2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol tetrahydrate
| Internal ID | a9bd7dfa-a24d-4220-aeae-aee382c0eb87 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[[6-[[6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;tetrahydrate |
| SMILES (Canonical) | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O.O.O.O |
| SMILES (Isomeric) | C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O.O.O.O |
| InChI | InChI=1S/C24H42O21.4H2O/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24;;;;/h6-23,25-38H,1-5H2;4*1H2 |
| InChI Key | KUVZQLSUXDNGAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H50O25 |
| Molecular Weight | 738.60 g/mol |
| Exact Mass | 738.26411708 g/mol |
| Topological Polar Surface Area (TPSA) | 352.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -13.05 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 11 |
| PD065451 |
![2D Structure of 2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol tetrahydrate](https://plantaedb.com/storage/docs/compounds/2023/07/86439420-2615-11ee-87b9-752cdd70ec5a.jpg "2D Structure of 2-{[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol tetrahydrate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9631 | 96.31% |
| Caco-2 | - | 0.8995 | 89.95% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7796 | 77.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6420 | 64.20% |
| P-glycoprotein inhibitior | - | 0.5055 | 50.55% |
| P-glycoprotein substrate | - | 0.9422 | 94.22% |
| CYP3A4 substrate | + | 0.5267 | 52.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.9410 | 94.10% |
| CYP2C9 inhibition | - | 0.9095 | 90.95% |
| CYP2C19 inhibition | - | 0.8373 | 83.73% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.9418 | 94.18% |
| CYP2C8 inhibition | - | 0.7875 | 78.75% |
| CYP inhibitory promiscuity | - | 0.8369 | 83.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6497 | 64.97% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9193 | 91.93% |
| Skin irritation | - | 0.8796 | 87.96% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7482 | 74.82% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.9357 | 93.57% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | IV | 0.5888 | 58.88% |
| Estrogen receptor binding | + | 0.6532 | 65.32% |
| Androgen receptor binding | - | 0.4843 | 48.43% |
| Thyroid receptor binding | - | 0.5230 | 52.30% |
| Glucocorticoid receptor binding | - | 0.6716 | 67.16% |
| Aromatase binding | + | 0.7040 | 70.40% |
| PPAR gamma | + | 0.6110 | 61.10% |
| Honey bee toxicity | - | 0.6551 | 65.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | - | 0.7244 | 72.44% |
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 | 96.86% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.93% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.91% | 86.92% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 89.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.53% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.83% | 95.83% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.72% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.58% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.45% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.35% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.58% | 94.00% |
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