Hydroxypropan-2', 3'-diol orsellinate
| Internal ID | 8e7e9113-c720-4d66-817a-26eb1dfd776f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(2S)-2,3-dihydroxypropyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O6/c1-6-2-7(13)3-9(15)10(6)11(16)17-5-8(14)4-12/h2-3,8,12-15H,4-5H2,1H3/t8-/m0/s1 |
| InChI Key | FUTKBYODICXHRE-QMMMGPOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O6 |
| Molecular Weight | 242.22 g/mol |
| Exact Mass | 242.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (S)-2,3-Dihydroxypropyl 2,4-dihydroxy-6-methylbenzoate |
| 1402990-55-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8664 | 86.64% |
| Caco-2 | - | 0.6922 | 69.22% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7893 | 78.93% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8955 | 89.55% |
| P-glycoprotein inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein substrate | - | 0.9281 | 92.81% |
| CYP3A4 substrate | - | 0.5350 | 53.50% |
| CYP2C9 substrate | - | 0.8010 | 80.10% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.9571 | 95.71% |
| CYP2C9 inhibition | - | 0.9652 | 96.52% |
| CYP2C19 inhibition | - | 0.9774 | 97.74% |
| CYP2D6 inhibition | - | 0.9671 | 96.71% |
| CYP1A2 inhibition | - | 0.7198 | 71.98% |
| CYP2C8 inhibition | - | 0.7998 | 79.98% |
| CYP inhibitory promiscuity | - | 0.9618 | 96.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7552 | 75.52% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | + | 0.7046 | 70.46% |
| Skin irritation | - | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7026 | 70.26% |
| Micronuclear | - | 0.6111 | 61.11% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5359 | 53.59% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7906 | 79.06% |
| Acute Oral Toxicity (c) | III | 0.7313 | 73.13% |
| Estrogen receptor binding | + | 0.7344 | 73.44% |
| Androgen receptor binding | - | 0.5764 | 57.64% |
| Thyroid receptor binding | - | 0.6562 | 65.62% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5233 | 52.33% |
| PPAR gamma | + | 0.5493 | 54.93% |
| Honey bee toxicity | - | 0.9267 | 92.67% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6551 | 65.51% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.84% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.91% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.40% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.75% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.59% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.64% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.04% | 93.65% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.34% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 81.93% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.86% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.05% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71501072 |
| LOTUS | LTS0253939 |
| wikiData | Q77383087 |