Eudistomin E
| Internal ID | 7278e992-26b7-4057-a0f1-31c201afc86e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (2S,3S)-3-amino-13-bromo-7-oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-14-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16BrN3O2S/c15-12-10(19)2-1-9-11(12)7-3-4-18-14(13(7)17-9)8(16)5-21-6-20-18/h1-2,8,14,17,19H,3-6,16H2/t8-,14+/m1/s1 |
| InChI Key | CWYSYORNQMPRTH-CLAHSXSESA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C14H16BrN3O2S |
| Molecular Weight | 370.27 g/mol |
| Exact Mass | 369.01466 g/mol |
| Topological Polar Surface Area (TPSA) | 99.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 88704-51-2 |
| (2S,3S)-3-amino-13-bromo-7-oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-14-ol |
| CHEMBL510254 |
| DTXSID401008308 |
| NSC722497 |
| NSC-722497 |
| (1,6,2)Oxathiazepino(2',3':1,2)pyrido(3,4-b)indol-10-ol, 1-amino-9-bromo-1,2,7,8,13,13b-hexahydro-, (1S-trans)- |
| 1-Amino-9-bromo-1,2,7,8,13,13b-hexahydro-4H-[1,6,2]oxathiazepino[2',3':1,2]pyrido[3,4-b]indol-10-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.5076 | 50.76% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4343 | 43.43% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6327 | 63.27% |
| P-glycoprotein inhibitior | - | 0.8960 | 89.60% |
| P-glycoprotein substrate | - | 0.6205 | 62.05% |
| CYP3A4 substrate | + | 0.5375 | 53.75% |
| CYP2C9 substrate | - | 0.5916 | 59.16% |
| CYP2D6 substrate | + | 0.3865 | 38.65% |
| CYP3A4 inhibition | + | 0.7206 | 72.06% |
| CYP2C9 inhibition | - | 0.6613 | 66.13% |
| CYP2C19 inhibition | - | 0.5520 | 55.20% |
| CYP2D6 inhibition | - | 0.7350 | 73.50% |
| CYP1A2 inhibition | + | 0.5298 | 52.98% |
| CYP2C8 inhibition | + | 0.5964 | 59.64% |
| CYP inhibitory promiscuity | + | 0.7292 | 72.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5207 | 52.07% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9925 | 99.25% |
| Skin irritation | - | 0.7360 | 73.60% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7835 | 78.35% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8209 | 82.09% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8913 | 89.13% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.5489 | 54.89% |
| Androgen receptor binding | + | 0.7698 | 76.98% |
| Thyroid receptor binding | + | 0.5617 | 56.17% |
| Glucocorticoid receptor binding | + | 0.7356 | 73.56% |
| Aromatase binding | + | 0.5785 | 57.85% |
| PPAR gamma | + | 0.7804 | 78.04% |
| Honey bee toxicity | - | 0.8728 | 87.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7609 | 76.09% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.73% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.44% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.32% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.15% | 92.94% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.50% | 91.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.08% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.53% | 93.40% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 89.34% | 80.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.71% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.83% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.51% | 99.15% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.35% | 95.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.69% | 89.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.30% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.62% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.94% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.94% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 128900 |
| LOTUS | LTS0170790 |
| wikiData | Q83004723 |