6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(2,4,5,6-tetrahydroxyhexan-3-yloxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | 64da75fb-5926-4fe6-b1cc-5a0f423f510c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2,4,5,6-tetrahydroxyhexan-3-yloxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O16/c1-4(21)13(7(23)5(22)2-19)32-17-12(28)10(26)14(6(3-20)31-17)33-18-11(27)8(24)9(25)15(34-18)16(29)30/h4-15,17-28H,2-3H2,1H3,(H,29,30) |
| InChI Key | CNKXITIJMGZKOA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H32O16 |
| Molecular Weight | 504.40 g/mol |
| Exact Mass | 504.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 277.00 Ų |
| XlogP | -6.10 |
| Atomic LogP (AlogP) | -6.82 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(2,4,5,6-tetrahydroxyhexan-3-yloxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/02e5ed60-85de-11ee-a961-cf338d28d238.jpg "2D Structure of 6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(2,4,5,6-tetrahydroxyhexan-3-yloxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9279 | 92.79% |
| Caco-2 | - | 0.9170 | 91.70% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7462 | 74.62% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | - | 0.7679 | 76.79% |
| P-glycoprotein substrate | - | 0.8812 | 88.12% |
| CYP3A4 substrate | + | 0.5662 | 56.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.9661 | 96.61% |
| CYP2C9 inhibition | - | 0.9703 | 97.03% |
| CYP2C19 inhibition | - | 0.9705 | 97.05% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.9676 | 96.76% |
| CYP2C8 inhibition | - | 0.8362 | 83.62% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7290 | 72.90% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9425 | 94.25% |
| Skin irritation | - | 0.8788 | 87.88% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6961 | 69.61% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9497 | 94.97% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7966 | 79.66% |
| Acute Oral Toxicity (c) | III | 0.4796 | 47.96% |
| Estrogen receptor binding | + | 0.5935 | 59.35% |
| Androgen receptor binding | - | 0.5329 | 53.29% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | - | 0.6191 | 61.91% |
| Aromatase binding | + | 0.6121 | 61.21% |
| PPAR gamma | - | 0.5905 | 59.05% |
| Honey bee toxicity | - | 0.7514 | 75.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | - | 0.8753 | 87.53% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.60% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.20% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.49% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.33% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.20% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.20% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.98% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.93% | 87.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.21% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.33% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.18% | 86.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.07% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162879797 |
| LOTUS | LTS0106189 |
| wikiData | Q105102884 |