(1R)-(3-formylphenyl)-1,2-ethanediol
| Internal ID | c125f2ab-34c3-4423-88fd-6a0b70a6c35f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives |
| IUPAC Name | 3-[(1R)-1,2-dihydroxyethyl]benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O3/c10-5-7-2-1-3-8(4-7)9(12)6-11/h1-5,9,11-12H,6H2/t9-/m0/s1 |
| InChI Key | CTMHFVBELISBOG-VIFPVBQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.17 g/mol |
| Exact Mass | 166.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | + | 0.7216 | 72.16% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8497 | 84.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9174 | 91.74% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9693 | 96.93% |
| P-glycoprotein inhibitior | - | 0.9828 | 98.28% |
| P-glycoprotein substrate | - | 0.9464 | 94.64% |
| CYP3A4 substrate | - | 0.7137 | 71.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.9282 | 92.82% |
| CYP2C9 inhibition | - | 0.9144 | 91.44% |
| CYP2C19 inhibition | - | 0.9002 | 90.02% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.7929 | 79.29% |
| CYP2C8 inhibition | - | 0.9542 | 95.42% |
| CYP inhibitory promiscuity | - | 0.9354 | 93.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7417 | 74.17% |
| Carcinogenicity (trinary) | Non-required | 0.7733 | 77.33% |
| Eye corrosion | - | 0.7452 | 74.52% |
| Eye irritation | + | 0.9483 | 94.83% |
| Skin irritation | + | 0.6523 | 65.23% |
| Skin corrosion | - | 0.6653 | 66.53% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7917 | 79.17% |
| Micronuclear | - | 0.7702 | 77.02% |
| Hepatotoxicity | - | 0.6547 | 65.47% |
| skin sensitisation | + | 0.7360 | 73.60% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8181 | 81.81% |
| Acute Oral Toxicity (c) | III | 0.7687 | 76.87% |
| Estrogen receptor binding | - | 0.9192 | 91.92% |
| Androgen receptor binding | - | 0.9364 | 93.64% |
| Thyroid receptor binding | - | 0.7002 | 70.02% |
| Glucocorticoid receptor binding | - | 0.8020 | 80.20% |
| Aromatase binding | - | 0.8767 | 87.67% |
| PPAR gamma | - | 0.7556 | 75.56% |
| Honey bee toxicity | - | 0.8750 | 87.50% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.7995 | 79.95% |
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 | 95.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.90% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.87% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.80% | 96.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.05% | 93.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.10% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.98% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.14% | 94.45% |
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 | 71665843 |
| LOTUS | LTS0014886 |
| wikiData | Q77518372 |