Rubrumline G
| Internal ID | 7d50c7cc-8e43-4c0e-8b48-f3da1ec5bb15 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | [(2S)-3-hydroxy-3-methyl-1-[2-(2-methylbut-3-en-2-yl)-3-[[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-5-yl]butan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H35N3O5/c1-8-25(4,5)22-18(13-20-24(32)27-14(2)23(31)29-20)17-11-16(9-10-19(17)28-22)12-21(26(6,7)33)34-15(3)30/h8-11,14,20-21,28,33H,1,12-13H2,2-7H3,(H,27,32)(H,29,31)/t14-,20-,21-/m0/s1 |
| InChI Key | MOKDBBWSLJPCNA-WVFSVQOHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H35N3O5 |
| Molecular Weight | 469.60 g/mol |
| Exact Mass | 469.25767123 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| CHEMBL3417727 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8726 | 87.26% |
| Caco-2 | - | 0.8236 | 82.36% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5485 | 54.85% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8280 | 82.80% |
| OATP1B3 inhibitior | + | 0.9198 | 91.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9209 | 92.09% |
| P-glycoprotein inhibitior | + | 0.6183 | 61.83% |
| P-glycoprotein substrate | + | 0.6828 | 68.28% |
| CYP3A4 substrate | + | 0.6604 | 66.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8452 | 84.52% |
| CYP3A4 inhibition | - | 0.7090 | 70.90% |
| CYP2C9 inhibition | - | 0.8063 | 80.63% |
| CYP2C19 inhibition | - | 0.7990 | 79.90% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.7478 | 74.78% |
| CYP2C8 inhibition | + | 0.6989 | 69.89% |
| CYP inhibitory promiscuity | - | 0.5275 | 52.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5475 | 54.75% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9648 | 96.48% |
| Skin irritation | - | 0.7767 | 77.67% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3689 | 36.89% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6285 | 62.85% |
| skin sensitisation | - | 0.8571 | 85.71% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7696 | 76.96% |
| Acute Oral Toxicity (c) | III | 0.5741 | 57.41% |
| Estrogen receptor binding | + | 0.6857 | 68.57% |
| Androgen receptor binding | + | 0.6463 | 64.63% |
| Thyroid receptor binding | + | 0.6778 | 67.78% |
| Glucocorticoid receptor binding | + | 0.6315 | 63.15% |
| Aromatase binding | + | 0.5659 | 56.59% |
| PPAR gamma | + | 0.7449 | 74.49% |
| Honey bee toxicity | - | 0.7805 | 78.05% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9386 | 93.86% |
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 | 99.22% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.04% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.69% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.20% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.93% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.68% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.51% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.88% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.71% | 98.59% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.50% | 89.34% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.43% | 97.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.46% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.40% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.14% | 91.19% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.61% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.12% | 85.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.43% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.15% | 96.90% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.00% | 91.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.91% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.80% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.23% | 92.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
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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| PubChem | 118734971 |
| LOTUS | LTS0016808 |
| wikiData | Q77372161 |