Propionylvalindomycin
| Internal ID | 2ab44564-bad8-450e-9020-57f680efada3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propyl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H29N3O3/c1-5-18(24)26-12-15(23-20(25)19(21-4)13(2)3)10-14-11-22-17-9-7-6-8-16(14)17/h6-9,11,13,15,19,21-22H,5,10,12H2,1-4H3,(H,23,25)/t15-,19-/m0/s1 |
| InChI Key | YYPQWZQXPTVJCT-KXBFYZLASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H29N3O3 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.22089180 g/mol |
| Topological Polar Surface Area (TPSA) | 83.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.6137 | 61.37% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6927 | 69.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8505 | 85.05% |
| P-glycoprotein inhibitior | - | 0.5136 | 51.36% |
| P-glycoprotein substrate | + | 0.5594 | 55.94% |
| CYP3A4 substrate | + | 0.6181 | 61.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7159 | 71.59% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7850 | 78.50% |
| CYP2C19 inhibition | - | 0.6389 | 63.89% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.7173 | 71.73% |
| CYP2C8 inhibition | - | 0.6336 | 63.36% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6727 | 67.27% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9915 | 99.15% |
| Skin irritation | - | 0.8320 | 83.20% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9421 | 94.21% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5300 | 53.00% |
| skin sensitisation | - | 0.9008 | 90.08% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7984 | 79.84% |
| Acute Oral Toxicity (c) | III | 0.6303 | 63.03% |
| Estrogen receptor binding | - | 0.5337 | 53.37% |
| Androgen receptor binding | - | 0.7229 | 72.29% |
| Thyroid receptor binding | - | 0.5735 | 57.35% |
| Glucocorticoid receptor binding | + | 0.5468 | 54.68% |
| Aromatase binding | + | 0.5232 | 52.32% |
| PPAR gamma | - | 0.4926 | 49.26% |
| Honey bee toxicity | - | 0.8528 | 85.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.8261 | 82.61% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.86% | 90.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.32% | 83.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.18% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.77% | 98.59% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.52% | 97.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.34% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.63% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.30% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.09% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.44% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.57% | 95.71% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.23% | 89.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.11% | 93.03% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.07% | 95.48% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.01% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591557 |
| LOTUS | LTS0234650 |
| wikiData | Q105368835 |