Bromomonilicin
| Internal ID | d3807682-de3b-44f6-8e25-94da4210b30a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | methyl (1S)-5-bromo-10-hydroxy-8-methyl-3,11-dioxo-1H-oxepino[4,3-b]chromene-1-carboxylate |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OC3=C(C2=O)C(OC(=O)C=C3Br)C(=O)OC)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](OC(=O)C=C3Br)C(=O)OC)O |
| InChI | InChI=1S/C16H11BrO7/c1-6-3-8(18)11-9(4-6)23-14-7(17)5-10(19)24-15(16(21)22-2)12(14)13(11)20/h3-5,15,18H,1-2H3/t15-/m0/s1 |
| InChI Key | GHGYPOFJBFBJIY-HNNXBMFYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H11BrO7 |
| Molecular Weight | 395.16 g/mol |
| Exact Mass | 393.96882 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| R58LU9OL45 |
| 101023-71-6 |
| 1H-Oxepino(4,3-b)(1)benzopyran-1-carboxylic acid, 5-bromo-3,11-dihydro-10-hydroxy-8-methyl-3,11-dioxo-, methyl ester, (+)- |
| UNII-R58LU9OL45 |
| BROMOMONILICIN, (+)- |
| Q27287807 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | + | 0.6833 | 68.33% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4573 | 45.73% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.8627 | 86.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5658 | 56.58% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6834 | 68.34% |
| CYP3A4 substrate | + | 0.6084 | 60.84% |
| CYP2C9 substrate | + | 0.6361 | 63.61% |
| CYP2D6 substrate | - | 0.8923 | 89.23% |
| CYP3A4 inhibition | + | 0.5638 | 56.38% |
| CYP2C9 inhibition | - | 0.6368 | 63.68% |
| CYP2C19 inhibition | + | 0.5471 | 54.71% |
| CYP2D6 inhibition | - | 0.7512 | 75.12% |
| CYP1A2 inhibition | - | 0.7986 | 79.86% |
| CYP2C8 inhibition | + | 0.4644 | 46.44% |
| CYP inhibitory promiscuity | - | 0.5629 | 56.29% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8633 | 86.33% |
| Carcinogenicity (trinary) | Danger | 0.7281 | 72.81% |
| Eye corrosion | - | 0.9626 | 96.26% |
| Eye irritation | - | 0.5245 | 52.45% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | + | 0.6436 | 64.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5842 | 58.42% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6391 | 63.91% |
| skin sensitisation | - | 0.8063 | 80.63% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7162 | 71.62% |
| Acute Oral Toxicity (c) | II | 0.4415 | 44.15% |
| Estrogen receptor binding | + | 0.7542 | 75.42% |
| Androgen receptor binding | + | 0.8208 | 82.08% |
| Thyroid receptor binding | - | 0.6435 | 64.35% |
| Glucocorticoid receptor binding | + | 0.6603 | 66.03% |
| Aromatase binding | - | 0.5336 | 53.36% |
| PPAR gamma | + | 0.6455 | 64.55% |
| Honey bee toxicity | - | 0.8378 | 83.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 98.10% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.76% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.77% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.05% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.59% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.90% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.45% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.90% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.75% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.77% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.79% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.68% | 94.80% |
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 | 92471709 |
| LOTUS | LTS0255481 |
| wikiData | Q27287807 |