Eudistomidin H
| Internal ID | b257438c-c66c-4d76-897a-ecf1185b1618 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (4S,5R)-4-benzyl-13-bromo-3,6-dimethyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24BrN3/c1-24-11-10-18-17-9-8-16(23)13-19(17)26-14-25(2)20(22(24)21(18)26)12-15-6-4-3-5-7-15/h3-9,13,20,22H,10-12,14H2,1-2H3/t20-,22+/m0/s1 |
| InChI Key | VMQMWTAVKZBXAC-RBBKRZOGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H24BrN3 |
| Molecular Weight | 410.30 g/mol |
| Exact Mass | 409.11536 g/mol |
| Topological Polar Surface Area (TPSA) | 11.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL1800680 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.8349 | 83.49% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5415 | 54.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6727 | 67.27% |
| P-glycoprotein inhibitior | + | 0.6701 | 67.01% |
| P-glycoprotein substrate | + | 0.5633 | 56.33% |
| CYP3A4 substrate | + | 0.6202 | 62.02% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.6716 | 67.16% |
| CYP3A4 inhibition | + | 0.6087 | 60.87% |
| CYP2C9 inhibition | - | 0.8357 | 83.57% |
| CYP2C19 inhibition | - | 0.6386 | 63.86% |
| CYP2D6 inhibition | + | 0.5368 | 53.68% |
| CYP1A2 inhibition | - | 0.6074 | 60.74% |
| CYP2C8 inhibition | + | 0.5148 | 51.48% |
| CYP inhibitory promiscuity | + | 0.7199 | 71.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7280 | 72.80% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9981 | 99.81% |
| Skin irritation | - | 0.7131 | 71.31% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9726 | 97.26% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9403 | 94.03% |
| Acute Oral Toxicity (c) | III | 0.6095 | 60.95% |
| Estrogen receptor binding | + | 0.7018 | 70.18% |
| Androgen receptor binding | + | 0.6548 | 65.48% |
| Thyroid receptor binding | + | 0.5762 | 57.62% |
| Glucocorticoid receptor binding | + | 0.6746 | 67.46% |
| Aromatase binding | + | 0.7252 | 72.52% |
| PPAR gamma | + | 0.6380 | 63.80% |
| Honey bee toxicity | - | 0.8570 | 85.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.82% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.44% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.68% | 93.40% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.28% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.85% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.71% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.50% | 93.81% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.47% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.30% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.10% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56659411 |
| LOTUS | LTS0107328 |
| wikiData | Q105289193 |