2-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropanoic acid
| Internal ID | 48b15f54-5344-47d2-8714-fecbaca6e731 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25) |
| InChI Key | YYJFQOMCNVLANJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H26O14 |
| Molecular Weight | 430.36 g/mol |
| Exact Mass | 430.13225550 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -4.70 |
| Atomic LogP (AlogP) | -5.93 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cf290460-85bb-11ee-b387-c536799b8a5b.jpg "2D Structure of 2-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxypropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9451 | 94.51% |
| Caco-2 | - | 0.9184 | 91.84% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7647 | 76.47% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8909 | 89.09% |
| P-glycoprotein inhibitior | - | 0.8858 | 88.58% |
| P-glycoprotein substrate | - | 0.9702 | 97.02% |
| CYP3A4 substrate | - | 0.5111 | 51.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.9569 | 95.69% |
| CYP2C9 inhibition | - | 0.9464 | 94.64% |
| CYP2C19 inhibition | - | 0.9418 | 94.18% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.9680 | 96.80% |
| CYP2C8 inhibition | - | 0.9339 | 93.39% |
| CYP inhibitory promiscuity | - | 0.9098 | 90.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7125 | 71.25% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9245 | 92.45% |
| Skin irritation | - | 0.8918 | 89.18% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6058 | 60.58% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.9416 | 94.16% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6194 | 61.94% |
| Acute Oral Toxicity (c) | IV | 0.5991 | 59.91% |
| Estrogen receptor binding | - | 0.5499 | 54.99% |
| Androgen receptor binding | - | 0.4845 | 48.45% |
| Thyroid receptor binding | + | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | - | 0.7559 | 75.59% |
| Aromatase binding | + | 0.6362 | 63.62% |
| PPAR gamma | + | 0.5781 | 57.81% |
| Honey bee toxicity | - | 0.6783 | 67.83% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7755 | 77.55% |
| Fish aquatic toxicity | - | 0.8332 | 83.32% |
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 | 92.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.46% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.44% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.72% | 86.92% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.68% | 97.88% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.48% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76427790 |
| LOTUS | LTS0147680 |
| wikiData | Q104202192 |