Hemibastadinol 1
| Internal ID | 63ae0e90-5054-4145-bc09-9bb53b5f5c42 |
| Taxonomy | Benzenoids > Phenols > Halophenols > Bromophenols > O-bromophenols |
| IUPAC Name | (2S)-3-(3-bromo-4-hydroxyphenyl)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxypropanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H17Br2NO4/c18-12-7-10(1-3-14(12)21)5-6-20-17(24)16(23)9-11-2-4-15(22)13(19)8-11/h1-4,7-8,16,21-23H,5-6,9H2,(H,20,24)/t16-/m0/s1 |
| InChI Key | XDXWMGYLNXERJK-INIZCTEOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H17Br2NO4 |
| Molecular Weight | 459.10 g/mol |
| Exact Mass | 458.95038 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| (2S)-3-(3-bromo-4-hydroxyphenyl)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxypropanamide |
| (2S)-3-(3-bromo-4-hydroxyphenyl)-N-(2-(3-bromo-4-hydroxyphenyl)ethyl)-2-hydroxypropanamide |
| RefChem:145539 |
| 182806-09-3 |
| CHEMBL450387 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9065 | 90.65% |
| Caco-2 | - | 0.7802 | 78.02% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8060 | 80.60% |
| OATP2B1 inhibitior | - | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.9385 | 93.85% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4503 | 45.03% |
| P-glycoprotein inhibitior | - | 0.8965 | 89.65% |
| P-glycoprotein substrate | - | 0.5851 | 58.51% |
| CYP3A4 substrate | - | 0.5560 | 55.60% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.7497 | 74.97% |
| CYP3A4 inhibition | - | 0.6217 | 62.17% |
| CYP2C9 inhibition | - | 0.7562 | 75.62% |
| CYP2C19 inhibition | + | 0.5587 | 55.87% |
| CYP2D6 inhibition | - | 0.7813 | 78.13% |
| CYP1A2 inhibition | + | 0.5405 | 54.05% |
| CYP2C8 inhibition | - | 0.6620 | 66.20% |
| CYP inhibitory promiscuity | - | 0.5949 | 59.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7631 | 76.31% |
| Carcinogenicity (trinary) | Non-required | 0.6816 | 68.16% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7762 | 77.62% |
| Skin irritation | - | 0.7499 | 74.99% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7503 | 75.03% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6341 | 63.41% |
| skin sensitisation | - | 0.8163 | 81.63% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.9232 | 92.32% |
| Acute Oral Toxicity (c) | III | 0.7225 | 72.25% |
| Estrogen receptor binding | + | 0.6141 | 61.41% |
| Androgen receptor binding | + | 0.7911 | 79.11% |
| Thyroid receptor binding | + | 0.5364 | 53.64% |
| Glucocorticoid receptor binding | - | 0.6077 | 60.77% |
| Aromatase binding | + | 0.5298 | 52.98% |
| PPAR gamma | + | 0.6456 | 64.56% |
| Honey bee toxicity | - | 0.9180 | 91.80% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8138 | 81.38% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.52% | 90.71% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.23% | 89.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.00% | 99.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.59% | 97.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.31% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.70% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.81% | 98.75% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.43% | 96.37% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.00% | 89.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.97% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.64% | 97.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.26% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.12% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.99% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.61% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.43% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.07% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10389466 |
| LOTUS | LTS0156834 |
| wikiData | Q105326132 |