3,4,5-Trihydroxypentan-2-yl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | d6f29193-7e8f-4f6f-bf21-2d752a2fd1d0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | 3,4,5-trihydroxypentan-2-yl 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)20-7(2)12(18)10(17)5-14/h3-4,7,10,12,14-18H,5H2,1-2H3 |
| InChI Key | NGVFCDKVOUWTPW-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 | + | 0.8934 | 89.34% |
| Caco-2 | - | 0.8212 | 82.12% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8040 | 80.40% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9366 | 93.66% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein inhibitior | - | 0.9598 | 95.98% |
| P-glycoprotein substrate | - | 0.8749 | 87.49% |
| CYP3A4 substrate | - | 0.5377 | 53.77% |
| CYP2C9 substrate | - | 0.8010 | 80.10% |
| CYP2D6 substrate | - | 0.8569 | 85.69% |
| CYP3A4 inhibition | - | 0.8907 | 89.07% |
| CYP2C9 inhibition | - | 0.9525 | 95.25% |
| CYP2C19 inhibition | - | 0.9696 | 96.96% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | - | 0.7460 | 74.60% |
| CYP2C8 inhibition | - | 0.8038 | 80.38% |
| CYP inhibitory promiscuity | - | 0.9516 | 95.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7830 | 78.30% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.6984 | 69.84% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6232 | 62.32% |
| Micronuclear | - | 0.6385 | 63.85% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.5918 | 59.18% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6360 | 63.60% |
| Acute Oral Toxicity (c) | III | 0.7783 | 77.83% |
| Estrogen receptor binding | + | 0.7299 | 72.99% |
| Androgen receptor binding | - | 0.5472 | 54.72% |
| Thyroid receptor binding | - | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.6191 | 61.91% |
| Aromatase binding | + | 0.5684 | 56.84% |
| PPAR gamma | - | 0.6598 | 65.98% |
| Honey bee toxicity | - | 0.9179 | 91.79% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7615 | 76.15% |
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 | 95.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.90% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.44% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.88% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.51% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.19% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.40% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.23% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.63% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.03% | 95.50% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.84% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.33% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.31% | 93.10% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.16% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.14% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.03% | 97.21% |
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 | 139587117 |
| LOTUS | LTS0163081 |
| wikiData | Q77521743 |