.34% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8852 | 88.52% |
| Acute Oral Toxicity (c) | III | 0.5212 | 52.12% |
| Estrogen receptor binding | + | 0.6736 | 67.36% |
| Androgen receptor binding | - | 0.6615 | 66.15% |
| Thyroid receptor binding | + | 0.5135 | 51.35% |
| Glucocorticoid receptor binding | + | 0.7732 | 77.32% |
| Aromatase binding | + | 0.5674 | 56.74% |
| PPAR gamma | + | 0.6056 | 60.56% |
| Honey bee toxicity | - | 0.9391 | 93.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9693 | 96.93% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.85% | 90.20% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.25% | 88.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.72% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.53% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.12% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.98% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.13% | 90.24% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.60% | 94.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.11% | 97.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.70% | 82.86% |
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 | 117587575 |
| LOTUS | LTS0221483 |
| wikiData | Q27280259 |