Pseudellone C
| Internal ID | 567f5833-5d0c-4529-b6be-c348bde61c07 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2S)-2-[2,2-bis(1H-indol-3-yl)propanoylamino]-3-(1H-indol-3-yl)-N-methyl-3-oxopropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H27N5O3/c1-31(22-16-34-25-13-7-4-10-19(22)25,23-17-35-26-14-8-5-11-20(23)26)30(39)36-27(29(38)32-2)28(37)21-15-33-24-12-6-3-9-18(21)24/h3-17,27,33-35H,1-2H3,(H,32,38)(H,36,39)/t27-/m0/s1 |
| InChI Key | YYJAIURBLXTPFP-MHZLTWQESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H27N5O3 |
| Molecular Weight | 517.60 g/mol |
| Exact Mass | 517.21138974 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | - | 0.7661 | 76.61% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7402 | 74.02% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9787 | 97.87% |
| P-glycoprotein inhibitior | + | 0.7976 | 79.76% |
| P-glycoprotein substrate | - | 0.5849 | 58.49% |
| CYP3A4 substrate | + | 0.6094 | 60.94% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.5186 | 51.86% |
| CYP2C9 inhibition | - | 0.6028 | 60.28% |
| CYP2C19 inhibition | - | 0.6954 | 69.54% |
| CYP2D6 inhibition | - | 0.8888 | 88.88% |
| CYP1A2 inhibition | + | 0.5744 | 57.44% |
| CYP2C8 inhibition | - | 0.6583 | 65.83% |
| CYP inhibitory promiscuity | + | 0.6503 | 65.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.5811 | 58.11% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9476 | 94.76% |
| Skin irritation | - | 0.8313 | 83.13% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9009 | 90.09% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | - | 0.9258 | 92.58% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7594 | 75.94% |
| Acute Oral Toxicity (c) | III | 0.6902 | 69.02% |
| Estrogen receptor binding | + | 0.7620 | 76.20% |
| Androgen receptor binding | + | 0.7295 | 72.95% |
| Thyroid receptor binding | + | 0.7070 | 70.70% |
| Glucocorticoid receptor binding | + | 0.6761 | 67.61% |
| Aromatase binding | - | 0.6005 | 60.05% |
| PPAR gamma | + | 0.7333 | 73.33% |
| Honey bee toxicity | - | 0.8229 | 82.29% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.7040 | 70.40% |
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 | 94.39% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.95% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.94% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.24% | 94.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.94% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.15% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.70% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.90% | 92.67% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.48% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.65% | 97.50% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.60% | 81.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.07% | 93.03% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.56% | 83.10% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.21% | 95.50% |
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 | 122367407 |
| LOTUS | LTS0269258 |
| wikiData | Q105368666 |