(+)-2,4-Dimethyl-4,5-dihydrofuran-3-carbaldehyde
| Internal ID | 156e4eca-8111-4a8d-acb8-47a700cbacc8 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | 3,5-dimethyl-2,3-dihydrofuran-4-carbaldehyde |
| SMILES (Canonical) | CC1COC(=C1C=O)C |
| SMILES (Isomeric) | CC1COC(=C1C=O)C |
| InChI | InChI=1S/C7H10O2/c1-5-4-9-6(2)7(5)3-8/h3,5H,4H2,1-2H3 |
| InChI Key | CICOJTKLKAOXLL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H10O2 |
| Molecular Weight | 126.15 g/mol |
| Exact Mass | 126.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 256475-42-0 |
| (+)-2,4-dimethyl-4,5-dihydrofuran-3-carbaldehyde |
| (+)-4,5-Dihydro-2,4-dimethyl-3-furancarboxaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6795 | 67.95% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4872 | 48.72% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9257 | 92.57% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9456 | 94.56% |
| P-glycoprotein inhibitior | - | 0.9790 | 97.90% |
| P-glycoprotein substrate | - | 0.9535 | 95.35% |
| CYP3A4 substrate | - | 0.6258 | 62.58% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.9653 | 96.53% |
| CYP2C9 inhibition | - | 0.8717 | 87.17% |
| CYP2C19 inhibition | - | 0.7433 | 74.33% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | + | 0.6181 | 61.81% |
| CYP2C8 inhibition | - | 0.9865 | 98.65% |
| CYP inhibitory promiscuity | + | 0.5115 | 51.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.5063 | 50.63% |
| Eye corrosion | - | 0.6686 | 66.86% |
| Eye irritation | + | 0.9297 | 92.97% |
| Skin irritation | + | 0.6491 | 64.91% |
| Skin corrosion | - | 0.8922 | 89.22% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7477 | 74.77% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5805 | 58.05% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5604 | 56.04% |
| Acute Oral Toxicity (c) | III | 0.5794 | 57.94% |
| Estrogen receptor binding | - | 0.9037 | 90.37% |
| Androgen receptor binding | - | 0.8293 | 82.93% |
| Thyroid receptor binding | - | 0.8694 | 86.94% |
| Glucocorticoid receptor binding | - | 0.8919 | 89.19% |
| Aromatase binding | - | 0.7699 | 76.99% |
| PPAR gamma | - | 0.8909 | 89.09% |
| Honey bee toxicity | - | 0.8983 | 89.83% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8706 | 87.06% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.66% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.94% | 86.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.87% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10796750 |
| LOTUS | LTS0073971 |
| wikiData | Q77381105 |