CID 21776889
| Internal ID | 4df4139a-4d26-41c1-85bf-5247a4ba37a9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | (3R)-3-[2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoyl]oxybutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O9/c1-9(19)4-16(24)26-10(2)5-12-7-13(20)8-14(21)17(12)18(25)27-11(3)6-15(22)23/h7-11,19-21H,4-6H2,1-3H3,(H,22,23)/t9-,10-,11-/m1/s1 |
| InChI Key | XLDHIOLFESHLLG-GMTAPVOTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24O9 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| CHEBI:221398 |
| (3R)-3-[2,4-dihydroxy-6-[(2R)-2-[(3R)-3-hydroxybutanoyl]oxypropyl]benzoyl]oxybutanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9016 | 90.16% |
| Caco-2 | - | 0.5613 | 56.13% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8368 | 83.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.8982 | 89.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7358 | 73.58% |
| P-glycoprotein inhibitior | - | 0.7829 | 78.29% |
| P-glycoprotein substrate | - | 0.7583 | 75.83% |
| CYP3A4 substrate | + | 0.5117 | 51.17% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.7077 | 70.77% |
| CYP2C9 inhibition | - | 0.8061 | 80.61% |
| CYP2C19 inhibition | - | 0.8217 | 82.17% |
| CYP2D6 inhibition | - | 0.8570 | 85.70% |
| CYP1A2 inhibition | - | 0.7385 | 73.85% |
| CYP2C8 inhibition | - | 0.5937 | 59.37% |
| CYP inhibitory promiscuity | - | 0.8978 | 89.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7922 | 79.22% |
| Carcinogenicity (trinary) | Non-required | 0.7682 | 76.82% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.8283 | 82.83% |
| Skin irritation | - | 0.7914 | 79.14% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5643 | 56.43% |
| Micronuclear | - | 0.6182 | 61.82% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.7027 | 70.27% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6419 | 64.19% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4936 | 49.36% |
| Acute Oral Toxicity (c) | III | 0.5116 | 51.16% |
| Estrogen receptor binding | + | 0.6374 | 63.74% |
| Androgen receptor binding | + | 0.7671 | 76.71% |
| Thyroid receptor binding | + | 0.5540 | 55.40% |
| Glucocorticoid receptor binding | + | 0.6555 | 65.55% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5856 | 58.56% |
| Honey bee toxicity | - | 0.8125 | 81.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9813 | 98.13% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.53% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.31% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.93% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.65% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.44% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.43% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.06% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.79% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 80.62% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.31% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.22% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.21% | 96.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.09% | 82.50% |
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 | 21776889 |
| LOTUS | LTS0033225 |
| wikiData | Q77570108 |