Raistrickindole A
| Internal ID | 524bb2d4-7fc4-4faa-870d-7c8aef3d9399 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,5S,8S,10S)-5-benzyl-10-hydroxy-2-oxa-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-triene-4,7-dione |
| SMILES (Canonical) | C1C2C(=O)NC(C(=O)N2OC3C1(C4=CC=CC=C4N3)O)CC5=CC=CC=C5 |
| SMILES (Isomeric) | C1[C@H]2C(=O)N[C@H](C(=O)N2O[C@@H]3[C@]1(C4=CC=CC=C4N3)O)CC5=CC=CC=C5 |
| InChI | InChI=1S/C20H19N3O4/c24-17-16-11-20(26)13-8-4-5-9-14(13)22-19(20)27-23(16)18(25)15(21-17)10-12-6-2-1-3-7-12/h1-9,15-16,19,22,26H,10-11H2,(H,21,24)/t15-,16-,19+,20-/m0/s1 |
| InChI Key | FDOLIMSWIVRVGO-FEHORTKBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H19N3O4 |
| Molecular Weight | 365.40 g/mol |
| Exact Mass | 365.13755610 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL4444980 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7021 | 70.21% |
| Caco-2 | - | 0.5186 | 51.86% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5447 | 54.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | - | 0.5937 | 59.37% |
| P-glycoprotein inhibitior | - | 0.6618 | 66.18% |
| P-glycoprotein substrate | - | 0.5868 | 58.68% |
| CYP3A4 substrate | + | 0.6138 | 61.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7966 | 79.66% |
| CYP3A4 inhibition | - | 0.7623 | 76.23% |
| CYP2C9 inhibition | - | 0.7768 | 77.68% |
| CYP2C19 inhibition | - | 0.8301 | 83.01% |
| CYP2D6 inhibition | - | 0.8846 | 88.46% |
| CYP1A2 inhibition | - | 0.8190 | 81.90% |
| CYP2C8 inhibition | - | 0.7186 | 71.86% |
| CYP inhibitory promiscuity | - | 0.7727 | 77.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5050 | 50.50% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9841 | 98.41% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5664 | 56.64% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6928 | 69.28% |
| skin sensitisation | - | 0.8520 | 85.20% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6448 | 64.48% |
| Acute Oral Toxicity (c) | III | 0.5718 | 57.18% |
| Estrogen receptor binding | + | 0.5643 | 56.43% |
| Androgen receptor binding | + | 0.7552 | 75.52% |
| Thyroid receptor binding | - | 0.6544 | 65.44% |
| Glucocorticoid receptor binding | - | 0.5307 | 53.07% |
| Aromatase binding | - | 0.5501 | 55.01% |
| PPAR gamma | + | 0.5330 | 53.30% |
| Honey bee toxicity | - | 0.9029 | 90.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4517 | 45.17% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.32% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.82% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.85% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.04% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.70% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.46% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.42% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720909 |
| LOTUS | LTS0180156 |
| wikiData | Q104993683 |