(S)-Malic acid-1-O-beta-D-glucopyranoside
| Internal ID | 3e646f5d-2910-4a1d-b64a-00e9085caa91 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O10/c11-2-4-6(14)7(15)8(16)10(20-4)19-3(9(17)18)1-5(12)13/h3-4,6-8,10-11,14-16H,1-2H2,(H,12,13)(H,17,18)/t3-,4?,6?,7?,8?,10?/m0/s1 |
| InChI Key | OCIAPZWBJQRATB-AMRFRDDCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16O10 |
| Molecular Weight | 296.23 g/mol |
| Exact Mass | 296.07434670 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -3.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| (2S)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid |
| (2S)-2-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)butanedioate |
| (2S)-2-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanedioic acid |
| (2S)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanedioate |
| RefChem:70491 |
| CHEBI:199307 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9208 | 92.08% |
| Caco-2 | - | 0.9458 | 94.58% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6982 | 69.82% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9863 | 98.63% |
| P-glycoprotein inhibitior | - | 0.9400 | 94.00% |
| P-glycoprotein substrate | - | 0.9843 | 98.43% |
| CYP3A4 substrate | - | 0.5550 | 55.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.9531 | 95.31% |
| CYP2C9 inhibition | - | 0.9727 | 97.27% |
| CYP2C19 inhibition | - | 0.9750 | 97.50% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.9821 | 98.21% |
| CYP2C8 inhibition | - | 0.9371 | 93.71% |
| CYP inhibitory promiscuity | - | 0.9889 | 98.89% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7893 | 78.93% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.7507 | 75.07% |
| Skin irritation | - | 0.8595 | 85.95% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6873 | 68.73% |
| Micronuclear | - | 0.6582 | 65.82% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9336 | 93.36% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6267 | 62.67% |
| Acute Oral Toxicity (c) | IV | 0.5290 | 52.90% |
| Estrogen receptor binding | - | 0.5634 | 56.34% |
| Androgen receptor binding | - | 0.5938 | 59.38% |
| Thyroid receptor binding | - | 0.6684 | 66.84% |
| Glucocorticoid receptor binding | + | 0.5591 | 55.91% |
| Aromatase binding | - | 0.7334 | 73.34% |
| PPAR gamma | - | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.7705 | 77.05% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8355 | 83.55% |
| Fish aquatic toxicity | - | 0.8721 | 87.21% |
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 | 94.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.97% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.00% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.93% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.94% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.75% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.17% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135134727 |
| LOTUS | LTS0258503 |
| wikiData | Q75065235 |