HexA(?1-3)6-deoxy-Hex(?1-2)6-deoxy-Hex
| Internal ID | b6d67d54-904d-4b43-8167-f2e3a02a8409 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 6-[3,5-dihydroxy-2-methyl-6-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)C)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)C)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C18H30O15/c1-3-5(19)8(22)14(16(28)29-3)33-18-11(25)12(6(20)4(2)30-18)31-17-10(24)7(21)9(23)13(32-17)15(26)27/h3-14,16-25,28H,1-2H3,(H,26,27) |
| InChI Key | ZQUWOSLNWMAXOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O15 |
| Molecular Weight | 486.40 g/mol |
| Exact Mass | 486.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -5.43 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6453 | 64.53% |
| Caco-2 | - | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7655 | 76.55% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9281 | 92.81% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9355 | 93.55% |
| P-glycoprotein inhibitior | - | 0.7946 | 79.46% |
| P-glycoprotein substrate | - | 0.9455 | 94.55% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8082 | 80.82% |
| CYP2D6 substrate | - | 0.8893 | 88.93% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.9614 | 96.14% |
| CYP2C19 inhibition | - | 0.9439 | 94.39% |
| CYP2D6 inhibition | - | 0.9453 | 94.53% |
| CYP1A2 inhibition | - | 0.9431 | 94.31% |
| CYP2C8 inhibition | - | 0.7927 | 79.27% |
| CYP inhibitory promiscuity | - | 0.8337 | 83.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9677 | 96.77% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.6953 | 69.53% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6690 | 66.90% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.7038 | 70.38% |
| skin sensitisation | - | 0.9145 | 91.45% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7941 | 79.41% |
| Acute Oral Toxicity (c) | III | 0.7049 | 70.49% |
| Estrogen receptor binding | + | 0.6101 | 61.01% |
| Androgen receptor binding | - | 0.6291 | 62.91% |
| Thyroid receptor binding | + | 0.5920 | 59.20% |
| Glucocorticoid receptor binding | - | 0.5836 | 58.36% |
| Aromatase binding | + | 0.5357 | 53.57% |
| PPAR gamma | + | 0.5265 | 52.65% |
| Honey bee toxicity | - | 0.8085 | 80.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.50% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.94% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.85% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.71% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.10% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.64% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21775647 |
| LOTUS | LTS0265555 |
| wikiData | Q105381767 |