(3aR,6aR)-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-6a-methoxy-3,3a,5,6-tetrahydro-1H-pyrrolo[2,3-d]imidazol-2-one
| Internal ID | 5228aca6-879b-4ec5-be01-7df5f046960e |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | (3aR,6aR)-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-6a-methoxy-3,3a,5,6-tetrahydro-1H-pyrrolo[2,3-d]imidazol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H15Br2N3O4/c1-22-13-2-3-18(11(13)16-12(21)17-13)5-6-4-7(19)10(20)9(15)8(6)14/h4,11,19-20H,2-3,5H2,1H3,(H2,16,17,21)/t11-,13-/m1/s1 |
| InChI Key | CZVUEKRCLHMKIS-DGCLKSJQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H15Br2N3O4 |
| Molecular Weight | 437.08 g/mol |
| Exact Mass | 436.94088 g/mol |
| Topological Polar Surface Area (TPSA) | 94.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3aR,6aR)-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-6a-methoxy-3,3a,5,6-tetrahydro-1H-pyrrolo[2,3-d]imidazol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/colensolide-a.jpg "2D Structure of (3aR,6aR)-4-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-6a-methoxy-3,3a,5,6-tetrahydro-1H-pyrrolo[2,3-d]imidazol-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.5547 | 55.47% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5836 | 58.36% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7869 | 78.69% |
| P-glycoprotein inhibitior | - | 0.9297 | 92.97% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.7188 | 71.88% |
| CYP3A4 inhibition | - | 0.9002 | 90.02% |
| CYP2C9 inhibition | - | 0.7233 | 72.33% |
| CYP2C19 inhibition | - | 0.7035 | 70.35% |
| CYP2D6 inhibition | - | 0.7492 | 74.92% |
| CYP1A2 inhibition | - | 0.7399 | 73.99% |
| CYP2C8 inhibition | - | 0.8374 | 83.74% |
| CYP inhibitory promiscuity | - | 0.6580 | 65.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8332 | 83.32% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9923 | 99.23% |
| Skin irritation | - | 0.7563 | 75.63% |
| Skin corrosion | - | 0.9256 | 92.56% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6727 | 67.27% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5434 | 54.34% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7364 | 73.64% |
| Acute Oral Toxicity (c) | III | 0.6296 | 62.96% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | + | 0.7533 | 75.33% |
| Thyroid receptor binding | + | 0.6741 | 67.41% |
| Glucocorticoid receptor binding | + | 0.8428 | 84.28% |
| Aromatase binding | + | 0.6521 | 65.21% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.8549 | 85.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6995 | 69.95% |
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 | 99.64% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.24% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.65% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.63% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.85% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.89% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.46% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.53% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.94% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.80% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.45% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.30% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.73% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.64% | 94.42% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.63% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.88% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.86% | 85.14% |
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 | 44542976 |
| LOTUS | LTS0110648 |
| wikiData | Q104973231 |