2,3,4-Trihydroxypentyl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 13d554c0-6fd4-4e71-af7e-5b50488c43bd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | 2,3,4-trihydroxypentyl 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O7/c1-6-3-8(15)4-9(16)11(6)13(19)20-5-10(17)12(18)7(2)14/h3-4,7,10,12,14-18H,5H2,1-2H3 |
| InChI Key | YCFDXHRFIXXGRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18O7 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7971 | 79.71% |
| Caco-2 | - | 0.6664 | 66.64% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8227 | 82.27% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9394 | 93.94% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8766 | 87.66% |
| P-glycoprotein inhibitior | - | 0.9598 | 95.98% |
| P-glycoprotein substrate | - | 0.9044 | 90.44% |
| CYP3A4 substrate | - | 0.5307 | 53.07% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.9058 | 90.58% |
| CYP2C9 inhibition | - | 0.9286 | 92.86% |
| CYP2C19 inhibition | - | 0.9605 | 96.05% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.7108 | 71.08% |
| CYP2C8 inhibition | - | 0.7842 | 78.42% |
| CYP inhibitory promiscuity | - | 0.9223 | 92.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7495 | 74.95% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.7503 | 75.03% |
| Skin irritation | - | 0.6950 | 69.50% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7131 | 71.31% |
| Micronuclear | - | 0.5552 | 55.52% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.4931 | 49.31% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7082 | 70.82% |
| Acute Oral Toxicity (c) | III | 0.8084 | 80.84% |
| Estrogen receptor binding | + | 0.6209 | 62.09% |
| Androgen receptor binding | - | 0.5826 | 58.26% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5803 | 58.03% |
| Aromatase binding | - | 0.5275 | 52.75% |
| PPAR gamma | - | 0.5748 | 57.48% |
| Honey bee toxicity | - | 0.9125 | 91.25% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8703 | 87.03% |
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 | 94.38% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.48% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.47% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.99% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.74% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.82% | 96.12% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.83% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.48% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.72% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.57% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.44% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.56% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.63% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.04% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 80.60% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.55% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.48% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.02% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162858467 |
| LOTUS | LTS0100814 |
| wikiData | Q104201557 |