4-Chloro-3,5-dimethoxybenzaldehyde
| Internal ID | c00b8e42-d6a1-4e32-a8ab-174825f62d4d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 4-chloro-3,5-dimethoxybenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3 |
| InChI Key | GTEZQOCVTNORJP-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C9H9ClO3 |
| Molecular Weight | 200.62 g/mol |
| Exact Mass | 200.0240218 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 56518-48-0 |
| Benzaldehyde, 4-chloro-3,5-dimethoxy- |
| SCHEMBL6938502 |
| CHEBI:169519 |
| GTEZQOCVTNORJP-UHFFFAOYSA-N |
| DTXSID901297726 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7580 | 75.80% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.9070 | 90.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.9855 | 98.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8745 | 87.45% |
| P-glycoprotein inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein substrate | - | 0.9774 | 97.74% |
| CYP3A4 substrate | - | 0.6187 | 61.87% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.7249 | 72.49% |
| CYP3A4 inhibition | - | 0.8998 | 89.98% |
| CYP2C9 inhibition | - | 0.8280 | 82.80% |
| CYP2C19 inhibition | + | 0.8456 | 84.56% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | + | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.8435 | 84.35% |
| CYP inhibitory promiscuity | + | 0.5371 | 53.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5891 | 58.91% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | + | 0.7618 | 76.18% |
| Eye irritation | + | 0.9749 | 97.49% |
| Skin irritation | + | 0.6507 | 65.07% |
| Skin corrosion | - | 0.5204 | 52.04% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5802 | 58.02% |
| Micronuclear | - | 0.5443 | 54.43% |
| Hepatotoxicity | + | 0.8409 | 84.09% |
| skin sensitisation | - | 0.5452 | 54.52% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6880 | 68.80% |
| Acute Oral Toxicity (c) | III | 0.6831 | 68.31% |
| Estrogen receptor binding | - | 0.8437 | 84.37% |
| Androgen receptor binding | - | 0.6712 | 67.12% |
| Thyroid receptor binding | - | 0.6307 | 63.07% |
| Glucocorticoid receptor binding | - | 0.8809 | 88.09% |
| Aromatase binding | - | 0.7459 | 74.59% |
| PPAR gamma | - | 0.7850 | 78.50% |
| Honey bee toxicity | - | 0.8678 | 86.78% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9670 | 96.70% |
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 | 95.02% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.14% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.67% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.64% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.23% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.95% | 98.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 84.79% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12398450 |
| LOTUS | LTS0012502 |
| wikiData | Q75069174 |