HexA(?1-2)Hex(?1-3)Hex
| Internal ID | d27a4621-0bf2-42dc-bb85-a3c476b3f30b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 6-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O17/c19-1-3-5(21)8(24)14(35-17-10(26)7(23)9(25)13(34-17)15(28)29)18(32-3)33-12-6(22)4(2-20)31-16(30)11(12)27/h3-14,16-27,30H,1-2H2,(H,28,29) |
| InChI Key | MORJZMNZWXVGAZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O17 |
| Molecular Weight | 518.40 g/mol |
| Exact Mass | 518.14829948 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | -5.50 |
| Atomic LogP (AlogP) | -7.48 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9451 | 94.51% |
| Caco-2 | - | 0.9048 | 90.48% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7647 | 76.47% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9029 | 90.29% |
| P-glycoprotein inhibitior | - | 0.8128 | 81.28% |
| P-glycoprotein substrate | - | 0.9776 | 97.76% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.9569 | 95.69% |
| CYP2C9 inhibition | - | 0.9464 | 94.64% |
| CYP2C19 inhibition | - | 0.9418 | 94.18% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.9680 | 96.80% |
| CYP2C8 inhibition | - | 0.7753 | 77.53% |
| CYP inhibitory promiscuity | - | 0.9098 | 90.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7125 | 71.25% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9324 | 93.24% |
| Skin irritation | - | 0.8918 | 89.18% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4358 | 43.58% |
| Micronuclear | - | 0.7541 | 75.41% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.9416 | 94.16% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7299 | 72.99% |
| Acute Oral Toxicity (c) | IV | 0.5991 | 59.91% |
| Estrogen receptor binding | + | 0.5619 | 56.19% |
| Androgen receptor binding | + | 0.5775 | 57.75% |
| Thyroid receptor binding | + | 0.5312 | 53.12% |
| Glucocorticoid receptor binding | - | 0.7181 | 71.81% |
| Aromatase binding | + | 0.7148 | 71.48% |
| PPAR gamma | - | 0.4944 | 49.44% |
| Honey bee toxicity | - | 0.7263 | 72.63% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7055 | 70.55% |
| Fish aquatic toxicity | - | 0.8332 | 83.32% |
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 | 91.10% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.06% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.99% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.38% | 92.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.36% | 86.92% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.13% | 83.57% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.98% | 97.36% |
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 | 163021418 |
| LOTUS | LTS0091074 |
| wikiData | Q105169103 |