2-(3,4-Dihydroxypent-1-enyl)-6-hydroxybenzaldehyde
| Internal ID | 6bb260bc-e0ba-43a4-8c8d-63c37660f848 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | 2-(3,4-dihydroxypent-1-enyl)-6-hydroxybenzaldehyde |
| SMILES (Canonical) | CC(C(C=CC1=C(C(=CC=C1)O)C=O)O)O |
| SMILES (Isomeric) | CC(C(C=CC1=C(C(=CC=C1)O)C=O)O)O |
| InChI | InChI=1S/C12H14O4/c1-8(14)11(15)6-5-9-3-2-4-12(16)10(9)7-13/h2-8,11,14-16H,1H3 |
| InChI Key | ZZWHWGZFHPVYFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.7309 | 73.09% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8149 | 81.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8796 | 87.96% |
| OATP1B3 inhibitior | + | 0.9914 | 99.14% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8968 | 89.68% |
| P-glycoprotein inhibitior | - | 0.9713 | 97.13% |
| P-glycoprotein substrate | - | 0.8862 | 88.62% |
| CYP3A4 substrate | - | 0.6233 | 62.33% |
| CYP2C9 substrate | - | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8248 | 82.48% |
| CYP3A4 inhibition | - | 0.7534 | 75.34% |
| CYP2C9 inhibition | - | 0.7378 | 73.78% |
| CYP2C19 inhibition | - | 0.8930 | 89.30% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | + | 0.6179 | 61.79% |
| CYP2C8 inhibition | - | 0.9073 | 90.73% |
| CYP inhibitory promiscuity | - | 0.7327 | 73.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7634 | 76.34% |
| Carcinogenicity (trinary) | Non-required | 0.5752 | 57.52% |
| Eye corrosion | + | 0.4913 | 49.13% |
| Eye irritation | + | 0.7534 | 75.34% |
| Skin irritation | + | 0.8322 | 83.22% |
| Skin corrosion | + | 0.6036 | 60.36% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8459 | 84.59% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8983 | 89.83% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5184 | 51.84% |
| Acute Oral Toxicity (c) | III | 0.7672 | 76.72% |
| Estrogen receptor binding | - | 0.6680 | 66.80% |
| Androgen receptor binding | - | 0.7239 | 72.39% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7476 | 74.76% |
| Aromatase binding | - | 0.7105 | 71.05% |
| PPAR gamma | - | 0.5549 | 55.49% |
| Honey bee toxicity | - | 0.9218 | 92.18% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 | 97.75% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.79% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.24% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.94% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.65% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.74% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.39% | 90.24% |
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 | 76955056 |
| LOTUS | LTS0073846 |
| wikiData | Q104202967 |