Acetylvalindolmycin
| Internal ID | 20362ef0-2033-40e6-be9a-d6adc0de82b4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives |
| IUPAC Name | [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propyl] acetate |
| SMILES (Canonical) | CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)COC(=O)C)NC |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)COC(=O)C)NC |
| InChI | InChI=1S/C19H27N3O3/c1-12(2)18(20-4)19(24)22-15(11-25-13(3)23)9-14-10-21-17-8-6-5-7-16(14)17/h5-8,10,12,15,18,20-21H,9,11H2,1-4H3,(H,22,24)/t15-,18-/m0/s1 |
| InChI Key | ORZNHOJERHAKCE-YJBOKZPZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H27N3O3 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 83.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| [(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propyl] acetate |
| ((2S)-3-(1H-indol-3-yl)-2-(((2S)-3-methyl-2-(methylamino)butanoyl)amino)propyl) acetate |
| (2S)-N-((2S)-1-(Acetyloxy)-3-(1H-indol-3-yl)propan-2-yl)-3-methyl-2-(methylamino)butanimidate |
| (2S)-N-[(2S)-1-(Acetyloxy)-3-(1H-indol-3-yl)propan-2-yl]-3-methyl-2-(methylamino)butanimidate |
| RefChem:109212 |
| CHEBI:219887 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.7155 | 71.55% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6457 | 64.57% |
| P-glycoprotein inhibitior | - | 0.6874 | 68.74% |
| P-glycoprotein substrate | + | 0.5130 | 51.30% |
| CYP3A4 substrate | + | 0.6083 | 60.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7159 | 71.59% |
| CYP3A4 inhibition | - | 0.5604 | 56.04% |
| CYP2C9 inhibition | - | 0.8703 | 87.03% |
| CYP2C19 inhibition | - | 0.5543 | 55.43% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.5861 | 58.61% |
| CYP2C8 inhibition | - | 0.7652 | 76.52% |
| CYP inhibitory promiscuity | - | 0.5761 | 57.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7206 | 72.06% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9908 | 99.08% |
| Skin irritation | - | 0.8095 | 80.95% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8733 | 87.33% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5225 | 52.25% |
| skin sensitisation | - | 0.9046 | 90.46% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6069 | 60.69% |
| Estrogen receptor binding | - | 0.4815 | 48.15% |
| Androgen receptor binding | - | 0.6853 | 68.53% |
| Thyroid receptor binding | - | 0.5763 | 57.63% |
| Glucocorticoid receptor binding | - | 0.5671 | 56.71% |
| Aromatase binding | - | 0.5259 | 52.59% |
| PPAR gamma | - | 0.6704 | 67.04% |
| Honey bee toxicity | - | 0.8458 | 84.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6849 | 68.49% |
| Fish aquatic toxicity | + | 0.8148 | 81.48% |
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 | 98.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.15% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.55% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.53% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.89% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.77% | 98.59% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.05% | 97.21% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.80% | 83.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.04% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.59% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.27% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.06% | 89.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.51% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.56% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.11% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.97% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.78% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15737013 |
| LOTUS | LTS0036626 |
| wikiData | Q105198590 |