(2S)-2-[(2R)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboxamide
| Internal ID | ab11532c-b72e-47ca-a52d-82066cdb5653 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxamides and derivatives |
| IUPAC Name | (2S)-2-[(2R)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28N2O3/c1-12(2)13(3)7-8-19(23,11-24-4)17-10-15-9-14(18(20)22)5-6-16(15)21-17/h5-6,9,17,21,23H,7-8,10-11H2,1-4H3,(H2,20,22)/t17-,19-/m0/s1 |
| InChI Key | OTZRBYNNRWOBRT-HKUYNNGSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H28N2O3 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.20999276 g/mol |
| Topological Polar Surface Area (TPSA) | 84.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2R)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/benzastatin-e.jpg "2D Structure of (2S)-2-[(2R)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.5142 | 51.42% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7041 | 70.41% |
| BSEP inhibitior | - | 0.7951 | 79.51% |
| P-glycoprotein inhibitior | - | 0.7285 | 72.85% |
| P-glycoprotein substrate | + | 0.6430 | 64.30% |
| CYP3A4 substrate | + | 0.5710 | 57.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7600 | 76.00% |
| CYP3A4 inhibition | - | 0.7362 | 73.62% |
| CYP2C9 inhibition | - | 0.7198 | 71.98% |
| CYP2C19 inhibition | - | 0.7372 | 73.72% |
| CYP2D6 inhibition | - | 0.8317 | 83.17% |
| CYP1A2 inhibition | - | 0.6849 | 68.49% |
| CYP2C8 inhibition | + | 0.5408 | 54.08% |
| CYP inhibitory promiscuity | - | 0.8443 | 84.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6266 | 62.66% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.7683 | 76.83% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6760 | 67.60% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.8218 | 82.18% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8797 | 87.97% |
| Acute Oral Toxicity (c) | III | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.6430 | 64.30% |
| Androgen receptor binding | + | 0.6631 | 66.31% |
| Thyroid receptor binding | + | 0.7698 | 76.98% |
| Glucocorticoid receptor binding | + | 0.5708 | 57.08% |
| Aromatase binding | - | 0.6584 | 65.84% |
| PPAR gamma | + | 0.6740 | 67.40% |
| Honey bee toxicity | - | 0.9099 | 90.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5752 | 57.52% |
| Fish aquatic toxicity | + | 0.8492 | 84.92% |
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 | 98.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 94.34% | 92.68% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.96% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.50% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.42% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.69% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.66% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.49% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.47% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.54% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.93% | 93.18% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.90% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.41% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.39% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.92% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.05% | 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 | 12195494 |
| LOTUS | LTS0119353 |
| wikiData | Q105199960 |