3-Chloro-2,6-dihydroxy-4-methylbenzaldehyde
| Internal ID | 9a8a4948-6475-4035-87f9-1f85d9f59506 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes |
| IUPAC Name | 3-chloro-2,6-dihydroxy-4-methylbenzaldehyde |
| SMILES (Canonical) | CC1=CC(=C(C(=C1Cl)O)C=O)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1Cl)O)C=O)O |
| InChI | InChI=1S/C8H7ClO3/c1-4-2-6(11)5(3-10)8(12)7(4)9/h2-3,11-12H,1H3 |
| InChI Key | IOTAGSGSURFFDS-UHFFFAOYSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C8H7ClO3 |
| Molecular Weight | 186.59 g/mol |
| Exact Mass | 186.0083718 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 57074-21-2 |
| DTXSID90423784 |
| RefChem:499689 |
| DTXCID50374622 |
| 801-751-4 |
| Chloroatranol |
| Chloratranol |
| Benzaldehyde, 3-chloro-2,6-dihydroxy-4-methyl- |
| MFCD06797952 |
| SCHEMBL21333853 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.7882 | 78.82% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9111 | 91.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8360 | 83.60% |
| OATP1B3 inhibitior | + | 0.9651 | 96.51% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9266 | 92.66% |
| P-glycoprotein inhibitior | - | 0.9694 | 96.94% |
| P-glycoprotein substrate | - | 0.9799 | 97.99% |
| CYP3A4 substrate | - | 0.6072 | 60.72% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8401 | 84.01% |
| CYP3A4 inhibition | - | 0.6461 | 64.61% |
| CYP2C9 inhibition | + | 0.6371 | 63.71% |
| CYP2C19 inhibition | + | 0.5383 | 53.83% |
| CYP2D6 inhibition | - | 0.8774 | 87.74% |
| CYP1A2 inhibition | + | 0.6379 | 63.79% |
| CYP2C8 inhibition | - | 0.8619 | 86.19% |
| CYP inhibitory promiscuity | + | 0.5218 | 52.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6268 | 62.68% |
| Carcinogenicity (trinary) | Non-required | 0.6849 | 68.49% |
| Eye corrosion | + | 0.6615 | 66.15% |
| Eye irritation | + | 0.9749 | 97.49% |
| Skin irritation | + | 0.8453 | 84.53% |
| Skin corrosion | + | 0.6362 | 63.62% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7103 | 71.03% |
| Micronuclear | + | 0.6724 | 67.24% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.9332 | 93.32% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6156 | 61.56% |
| Acute Oral Toxicity (c) | III | 0.6753 | 67.53% |
| Estrogen receptor binding | + | 0.6931 | 69.31% |
| Androgen receptor binding | + | 0.5709 | 57.09% |
| Thyroid receptor binding | - | 0.6202 | 62.02% |
| Glucocorticoid receptor binding | - | 0.6591 | 65.91% |
| Aromatase binding | - | 0.8307 | 83.07% |
| PPAR gamma | + | 0.6389 | 63.89% |
| Honey bee toxicity | - | 0.9676 | 96.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9602 | 96.02% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 99.19% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.16% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.98% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.74% | 83.57% |
| CHEMBL3194 | P02766 | Transthyretin | 87.36% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.79% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.35% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.05% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.43% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.21% | 91.49% |
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 | 6426722 |
| LOTUS | LTS0101754 |
| wikiData | Q81985933 |