Methylrhodomelol
| Internal ID | 9c630f45-fca1-483f-87c9-e381f27706c8 |
| Taxonomy | Organoheterocyclic compounds > Furofurans > Isosorbides |
| IUPAC Name | 6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-3,6a-dihydroxy-6-methoxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one |
| SMILES (Canonical) | COC1(C(=O)OC2C1(OCC2O)O)CC3=CC(=C(C(=C3Br)Br)O)O |
| SMILES (Isomeric) | COC1(C(=O)OC2C1(OCC2O)O)CC3=CC(=C(C(=C3Br)Br)O)O |
| InChI | InChI=1S/C14H14Br2O8/c1-22-13(3-5-2-6(17)10(19)9(16)8(5)15)12(20)24-11-7(18)4-23-14(11,13)21/h2,7,11,17-19,21H,3-4H2,1H3 |
| InChI Key | QUEJCPPCMOGGFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14Br2O8 |
| Molecular Weight | 470.06 g/mol |
| Exact Mass | 469.90349 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| NSC615491 |
| 100676-08-2 |
| Methyl rhodomelol |
| DTXSID20326779 |
| NSC-615491 |
| 6-[(2,3-dibromo-4,5-dihydroxy-phenyl)methyl]-3,6a-dihydroxy-6-methoxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9400 | 94.00% |
| Caco-2 | - | 0.6425 | 64.25% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5323 | 53.23% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5827 | 58.27% |
| P-glycoprotein inhibitior | - | 0.9179 | 91.79% |
| P-glycoprotein substrate | - | 0.6660 | 66.60% |
| CYP3A4 substrate | + | 0.6212 | 62.12% |
| CYP2C9 substrate | - | 0.8026 | 80.26% |
| CYP2D6 substrate | - | 0.8148 | 81.48% |
| CYP3A4 inhibition | - | 0.9034 | 90.34% |
| CYP2C9 inhibition | - | 0.8075 | 80.75% |
| CYP2C19 inhibition | - | 0.8100 | 81.00% |
| CYP2D6 inhibition | - | 0.8891 | 88.91% |
| CYP1A2 inhibition | - | 0.7869 | 78.69% |
| CYP2C8 inhibition | - | 0.7293 | 72.93% |
| CYP inhibitory promiscuity | - | 0.8216 | 82.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9004 | 90.04% |
| Carcinogenicity (trinary) | Non-required | 0.4161 | 41.61% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.7426 | 74.26% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6621 | 66.21% |
| Micronuclear | - | 0.5708 | 57.08% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7884 | 78.84% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6107 | 61.07% |
| Acute Oral Toxicity (c) | III | 0.5335 | 53.35% |
| Estrogen receptor binding | + | 0.9176 | 91.76% |
| Androgen receptor binding | + | 0.7434 | 74.34% |
| Thyroid receptor binding | + | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | + | 0.7051 | 70.51% |
| Aromatase binding | + | 0.6906 | 69.06% |
| PPAR gamma | + | 0.6255 | 62.55% |
| Honey bee toxicity | - | 0.8637 | 86.37% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9472 | 94.72% |
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 | 99.74% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.69% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.33% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.50% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.54% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.84% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.29% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.99% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.50% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.85% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.78% | 93.99% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.77% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.36% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.44% | 91.07% |
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 | 357300 |
| LOTUS | LTS0252807 |
| wikiData | Q82087989 |