Glc(a1-3)Glc(a1-3)Glc(a1-3)Glc(a1-3)Glc(a1-3)Glc(a1-3)a-Glc
| Internal ID | 95f96713-5f86-4a03-9c79-6baac79ec343 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H72O36/c43-1-8-15(50)22(57)23(58)37(67-8)74-31-17(52)10(3-45)69-39(25(31)60)76-33-19(54)12(5-47)71-41(27(33)62)78-35-21(56)14(7-49)72-42(29(35)64)77-34-20(55)13(6-48)70-40(28(34)63)75-32-18(53)11(4-46)68-38(26(32)61)73-30-16(51)9(2-44)66-36(65)24(30)59/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-/m1/s1 |
| InChI Key | KDUMGDGPRAORNS-GATZFSJFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H72O36 |
| Molecular Weight | 1153.00 g/mol |
| Exact Mass | 1152.3803286 g/mol |
| Topological Polar Surface Area (TPSA) | 585.00 Ų |
| XlogP | -12.20 |
| Atomic LogP (AlogP) | -16.28 |
| H-Bond Acceptor | 36 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 19 |
| GlyTouCan:G40953WF |
| G40953WF |
| Glc(a1-3)Glc(a1-3)Glc(a1-3)Glc(a1-3)Glc(a1-3)Glc(a1-3)a-Glc |
| (2S,3R,4S,5R,6R)-4-((2R,3R,4S,5R,6R)-4-((2R,3R,4S,5R,6R)-4-((2R,3R,4S,5R,6R)-4-((2R,3R,4S,5R,6R)-4-((2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9680 | 96.80% |
| Caco-2 | - | 0.8662 | 86.62% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7495 | 74.95% |
| P-glycoprotein inhibitior | + | 0.6860 | 68.60% |
| P-glycoprotein substrate | - | 0.9843 | 98.43% |
| CYP3A4 substrate | - | 0.5749 | 57.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9645 | 96.45% |
| CYP2C9 inhibition | - | 0.9376 | 93.76% |
| CYP2C19 inhibition | - | 0.9083 | 90.83% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.9610 | 96.10% |
| CYP2C8 inhibition | - | 0.9290 | 92.90% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9007 | 90.07% |
| Skin irritation | - | 0.8992 | 89.92% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8100 | 81.00% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5791 | 57.91% |
| Acute Oral Toxicity (c) | IV | 0.6266 | 62.66% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.5583 | 55.83% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5513 | 55.13% |
| Aromatase binding | + | 0.6036 | 60.36% |
| PPAR gamma | + | 0.6761 | 67.61% |
| Honey bee toxicity | - | 0.6810 | 68.10% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.8800 | 88.00% |
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 | 93.36% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.80% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.68% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.58% | 98.05% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.77% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.05% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162874457 |
| LOTUS | LTS0019417 |
| wikiData | Q105139400 |