[2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]-1H-indol-4-yl]methanol
| Internal ID | 85a606c2-ee24-4f37-a275-3f949f6efaae |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | [2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]-1H-indol-4-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20N2O/c1-12-9-17-14(5-3-7-18(17)21-12)10-16-13(2)22-19-8-4-6-15(11-23)20(16)19/h3-9,21-23H,10-11H2,1-2H3 |
| InChI Key | CMYNQPQCELERKL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20N2O |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.157563266 g/mol |
| Topological Polar Surface Area (TPSA) | 51.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 4-Hydroxymethyl-3-[(2-methyl-4-indolyl)-methyl]-2- methylindole |
| {2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]-1H-indol-4-yl}methanol |
| InChI=1/C20H20N2O/c1-12-9-17-14(5-3-7-18(17)21-12)10-16-13(2)22-19-8-4-6-15(11-23)20(16)19/h3-9,21-23H,10-11H2,1-2H |
![2D Structure of [2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]-1H-indol-4-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/1h-indole-4-methanol-2-methyl-3-2-methyl-1h-indol-4-ylmethyl-.jpg "2D Structure of [2-methyl-3-[(2-methyl-1H-indol-4-yl)methyl]-1H-indol-4-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6954 | 69.54% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.7665 | 76.65% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8974 | 89.74% |
| P-glycoprotein inhibitior | - | 0.5529 | 55.29% |
| P-glycoprotein substrate | - | 0.7291 | 72.91% |
| CYP3A4 substrate | + | 0.5258 | 52.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3758 | 37.58% |
| CYP3A4 inhibition | + | 0.7040 | 70.40% |
| CYP2C9 inhibition | + | 0.5534 | 55.34% |
| CYP2C19 inhibition | + | 0.8127 | 81.27% |
| CYP2D6 inhibition | + | 0.5614 | 56.14% |
| CYP1A2 inhibition | + | 0.8582 | 85.82% |
| CYP2C8 inhibition | + | 0.5149 | 51.49% |
| CYP inhibitory promiscuity | + | 0.7521 | 75.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6798 | 67.98% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | - | 0.7930 | 79.30% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6817 | 68.17% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6278 | 62.78% |
| skin sensitisation | - | 0.8212 | 82.12% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9162 | 91.62% |
| Acute Oral Toxicity (c) | III | 0.4967 | 49.67% |
| Estrogen receptor binding | + | 0.8634 | 86.34% |
| Androgen receptor binding | + | 0.5966 | 59.66% |
| Thyroid receptor binding | + | 0.7197 | 71.97% |
| Glucocorticoid receptor binding | + | 0.7822 | 78.22% |
| Aromatase binding | + | 0.7745 | 77.45% |
| PPAR gamma | + | 0.7792 | 77.92% |
| Honey bee toxicity | - | 0.9309 | 93.09% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8920 | 89.20% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.56% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.36% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.26% | 91.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.56% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.45% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.67% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.25% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.09% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.71% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 638843 |
| LOTUS | LTS0237348 |
| wikiData | Q77496762 |