2-methyl-3-[(2S,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid
| Internal ID | d295e22a-ee4e-46d7-983c-1db1d923047b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | 2-methyl-3-[(2S,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC(=CC1(C(CC(C(O1)CO)O)O)O)C(=O)O |
| SMILES (Isomeric) | CC(=C[C@]1([C@H](C[C@H]([C@@H](O1)CO)O)O)O)C(=O)O |
| InChI | InChI=1S/C10H16O7/c1-5(9(14)15)3-10(16)8(13)2-6(12)7(4-11)17-10/h3,6-8,11-13,16H,2,4H2,1H3,(H,14,15)/t6-,7+,8+,10+/m1/s1 |
| InChI Key | PJPNEBYGJVXUJV-VEVYYDQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O7 |
| Molecular Weight | 248.23 g/mol |
| Exact Mass | 248.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-methyl-3-[(2S,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-methyl-3-2s3s5r6s-235-trihydroxy-6-hydroxymethyloxan-2-ylprop-2-enoic-acid.jpg "2D Structure of 2-methyl-3-[(2S,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7436 | 74.36% |
| Caco-2 | - | 0.9355 | 93.55% |
| Blood Brain Barrier | + | 0.5031 | 50.31% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8140 | 81.40% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9022 | 90.22% |
| OATP1B3 inhibitior | + | 0.9619 | 96.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9808 | 98.08% |
| P-glycoprotein inhibitior | - | 0.9665 | 96.65% |
| P-glycoprotein substrate | - | 0.8835 | 88.35% |
| CYP3A4 substrate | + | 0.5187 | 51.87% |
| CYP2C9 substrate | - | 0.6016 | 60.16% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.9752 | 97.52% |
| CYP2C9 inhibition | - | 0.9420 | 94.20% |
| CYP2C19 inhibition | - | 0.9129 | 91.29% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | - | 0.9461 | 94.61% |
| CYP2C8 inhibition | - | 0.9446 | 94.46% |
| CYP inhibitory promiscuity | - | 0.9672 | 96.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7260 | 72.60% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9775 | 97.75% |
| Skin irritation | - | 0.7798 | 77.98% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8091 | 80.91% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | + | 0.5254 | 52.54% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5700 | 57.00% |
| Acute Oral Toxicity (c) | III | 0.5174 | 51.74% |
| Estrogen receptor binding | - | 0.5657 | 56.57% |
| Androgen receptor binding | - | 0.5651 | 56.51% |
| Thyroid receptor binding | - | 0.5358 | 53.58% |
| Glucocorticoid receptor binding | - | 0.5135 | 51.35% |
| Aromatase binding | - | 0.7900 | 79.00% |
| PPAR gamma | - | 0.6989 | 69.89% |
| Honey bee toxicity | - | 0.8943 | 89.43% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.5462 | 54.62% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.51% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.45% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.30% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.06% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.90% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.96% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.55% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.20% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.03% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.96% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.55% | 93.04% |
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 | 162999487 |
| LOTUS | LTS0123094 |
| wikiData | Q105210083 |