[4-methyl-2-(2-methylhexa-2,4-dienoylamino)pentyl] 2-(1H-indol-3-yl)acetate
| Internal ID | 42394b51-a4c0-4fb4-8368-51f33822a413 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives > Indole-3-acetic acid derivatives |
| IUPAC Name | [4-methyl-2-(2-methylhexa-2,4-dienoylamino)pentyl] 2-(1H-indol-3-yl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30N2O3/c1-5-6-9-17(4)23(27)25-19(12-16(2)3)15-28-22(26)13-18-14-24-21-11-8-7-10-20(18)21/h5-11,14,16,19,24H,12-13,15H2,1-4H3,(H,25,27) |
| InChI Key | XAFLMOKLZWDATP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O3 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.22564282 g/mol |
| Topological Polar Surface Area (TPSA) | 71.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [4-methyl-2-(2-methylhexa-2,4-dienoylamino)pentyl] 2-(1H-indol-3-yl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-methyl-2-2-methylhexa-24-dienoylaminopentyl-2-1h-indol-3-ylacetate.jpg "2D Structure of [4-methyl-2-(2-methylhexa-2,4-dienoylamino)pentyl] 2-(1H-indol-3-yl)acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.5705 | 57.05% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6907 | 69.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9779 | 97.79% |
| P-glycoprotein inhibitior | + | 0.7459 | 74.59% |
| P-glycoprotein substrate | + | 0.6460 | 64.60% |
| CYP3A4 substrate | + | 0.6523 | 65.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | + | 0.6045 | 60.45% |
| CYP2C9 inhibition | - | 0.6086 | 60.86% |
| CYP2C19 inhibition | + | 0.5450 | 54.50% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.6803 | 68.03% |
| CYP2C8 inhibition | - | 0.6858 | 68.58% |
| CYP inhibitory promiscuity | + | 0.8448 | 84.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9825 | 98.25% |
| Skin irritation | - | 0.8136 | 81.36% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9817 | 98.17% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7484 | 74.84% |
| Acute Oral Toxicity (c) | III | 0.6111 | 61.11% |
| Estrogen receptor binding | - | 0.5465 | 54.65% |
| Androgen receptor binding | - | 0.6975 | 69.75% |
| Thyroid receptor binding | + | 0.5910 | 59.10% |
| Glucocorticoid receptor binding | - | 0.4719 | 47.19% |
| Aromatase binding | - | 0.5646 | 56.46% |
| PPAR gamma | + | 0.5424 | 54.24% |
| Honey bee toxicity | - | 0.8175 | 81.75% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 | 99.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.29% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 93.72% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.46% | 94.73% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 86.91% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.00% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.28% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.08% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.05% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.85% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.42% | 94.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.61% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.43% | 92.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.08% | 97.21% |
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 | 162815363 |
| LOTUS | LTS0088104 |
| wikiData | Q104200796 |