Glc(a1-2)Galf(b1-6)Glc(a1-3)Glc(b1-3)b-Gal
| Internal ID | 0343c052-6540-4b10-a978-75b47e2599da |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol |
| SMILES (Canonical) | C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)COC4C(C(C(O4)C(CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](O4)[C@@H](CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C30H52O26/c31-1-6(35)22-19(44)25(56-27-17(42)15(40)11(36)7(2-32)50-27)30(53-22)48-5-10-12(37)16(41)18(43)28(52-10)55-24-14(39)9(4-34)51-29(21(24)46)54-23-13(38)8(3-33)49-26(47)20(23)45/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14-,15+,16+,17-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27-,28-,29+,30-/m1/s1 |
| InChI Key | CTAYKDINHKJQMD-MPIXHJNASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O26 |
| Molecular Weight | 828.70 g/mol |
| Exact Mass | 828.27468176 g/mol |
| Topological Polar Surface Area (TPSA) | 427.00 Ų |
| XlogP | -9.50 |
| Atomic LogP (AlogP) | -11.92 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9379 | 93.79% |
| Caco-2 | - | 0.8840 | 88.40% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6611 | 66.11% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6828 | 68.28% |
| P-glycoprotein inhibitior | - | 0.4375 | 43.75% |
| P-glycoprotein substrate | - | 0.8600 | 86.00% |
| CYP3A4 substrate | + | 0.5701 | 57.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9410 | 94.10% |
| CYP2C9 inhibition | - | 0.9452 | 94.52% |
| CYP2C19 inhibition | - | 0.9027 | 90.27% |
| CYP2D6 inhibition | - | 0.9122 | 91.22% |
| CYP1A2 inhibition | - | 0.9373 | 93.73% |
| CYP2C8 inhibition | - | 0.7680 | 76.80% |
| CYP inhibitory promiscuity | - | 0.8557 | 85.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6338 | 63.38% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8916 | 89.16% |
| Skin irritation | - | 0.8733 | 87.33% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7741 | 77.41% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9453 | 94.53% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6673 | 66.73% |
| Acute Oral Toxicity (c) | IV | 0.4622 | 46.22% |
| Estrogen receptor binding | + | 0.7378 | 73.78% |
| Androgen receptor binding | + | 0.5241 | 52.41% |
| Thyroid receptor binding | - | 0.5056 | 50.56% |
| Glucocorticoid receptor binding | - | 0.7519 | 75.19% |
| Aromatase binding | + | 0.6501 | 65.01% |
| PPAR gamma | + | 0.6188 | 61.88% |
| Honey bee toxicity | - | 0.7124 | 71.24% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8334 | 83.34% |
| Fish aquatic toxicity | - | 0.8829 | 88.29% |
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 | 95.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.97% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.41% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.32% | 97.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.30% | 86.92% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 84.86% | 87.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.44% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.26% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.75% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.44% | 94.45% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.30% | 92.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162959870 |
| LOTUS | LTS0270335 |
| wikiData | Q104969686 |