Hex(?1-3)Hex(?1-1?)Hex
| Internal ID | 43b8a068-3ec2-47d8-bc16-ae1d67a6b068 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[3,5-dihydroxy-2-(hydroxymethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O16/c19-1-4-7(22)10(25)12(27)16(30-4)33-15-9(24)6(3-21)32-18(14(15)29)34-17-13(28)11(26)8(23)5(2-20)31-17/h4-29H,1-3H2 |
| InChI Key | VBMQKUDEYKVQNV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H32O16 |
| Molecular Weight | 504.40 g/mol |
| Exact Mass | 504.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 269.00 Ų |
| XlogP | -5.80 |
| Atomic LogP (AlogP) | -7.57 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9680 | 96.80% |
| Caco-2 | - | 0.9114 | 91.14% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein inhibitior | - | 0.8323 | 83.23% |
| P-glycoprotein substrate | - | 0.9892 | 98.92% |
| CYP3A4 substrate | - | 0.5900 | 59.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| 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 | - | 0.9468 | 94.68% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9142 | 91.42% |
| 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 | + | 0.7243 | 72.43% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.9250 | 92.50% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5864 | 58.64% |
| Acute Oral Toxicity (c) | IV | 0.6266 | 62.66% |
| Estrogen receptor binding | - | 0.5978 | 59.78% |
| Androgen receptor binding | - | 0.5606 | 56.06% |
| Thyroid receptor binding | + | 0.5827 | 58.27% |
| Glucocorticoid receptor binding | - | 0.7412 | 74.12% |
| Aromatase binding | + | 0.7610 | 76.10% |
| PPAR gamma | + | 0.5357 | 53.57% |
| Honey bee toxicity | - | 0.6706 | 67.06% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| 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 | 92.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.17% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.21% | 98.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.18% | 95.93% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.83% | 86.92% |
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 | 14605934 |
| LOTUS | LTS0182313 |
| wikiData | Q105283364 |