3-O-(1-Carboxyethyl)-6-deoxy-L-mannopyranose
| Internal ID | 98b5ea5a-da11-4460-b5f9-518bd0d140d2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives |
| IUPAC Name | 2-(2,3,5-trihydroxy-6-methyloxan-4-yl)oxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O7/c1-3-5(10)7(6(11)9(14)16-3)15-4(2)8(12)13/h3-7,9-11,14H,1-2H3,(H,12,13) |
| InChI Key | JOMFHFOOPCCBLZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16O7 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 63837-13-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6404 | 64.04% |
| Caco-2 | - | 0.8147 | 81.47% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7582 | 75.82% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9639 | 96.39% |
| P-glycoprotein inhibitior | - | 0.9610 | 96.10% |
| P-glycoprotein substrate | - | 0.9630 | 96.30% |
| CYP3A4 substrate | - | 0.6059 | 60.59% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.8803 | 88.03% |
| CYP2C9 inhibition | - | 0.9752 | 97.52% |
| CYP2C19 inhibition | - | 0.9618 | 96.18% |
| CYP2D6 inhibition | - | 0.9553 | 95.53% |
| CYP1A2 inhibition | - | 0.9605 | 96.05% |
| CYP2C8 inhibition | - | 0.9814 | 98.14% |
| CYP inhibitory promiscuity | - | 0.9364 | 93.64% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7466 | 74.66% |
| Eye corrosion | - | 0.9230 | 92.30% |
| Eye irritation | - | 0.8836 | 88.36% |
| Skin irritation | - | 0.6054 | 60.54% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8470 | 84.70% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9029 | 90.29% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6875 | 68.75% |
| Acute Oral Toxicity (c) | III | 0.6435 | 64.35% |
| Estrogen receptor binding | - | 0.8444 | 84.44% |
| Androgen receptor binding | - | 0.8274 | 82.74% |
| Thyroid receptor binding | + | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | - | 0.6151 | 61.51% |
| Aromatase binding | - | 0.7257 | 72.57% |
| PPAR gamma | - | 0.7732 | 77.32% |
| Honey bee toxicity | - | 0.8978 | 89.78% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7789 | 77.89% |
| Fish aquatic toxicity | - | 0.6204 | 62.04% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.13% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.31% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12837094 |
| LOTUS | LTS0036945 |
| wikiData | Q105132426 |