(2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2S,3R,4R,5S,6R)-2-[[(1S,3R,4S,5S,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 6d9f5ec0-1b28-47f7-8963-4ac2e0394595 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2S,3R,4R,5S,6R)-2-[[(1S,3R,4S,5S,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]5[C@@H]([C@@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O |
| InChI | InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1 |
| InChI Key | MJQHZNBUODTQTK-UXZGTJFASA-N |
| Popularity | 7,487 references in papers |
| Molecular Formula | C24H38O19 |
| Molecular Weight | 630.50 g/mol |
| Exact Mass | 630.20072898 g/mol |
| Topological Polar Surface Area (TPSA) | 285.00 Ų |
| XlogP | -6.50 |
| Atomic LogP (AlogP) | -7.66 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2S,3R,4R,5S,6R)-2-[[(1S,3R,4S,5S,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2a1e4e20-7f4e-11ee-9d09-9153d7ed7573.jpg "2D Structure of (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2S,3R,4R,5S,6R)-2-[[(1S,3R,4S,5S,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9034 | 90.34% |
| Caco-2 | - | 0.9053 | 90.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5758 | 57.58% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7890 | 78.90% |
| P-glycoprotein inhibitior | - | 0.6437 | 64.37% |
| P-glycoprotein substrate | - | 0.9045 | 90.45% |
| CYP3A4 substrate | + | 0.5609 | 56.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8458 | 84.58% |
| CYP3A4 inhibition | - | 0.9288 | 92.88% |
| CYP2C9 inhibition | - | 0.9289 | 92.89% |
| CYP2C19 inhibition | - | 0.8209 | 82.09% |
| CYP2D6 inhibition | - | 0.9058 | 90.58% |
| CYP1A2 inhibition | - | 0.9276 | 92.76% |
| CYP2C8 inhibition | - | 0.7909 | 79.09% |
| CYP inhibitory promiscuity | - | 0.8437 | 84.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8875 | 88.75% |
| Skin irritation | - | 0.8700 | 87.00% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7967 | 79.67% |
| Micronuclear | - | 0.7841 | 78.41% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.9355 | 93.55% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7639 | 76.39% |
| Acute Oral Toxicity (c) | IV | 0.5102 | 51.02% |
| Estrogen receptor binding | + | 0.5278 | 52.78% |
| Androgen receptor binding | + | 0.5651 | 56.51% |
| Thyroid receptor binding | - | 0.4880 | 48.80% |
| Glucocorticoid receptor binding | - | 0.7326 | 73.26% |
| Aromatase binding | + | 0.7230 | 72.30% |
| PPAR gamma | + | 0.5813 | 58.13% |
| Honey bee toxicity | - | 0.6551 | 65.51% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.8039 | 80.39% |
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 | 93.11% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.28% | 98.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.99% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.23% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.89% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.18% | 96.61% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.20% | 97.36% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.57% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.01% | 99.17% |
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 | 139246511 |
| LOTUS | LTS0041865 |
| wikiData | Q105165580 |