2-(5-((1E)-3-methylbuta-1,3-dien-1-yl)-1H-indol-3-yl)ethanol
| Internal ID | 392b732d-dbb8-4c20-8347-63211b3a7443 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 2-[5-[(1E)-3-methylbuta-1,3-dienyl]-1H-indol-3-yl]ethanol |
| SMILES (Canonical) | CC(=C)C=CC1=CC2=C(C=C1)NC=C2CCO |
| SMILES (Isomeric) | CC(=C)/C=C/C1=CC2=C(C=C1)NC=C2CCO |
| InChI | InChI=1S/C15H17NO/c1-11(2)3-4-12-5-6-15-14(9-12)13(7-8-17)10-16-15/h3-6,9-10,16-17H,1,7-8H2,2H3/b4-3+ |
| InChI Key | BJEPNPZEOVTCFL-ONEGZZNKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H17NO |
| Molecular Weight | 227.30 g/mol |
| Exact Mass | 227.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 2-{5-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}ethanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.5183 | 51.83% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5351 | 53.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9054 | 90.54% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5851 | 58.51% |
| P-glycoprotein inhibitior | - | 0.9662 | 96.62% |
| P-glycoprotein substrate | - | 0.6867 | 68.67% |
| CYP3A4 substrate | - | 0.5371 | 53.71% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.7028 | 70.28% |
| CYP3A4 inhibition | - | 0.6550 | 65.50% |
| CYP2C9 inhibition | + | 0.5092 | 50.92% |
| CYP2C19 inhibition | + | 0.5130 | 51.30% |
| CYP2D6 inhibition | - | 0.7384 | 73.84% |
| CYP1A2 inhibition | + | 0.6672 | 66.72% |
| CYP2C8 inhibition | - | 0.6441 | 64.41% |
| CYP inhibitory promiscuity | + | 0.5300 | 53.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.5951 | 59.51% |
| Skin irritation | - | 0.7404 | 74.04% |
| Skin corrosion | - | 0.9027 | 90.27% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8401 | 84.01% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | - | 0.6792 | 67.92% |
| skin sensitisation | - | 0.7246 | 72.46% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7968 | 79.68% |
| Acute Oral Toxicity (c) | III | 0.7094 | 70.94% |
| Estrogen receptor binding | + | 0.5939 | 59.39% |
| Androgen receptor binding | - | 0.6783 | 67.83% |
| Thyroid receptor binding | + | 0.6554 | 65.54% |
| Glucocorticoid receptor binding | - | 0.5136 | 51.36% |
| Aromatase binding | + | 0.6222 | 62.22% |
| PPAR gamma | + | 0.8709 | 87.09% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5704 | 57.04% |
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 | 99.29% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.30% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.91% | 89.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.57% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.27% | 89.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.92% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.69% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.16% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.91% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.89% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.02% | 98.59% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 83.04% | 95.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.02% | 93.99% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 80.75% | 89.49% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.04% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90675402 |
| LOTUS | LTS0214550 |
| wikiData | Q104937018 |