2,3,4-Trihydroxy-5-(4-prop-2-enylphenoxy)benzaldehyde
| Internal ID | f0a2e667-2509-4747-8ac1-024f44149ced |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2,3,4-trihydroxy-5-(4-prop-2-enylphenoxy)benzaldehyde |
| SMILES (Canonical) | C=CCC1=CC=C(C=C1)OC2=C(C(=C(C(=C2)C=O)O)O)O |
| SMILES (Isomeric) | C=CCC1=CC=C(C=C1)OC2=C(C(=C(C(=C2)C=O)O)O)O |
| InChI | InChI=1S/C16H14O5/c1-2-3-10-4-6-12(7-5-10)21-13-8-11(9-17)14(18)16(20)15(13)19/h2,4-9,18-20H,1,3H2 |
| InChI Key | RHHDLPUNPYIFOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O5 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9364 | 93.64% |
| Caco-2 | - | 0.7224 | 72.24% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6361 | 63.61% |
| OATP2B1 inhibitior | - | 0.7096 | 70.96% |
| OATP1B1 inhibitior | - | 0.3213 | 32.13% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.4721 | 47.21% |
| P-glycoprotein inhibitior | - | 0.8140 | 81.40% |
| P-glycoprotein substrate | - | 0.9328 | 93.28% |
| CYP3A4 substrate | - | 0.5141 | 51.41% |
| CYP2C9 substrate | - | 0.6246 | 62.46% |
| CYP2D6 substrate | - | 0.8060 | 80.60% |
| CYP3A4 inhibition | + | 0.7730 | 77.30% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6784 | 67.84% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | + | 0.8406 | 84.06% |
| CYP2C8 inhibition | + | 0.7608 | 76.08% |
| CYP inhibitory promiscuity | + | 0.7479 | 74.79% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8066 | 80.66% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9779 | 97.79% |
| Eye irritation | + | 0.7040 | 70.40% |
| Skin irritation | - | 0.5847 | 58.47% |
| Skin corrosion | - | 0.8635 | 86.35% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6994 | 69.94% |
| Micronuclear | + | 0.7259 | 72.59% |
| Hepatotoxicity | + | 0.5960 | 59.60% |
| skin sensitisation | + | 0.8103 | 81.03% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4648 | 46.48% |
| Acute Oral Toxicity (c) | III | 0.8736 | 87.36% |
| Estrogen receptor binding | + | 0.9439 | 94.39% |
| Androgen receptor binding | + | 0.7112 | 71.12% |
| Thyroid receptor binding | - | 0.4901 | 49.01% |
| Glucocorticoid receptor binding | + | 0.9154 | 91.54% |
| Aromatase binding | + | 0.9289 | 92.89% |
| PPAR gamma | + | 0.8984 | 89.84% |
| Honey bee toxicity | - | 0.7224 | 72.24% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5666 | 56.66% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.37% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.57% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.20% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.89% | 90.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.58% | 98.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.11% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 92.03% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.85% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.59% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 87.77% | 89.76% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.50% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.36% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.94% | 96.09% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.91% | 80.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.50% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.01% | 89.34% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.36% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.64% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.02% | 99.15% |
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