(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | b14e740e-8057-47c5-b688-e917f21d653a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C26H40O17/c1-9-15(30)18(33)21(36)26(40-9)43-23-17(32)14(8-39-24-20(35)19(34)16(31)13(7-27)41-24)42-25(22(23)37)38-5-4-10-2-3-11(28)12(29)6-10/h2-3,6,9,13-37H,4-5,7-8H2,1H3/t9-,13+,14+,15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-/m0/s1 |
| InChI Key | ASDOWCHSFUIEHY-JBJDDMAESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H40O17 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 624.22654980 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -4.87 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/kankanoside-f.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8726 | 87.26% |
| Caco-2 | - | 0.8992 | 89.92% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7778 | 77.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7105 | 71.05% |
| P-glycoprotein inhibitior | - | 0.6873 | 68.73% |
| P-glycoprotein substrate | - | 0.6991 | 69.91% |
| CYP3A4 substrate | + | 0.5931 | 59.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8110 | 81.10% |
| CYP3A4 inhibition | - | 0.9563 | 95.63% |
| CYP2C9 inhibition | - | 0.7235 | 72.35% |
| CYP2C19 inhibition | - | 0.8765 | 87.65% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.8773 | 87.73% |
| CYP2C8 inhibition | + | 0.5286 | 52.86% |
| CYP inhibitory promiscuity | - | 0.7558 | 75.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6351 | 63.51% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9328 | 93.28% |
| Skin irritation | - | 0.8274 | 82.74% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7431 | 74.31% |
| Micronuclear | - | 0.7241 | 72.41% |
| Hepatotoxicity | - | 0.9500 | 95.00% |
| skin sensitisation | - | 0.8630 | 86.30% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8866 | 88.66% |
| Acute Oral Toxicity (c) | III | 0.7338 | 73.38% |
| Estrogen receptor binding | + | 0.7443 | 74.43% |
| Androgen receptor binding | - | 0.6794 | 67.94% |
| Thyroid receptor binding | + | 0.5775 | 57.75% |
| Glucocorticoid receptor binding | - | 0.5455 | 54.55% |
| Aromatase binding | + | 0.6478 | 64.78% |
| PPAR gamma | + | 0.6833 | 68.33% |
| Honey bee toxicity | - | 0.7144 | 71.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | - | 0.6581 | 65.81% |
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 | 99.53% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.48% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.80% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.32% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.29% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.12% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.11% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.30% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.92% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.12% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.14% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.76% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.39% | 90.71% |
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 | 101423409 |
| LOTUS | LTS0117606 |
| wikiData | Q104917756 |