Isobutyrylvalindomycin
| Internal ID | 9e17c210-e890-4998-aa74-a46a1c92ca1b |
| 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] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31N3O3/c1-13(2)19(22-5)20(25)24-16(12-27-21(26)14(3)4)10-15-11-23-18-9-7-6-8-17(15)18/h6-9,11,13-14,16,19,22-23H,10,12H2,1-5H3,(H,24,25)/t16-,19-/m0/s1 |
| InChI Key | WHLPINMHMWSWLW-LPHOPBHVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H31N3O3 |
| Molecular Weight | 373.50 g/mol |
| Exact Mass | 373.23654186 g/mol |
| Topological Polar Surface Area (TPSA) | 83.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.6593 | 65.93% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6685 | 66.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8950 | 89.50% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7498 | 74.98% |
| P-glycoprotein inhibitior | - | 0.5832 | 58.32% |
| P-glycoprotein substrate | - | 0.5404 | 54.04% |
| CYP3A4 substrate | + | 0.6058 | 60.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7159 | 71.59% |
| CYP3A4 inhibition | - | 0.5183 | 51.83% |
| CYP2C9 inhibition | - | 0.8452 | 84.52% |
| CYP2C19 inhibition | - | 0.6359 | 63.59% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.7047 | 70.47% |
| CYP2C8 inhibition | - | 0.7290 | 72.90% |
| CYP inhibitory promiscuity | + | 0.5564 | 55.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6900 | 69.00% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9878 | 98.78% |
| Skin irritation | - | 0.8265 | 82.65% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8934 | 89.34% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5150 | 51.50% |
| skin sensitisation | - | 0.9063 | 90.63% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6269 | 62.69% |
| Acute Oral Toxicity (c) | III | 0.6130 | 61.30% |
| Estrogen receptor binding | + | 0.6583 | 65.83% |
| Androgen receptor binding | - | 0.5983 | 59.83% |
| Thyroid receptor binding | - | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | + | 0.6382 | 63.82% |
| Aromatase binding | + | 0.6191 | 61.91% |
| PPAR gamma | - | 0.5115 | 51.15% |
| Honey bee toxicity | - | 0.8538 | 85.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | + | 0.7272 | 72.72% |
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 | 97.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.89% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.52% | 98.59% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.64% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.87% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.16% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.39% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.80% | 83.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.62% | 97.21% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.87% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.82% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.12% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.97% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.80% | 97.50% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.51% | 95.56% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.17% | 95.48% |
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 | 139591558 |
| LOTUS | LTS0213080 |
| wikiData | Q105305408 |