Hex(?1-4)[HexA(?1-6)]Hex(?1-4)3-deoxy-Oct2ulo-onic
| Internal ID | 78471844-484f-4149-a226-96a26c4248ae |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 4-[6-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxymethyl]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(1,2-dihydroxyethyl)-2,5-dihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O24/c27-2-5(29)18-10(31)6(1-26(43,50-18)25(41)42)45-23-17(38)14(35)19(48-24-16(37)11(32)9(30)7(3-28)46-24)8(47-23)4-44-22-15(36)12(33)13(34)20(49-22)21(39)40/h5-20,22-24,27-38,43H,1-4H2,(H,39,40)(H,41,42) |
| InChI Key | DCFCAEIDMVHRAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O24 |
| Molecular Weight | 738.60 g/mol |
| Exact Mass | 738.20660220 g/mol |
| Topological Polar Surface Area (TPSA) | 402.00 Ų |
| XlogP | -7.90 |
| Atomic LogP (AlogP) | -9.81 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of Hex(?1-4)[HexA(?1-6)]Hex(?1-4)3-deoxy-Oct2ulo-onic](https://plantaedb.com/storage/docs/compounds/2023/11/hex1-4hexa1-6hex1-43-deoxy-oct2ulo-onic.jpg "2D Structure of Hex(?1-4)[HexA(?1-6)]Hex(?1-4)3-deoxy-Oct2ulo-onic")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9734 | 97.34% |
| Caco-2 | - | 0.9048 | 90.48% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7048 | 70.48% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8265 | 82.65% |
| P-glycoprotein inhibitior | - | 0.4933 | 49.33% |
| P-glycoprotein substrate | - | 0.7350 | 73.50% |
| CYP3A4 substrate | + | 0.6517 | 65.17% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.9382 | 93.82% |
| CYP2C9 inhibition | - | 0.9556 | 95.56% |
| CYP2C19 inhibition | - | 0.9485 | 94.85% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.9727 | 97.27% |
| CYP2C8 inhibition | - | 0.5801 | 58.01% |
| CYP inhibitory promiscuity | - | 0.9790 | 97.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7223 | 72.23% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.8838 | 88.38% |
| Skin corrosion | - | 0.9565 | 95.65% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7112 | 71.12% |
| Micronuclear | - | 0.6741 | 67.41% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9362 | 93.62% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7786 | 77.86% |
| Acute Oral Toxicity (c) | IV | 0.4989 | 49.89% |
| Estrogen receptor binding | + | 0.7007 | 70.07% |
| Androgen receptor binding | + | 0.5582 | 55.82% |
| Thyroid receptor binding | - | 0.5726 | 57.26% |
| Glucocorticoid receptor binding | - | 0.5918 | 59.18% |
| Aromatase binding | + | 0.6121 | 61.21% |
| PPAR gamma | + | 0.5860 | 58.60% |
| Honey bee toxicity | - | 0.5817 | 58.17% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.8258 | 82.58% |
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 | 96.96% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.47% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.99% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.25% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.41% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.04% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.73% | 97.09% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.65% | 92.32% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.31% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.41% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.51% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.35% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.05% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.64% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.56% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.98% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.92% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.82% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.08% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162890891 |
| LOTUS | LTS0134286 |
| wikiData | Q104975244 |