7-Bromo-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-ol
| Internal ID | b0cc6bff-0afd-42fa-b06c-60f914bdb8b1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 7-bromo-2-(3-hydroxy-4-methylpent-4-enyl)-2-methylchromen-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19BrO3/c1-10(2)13(18)5-7-16(3)6-4-11-8-14(19)12(17)9-15(11)20-16/h4,6,8-9,13,18-19H,1,5,7H2,2-3H3 |
| InChI Key | RPOGCBIGULLXEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19BrO3 |
| Molecular Weight | 339.22 g/mol |
| Exact Mass | 338.05176 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.6255 | 62.55% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4992 | 49.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7553 | 75.53% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.6381 | 63.81% |
| CYP3A4 substrate | + | 0.5715 | 57.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3764 | 37.64% |
| CYP3A4 inhibition | + | 0.6878 | 68.78% |
| CYP2C9 inhibition | + | 0.5230 | 52.30% |
| CYP2C19 inhibition | - | 0.6247 | 62.47% |
| CYP2D6 inhibition | - | 0.8247 | 82.47% |
| CYP1A2 inhibition | - | 0.5598 | 55.98% |
| CYP2C8 inhibition | - | 0.5971 | 59.71% |
| CYP inhibitory promiscuity | + | 0.6708 | 67.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8482 | 84.82% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.8491 | 84.91% |
| Skin irritation | - | 0.7056 | 70.56% |
| Skin corrosion | - | 0.8971 | 89.71% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4944 | 49.44% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6513 | 65.13% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6471 | 64.71% |
| Acute Oral Toxicity (c) | III | 0.5099 | 50.99% |
| Estrogen receptor binding | + | 0.6743 | 67.43% |
| Androgen receptor binding | - | 0.7621 | 76.21% |
| Thyroid receptor binding | + | 0.7553 | 75.53% |
| Glucocorticoid receptor binding | + | 0.8035 | 80.35% |
| Aromatase binding | + | 0.6371 | 63.71% |
| PPAR gamma | + | 0.7685 | 76.85% |
| Honey bee toxicity | - | 0.8766 | 87.66% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 99.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.95% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.56% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.49% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 87.14% | 89.76% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.07% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.23% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.06% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.05% | 85.14% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.23% | 96.37% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.17% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.26% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11089069 |
| LOTUS | LTS0160414 |
| wikiData | Q105242828 |