(3S,3aR,6S,6aS)-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
| Internal ID | ece14d40-16ea-46e3-a164-08ec37d6dd52 |
| Taxonomy | Organoheterocyclic compounds > Furofurans > Isosorbides |
| IUPAC Name | (3S,3aR,6S,6aS)-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12Br2O8/c14-7-4(1-5(16)9(18)8(7)15)2-12(20)11(19)23-10-6(17)3-22-13(10,12)21/h1,6,10,16-18,20-21H,2-3H2/t6-,10+,12+,13-/m0/s1 |
| InChI Key | KYQGDJSJCJZIAX-SGJXIIODSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H12Br2O8 |
| Molecular Weight | 456.04 g/mol |
| Exact Mass | 455.88784 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,6S,6aS)-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/d7d45a40-8788-11ee-8472-270e3890fa4b.jpg "2D Structure of (3S,3aR,6S,6aS)-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9063 | 90.63% |
| Caco-2 | - | 0.8161 | 81.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5498 | 54.98% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7118 | 71.18% |
| P-glycoprotein inhibitior | - | 0.9440 | 94.40% |
| P-glycoprotein substrate | - | 0.7572 | 75.72% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.8184 | 81.84% |
| CYP3A4 inhibition | - | 0.8689 | 86.89% |
| CYP2C9 inhibition | - | 0.8725 | 87.25% |
| CYP2C19 inhibition | - | 0.8449 | 84.49% |
| CYP2D6 inhibition | - | 0.8936 | 89.36% |
| CYP1A2 inhibition | - | 0.8494 | 84.94% |
| CYP2C8 inhibition | - | 0.8216 | 82.16% |
| CYP inhibitory promiscuity | - | 0.8894 | 88.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9004 | 90.04% |
| Carcinogenicity (trinary) | Non-required | 0.3983 | 39.83% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.6411 | 64.11% |
| Skin irritation | - | 0.7303 | 73.03% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6768 | 67.68% |
| Micronuclear | + | 0.5051 | 50.51% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7435 | 74.35% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6108 | 61.08% |
| Acute Oral Toxicity (c) | III | 0.4726 | 47.26% |
| Estrogen receptor binding | + | 0.9065 | 90.65% |
| Androgen receptor binding | + | 0.7325 | 73.25% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6748 | 67.48% |
| Aromatase binding | + | 0.6417 | 64.17% |
| PPAR gamma | + | 0.7060 | 70.60% |
| Honey bee toxicity | - | 0.8204 | 82.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9343 | 93.43% |
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 | 99.75% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.15% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.43% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.44% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.32% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.44% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.08% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.04% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.53% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.32% | 89.63% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.01% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.39% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.78% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.44% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.04% | 100.00% |
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 | 14018440 |
| LOTUS | LTS0215776 |
| wikiData | Q105147859 |