(R)-(-)-5-bromomellein
| Internal ID | 343f70e9-5f76-4390-912b-89ead801c748 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CC2=C(C=CC(=C2C(=O)O1)O)Br |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)Br |
| InChI | InChI=1S/C10H9BrO3/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,12H,4H2,1H3/t5-/m1/s1 |
| InChI Key | OAKDFQHJDRFNMW-RXMQYKEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9BrO3 |
| Molecular Weight | 257.08 g/mol |
| Exact Mass | 255.97351 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6498 | 64.98% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4956 | 49.56% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9332 | 93.32% |
| OATP1B3 inhibitior | + | 0.9788 | 97.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | - | 0.9655 | 96.55% |
| P-glycoprotein substrate | - | 0.9360 | 93.60% |
| CYP3A4 substrate | - | 0.5753 | 57.53% |
| CYP2C9 substrate | + | 0.6178 | 61.78% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.7617 | 76.17% |
| CYP2C9 inhibition | + | 0.6573 | 65.73% |
| CYP2C19 inhibition | - | 0.7552 | 75.52% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | + | 0.6289 | 62.89% |
| CYP2C8 inhibition | - | 0.9339 | 93.39% |
| CYP inhibitory promiscuity | - | 0.8146 | 81.46% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8333 | 83.33% |
| Carcinogenicity (trinary) | Non-required | 0.3712 | 37.12% |
| Eye corrosion | - | 0.9180 | 91.80% |
| Eye irritation | + | 0.9295 | 92.95% |
| Skin irritation | - | 0.5614 | 56.14% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7268 | 72.68% |
| Micronuclear | + | 0.6121 | 61.21% |
| Hepatotoxicity | + | 0.7908 | 79.08% |
| skin sensitisation | - | 0.7433 | 74.33% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4882 | 48.82% |
| Acute Oral Toxicity (c) | II | 0.3769 | 37.69% |
| Estrogen receptor binding | - | 0.4895 | 48.95% |
| Androgen receptor binding | + | 0.5193 | 51.93% |
| Thyroid receptor binding | - | 0.6592 | 65.92% |
| Glucocorticoid receptor binding | - | 0.5547 | 55.47% |
| Aromatase binding | - | 0.8882 | 88.82% |
| PPAR gamma | - | 0.5601 | 56.01% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9407 | 94.07% |
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 | 98.11% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.55% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.49% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.87% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.63% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.91% | 94.73% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.75% | 91.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.15% | 99.15% |
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 | 71623280 |
| LOTUS | LTS0203004 |
| wikiData | Q77309981 |