2-O-alpha-mannosyl-D-glycerate
| Internal ID | 4c9623ef-f141-4311-90cc-1ee17bff287c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1 |
| InChI Key | DDXCFDOPXBPUJC-SAYMMRJXSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C9H16O9 |
| Molecular Weight | 268.22 g/mol |
| Exact Mass | 268.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -3.75 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| 2-(alpha-D-mannosyl)-D-glyceric acid |
| (2R)-3-hydroxy-2-(alpha-D-mannopyranosyloxy)propanoic acid |
| beta-mannosylglycerate |
| 2-O-(alpha-D-mannosyl)-D-glycerate |
| 2-O-(alpha-D-Mannopyranosyl)-D-glycerate |
| 2M8 |
| CHEBI:15847 |
| (2R)-3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid |
| Q27098255 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9321 | 93.21% |
| Caco-2 | - | 0.9364 | 93.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7859 | 78.59% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9625 | 96.25% |
| P-glycoprotein inhibitior | - | 0.9443 | 94.43% |
| P-glycoprotein substrate | - | 0.9874 | 98.74% |
| CYP3A4 substrate | - | 0.5824 | 58.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.9701 | 97.01% |
| CYP2C9 inhibition | - | 0.9587 | 95.87% |
| CYP2C19 inhibition | - | 0.9510 | 95.10% |
| CYP2D6 inhibition | - | 0.9550 | 95.50% |
| CYP1A2 inhibition | - | 0.9683 | 96.83% |
| CYP2C8 inhibition | - | 0.9481 | 94.81% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7213 | 72.13% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8807 | 88.07% |
| Skin irritation | - | 0.8734 | 87.34% |
| Skin corrosion | - | 0.9650 | 96.50% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7438 | 74.38% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9353 | 93.53% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6113 | 61.13% |
| Acute Oral Toxicity (c) | IV | 0.6470 | 64.70% |
| Estrogen receptor binding | - | 0.6066 | 60.66% |
| Androgen receptor binding | - | 0.6044 | 60.44% |
| Thyroid receptor binding | - | 0.5125 | 51.25% |
| Glucocorticoid receptor binding | - | 0.5819 | 58.19% |
| Aromatase binding | - | 0.7238 | 72.38% |
| PPAR gamma | - | 0.6312 | 63.12% |
| Honey bee toxicity | - | 0.7649 | 76.49% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8555 | 85.55% |
| Fish aquatic toxicity | - | 0.8955 | 89.55% |
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 | 94.12% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.52% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.24% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.59% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.70% | 86.92% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.79% | 97.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5460194 |
| LOTUS | LTS0107136 |
| wikiData | Q27098255 |