5-dihydro-4-formyl-6-hydroxy-2-hydroxymethyl-6-methyl-2H-pyran
| Internal ID | d6bd1e3b-c787-4c3c-86e8-3ced6a5aefd6 |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | 6-hydroxy-2-(hydroxymethyl)-6-methyl-2,5-dihydropyran-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12O4/c1-8(11)3-6(4-9)2-7(5-10)12-8/h2,4,7,10-11H,3,5H2,1H3 |
| InChI Key | XZXSLVCIAIRQCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H12O4 |
| Molecular Weight | 172.18 g/mol |
| Exact Mass | 172.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 5-dihydro-4-formyl-6-hydroxy-2-hydroxymethyl-6-methyl-2H-pyran |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7555 | 75.55% |
| Caco-2 | + | 0.7081 | 70.81% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7932 | 79.32% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.7812 | 78.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | - | 0.9780 | 97.80% |
| P-glycoprotein substrate | - | 0.9096 | 90.96% |
| CYP3A4 substrate | - | 0.5388 | 53.88% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.9345 | 93.45% |
| CYP2C9 inhibition | - | 0.9024 | 90.24% |
| CYP2C19 inhibition | - | 0.8740 | 87.40% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.9007 | 90.07% |
| CYP2C8 inhibition | - | 0.9301 | 93.01% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8744 | 87.44% |
| Carcinogenicity (trinary) | Non-required | 0.6795 | 67.95% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.5441 | 54.41% |
| Skin irritation | - | 0.7430 | 74.30% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8181 | 81.81% |
| Micronuclear | - | 0.7341 | 73.41% |
| Hepatotoxicity | - | 0.6675 | 66.75% |
| skin sensitisation | - | 0.7545 | 75.45% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6239 | 62.39% |
| Acute Oral Toxicity (c) | III | 0.6576 | 65.76% |
| Estrogen receptor binding | - | 0.8917 | 89.17% |
| Androgen receptor binding | - | 0.8779 | 87.79% |
| Thyroid receptor binding | - | 0.8002 | 80.02% |
| Glucocorticoid receptor binding | - | 0.8989 | 89.89% |
| Aromatase binding | - | 0.8829 | 88.29% |
| PPAR gamma | - | 0.8086 | 80.86% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5337 | 53.37% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.14% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.59% | 97.09% |
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 | 15434582 |
| LOTUS | LTS0241320 |
| wikiData | Q75069926 |