Hydrofurylmontagnetol
| Internal ID | 31a70c16-6465-47cb-a7b8-917617a4985f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2COCC2O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@@H]2COC[C@@H]2O)O)O |
| InChI | InChI=1S/C12H14O6/c1-6-2-7(13)3-8(14)11(6)12(16)18-10-5-17-4-9(10)15/h2-3,9-10,13-15H,4-5H2,1H3/t9-,10+/m0/s1 |
| InChI Key | QIBTYXYJQXVZSI-VHSXEESVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H14O6 |
| Molecular Weight | 254.24 g/mol |
| Exact Mass | 254.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| [(3R,4S)-4-hydroxyoxolan-3-yl] 2,4-dihydroxy-6-methylbenzoate |
| ((3R,4S)-4-hydroxyoxolan-3-yl) 2,4-dihydroxy-6-methylbenzoate |
| RefChem:147069 |
| CHEBI:214721 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8673 | 86.73% |
| Caco-2 | - | 0.5176 | 51.76% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7877 | 78.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9445 | 94.45% |
| P-glycoprotein inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein substrate | - | 0.8626 | 86.26% |
| CYP3A4 substrate | + | 0.5357 | 53.57% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.8695 | 86.95% |
| CYP2C9 inhibition | - | 0.8026 | 80.26% |
| CYP2C19 inhibition | - | 0.8097 | 80.97% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.7188 | 71.88% |
| CYP2C8 inhibition | - | 0.6412 | 64.12% |
| CYP inhibitory promiscuity | - | 0.7561 | 75.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5931 | 59.31% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.5457 | 54.57% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7685 | 76.85% |
| Micronuclear | - | 0.5327 | 53.27% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7816 | 78.16% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7412 | 74.12% |
| Acute Oral Toxicity (c) | III | 0.6575 | 65.75% |
| Estrogen receptor binding | + | 0.8591 | 85.91% |
| Androgen receptor binding | - | 0.5666 | 56.66% |
| Thyroid receptor binding | - | 0.5587 | 55.87% |
| Glucocorticoid receptor binding | - | 0.4776 | 47.76% |
| Aromatase binding | - | 0.6897 | 68.97% |
| PPAR gamma | + | 0.6741 | 67.41% |
| Honey bee toxicity | - | 0.8842 | 88.42% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7703 | 77.03% |
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 | 96.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.74% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.31% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.24% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.58% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.00% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.82% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.33% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.19% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590801 |
| LOTUS | LTS0020001 |
| wikiData | Q105221294 |