4-(3-bromo-4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
| Internal ID | 4efbcccd-6415-4b38-93b9-fcc97f69ef49 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 4-(3-bromo-4-hydroxyphenyl)-7-(1H-indol-3-ylmethyl)-3-methoxy-8,10,13,15,17,18-hexamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H45BrN4O7/c1-19-14-20(2)23(5)48-36(46)32(47-7)31(24-12-13-30(42)27(37)16-24)40-34(44)29(17-25-18-38-28-11-9-8-10-26(25)28)41(6)35(45)22(4)39-33(43)21(3)15-19/h8-14,16,18,20-23,29,31-32,38,42H,15,17H2,1-7H3,(H,39,43)(H,40,44) |
| InChI Key | MMYOACDNFOZOJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H45BrN4O7 |
| Molecular Weight | 725.70 g/mol |
| Exact Mass | 724.24716 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9609 | 96.09% |
| Caco-2 | - | 0.8245 | 82.45% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.3337 | 33.37% |
| OATP2B1 inhibitior | + | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8029 | 80.29% |
| OATP1B3 inhibitior | + | 0.9187 | 91.87% |
| MATE1 inhibitior | - | 0.7835 | 78.35% |
| OCT2 inhibitior | - | 0.9044 | 90.44% |
| BSEP inhibitior | + | 0.9890 | 98.90% |
| P-glycoprotein inhibitior | + | 0.8235 | 82.35% |
| P-glycoprotein substrate | + | 0.7295 | 72.95% |
| CYP3A4 substrate | + | 0.7363 | 73.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8259 | 82.59% |
| CYP3A4 inhibition | + | 0.5930 | 59.30% |
| CYP2C9 inhibition | - | 0.5823 | 58.23% |
| CYP2C19 inhibition | - | 0.5973 | 59.73% |
| CYP2D6 inhibition | - | 0.8423 | 84.23% |
| CYP1A2 inhibition | - | 0.7419 | 74.19% |
| CYP2C8 inhibition | + | 0.6951 | 69.51% |
| CYP inhibitory promiscuity | + | 0.7835 | 78.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8410 | 84.10% |
| Carcinogenicity (trinary) | Danger | 0.4255 | 42.55% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9362 | 93.62% |
| Skin irritation | - | 0.7798 | 77.98% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6741 | 67.41% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6584 | 65.84% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8739 | 87.39% |
| Acute Oral Toxicity (c) | III | 0.5881 | 58.81% |
| Estrogen receptor binding | + | 0.7935 | 79.35% |
| Androgen receptor binding | + | 0.7251 | 72.51% |
| Thyroid receptor binding | + | 0.6563 | 65.63% |
| Glucocorticoid receptor binding | + | 0.7911 | 79.11% |
| Aromatase binding | + | 0.5352 | 53.52% |
| PPAR gamma | + | 0.7813 | 78.13% |
| Honey bee toxicity | - | 0.7266 | 72.66% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 99.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.71% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.68% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.57% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.78% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.33% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.33% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.06% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.37% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.18% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.73% | 89.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 89.59% | 96.39% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.94% | 92.12% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.48% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.08% | 90.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.15% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.56% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.43% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.77% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.67% | 93.03% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.08% | 94.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.85% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.78% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.58% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.41% | 94.45% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.28% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.45% | 92.62% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.24% | 98.57% |
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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| There are no matching plants. |
| PubChem | 163062700 |
| LOTUS | LTS0148782 |
| wikiData | Q105339939 |