(2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one
| Internal ID | c9eec2df-fb10-4fb6-abec-55f065ea2c2c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2R,5S,6S)-5-(hydroxymethyl)-2-(1H-indol-3-yl)-6-(4-propoxyphenyl)morpholin-3-one |
| SMILES (Canonical) | CCCOC1=CC=C(C=C1)C2C(NC(=O)C(O2)C3=CNC4=CC=CC=C43)CO |
| SMILES (Isomeric) | CCCOC1=CC=C(C=C1)[C@H]2[C@@H](NC(=O)[C@H](O2)C3=CNC4=CC=CC=C43)CO |
| InChI | InChI=1S/C22H24N2O4/c1-2-11-27-15-9-7-14(8-10-15)20-19(13-25)24-22(26)21(28-20)17-12-23-18-6-4-3-5-16(17)18/h3-10,12,19-21,23,25H,2,11,13H2,1H3,(H,24,26)/t19-,20-,21+/m0/s1 |
| InChI Key | OGAWCPDFNFONNX-PCCBWWKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24N2O4 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 83.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.7717 | 77.17% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6277 | 62.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8297 | 82.97% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.7861 | 78.61% |
| BSEP inhibitior | + | 0.7544 | 75.44% |
| P-glycoprotein inhibitior | + | 0.7278 | 72.78% |
| P-glycoprotein substrate | - | 0.5697 | 56.97% |
| CYP3A4 substrate | + | 0.6494 | 64.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7729 | 77.29% |
| CYP3A4 inhibition | - | 0.6934 | 69.34% |
| CYP2C9 inhibition | - | 0.5977 | 59.77% |
| CYP2C19 inhibition | - | 0.7246 | 72.46% |
| CYP2D6 inhibition | - | 0.8586 | 85.86% |
| CYP1A2 inhibition | - | 0.5741 | 57.41% |
| CYP2C8 inhibition | + | 0.7213 | 72.13% |
| CYP inhibitory promiscuity | - | 0.5875 | 58.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6256 | 62.56% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9874 | 98.74% |
| Skin irritation | - | 0.8100 | 81.00% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7926 | 79.26% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8825 | 88.25% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6153 | 61.53% |
| Acute Oral Toxicity (c) | III | 0.6865 | 68.65% |
| Estrogen receptor binding | + | 0.5307 | 53.07% |
| Androgen receptor binding | + | 0.8668 | 86.68% |
| Thyroid receptor binding | - | 0.5612 | 56.12% |
| Glucocorticoid receptor binding | + | 0.6116 | 61.16% |
| Aromatase binding | + | 0.5886 | 58.86% |
| PPAR gamma | + | 0.7742 | 77.42% |
| Honey bee toxicity | - | 0.8437 | 84.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7994 | 79.94% |
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 | 98.27% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.36% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 94.23% | 92.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.93% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.81% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.44% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.12% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.97% | 93.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.51% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.44% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.81% | 99.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.81% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.76% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.32% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.08% | 91.49% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.81% | 95.71% |
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 | 163105349 |
| LOTUS | LTS0269656 |
| wikiData | Q104664597 |