Hex(?1-2)[Hex(?1-3)]Hex(?1-2)Hex(?1-2)Hex
| Internal ID | 36d58728-4faf-4261-b234-015d9da42a74 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 3-[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O26/c31-1-6-13(38)18(43)23(26(47)48-6)54-29-24(19(44)14(39)9(4-34)51-29)55-30-25(56-28-21(46)17(42)12(37)8(3-33)50-28)22(15(40)10(5-35)52-30)53-27-20(45)16(41)11(36)7(2-32)49-27/h6-47H,1-5H2 |
| InChI Key | RGFRDUYOMUNVKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O26 |
| Molecular Weight | 828.70 g/mol |
| Exact Mass | 828.27468176 g/mol |
| Topological Polar Surface Area (TPSA) | 427.00 Ų |
| XlogP | -9.00 |
| Atomic LogP (AlogP) | -11.92 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of Hex(?1-2)[Hex(?1-3)]Hex(?1-2)Hex(?1-2)Hex](https://plantaedb.com/storage/docs/compounds/2023/11/hex1-2hex1-3hex1-2hex1-2hex.jpg "2D Structure of Hex(?1-2)[Hex(?1-3)]Hex(?1-2)Hex(?1-2)Hex")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9680 | 96.80% |
| Caco-2 | - | 0.9019 | 90.19% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9285 | 92.85% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7955 | 79.55% |
| P-glycoprotein inhibitior | - | 0.5829 | 58.29% |
| P-glycoprotein substrate | - | 0.9732 | 97.32% |
| CYP3A4 substrate | - | 0.5128 | 51.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| 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 | - | 0.8953 | 89.53% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8930 | 89.30% |
| Skin irritation | - | 0.8992 | 89.92% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7860 | 78.60% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6329 | 63.29% |
| Acute Oral Toxicity (c) | IV | 0.6266 | 62.66% |
| Estrogen receptor binding | + | 0.6142 | 61.42% |
| Androgen receptor binding | + | 0.6167 | 61.67% |
| Thyroid receptor binding | - | 0.5070 | 50.70% |
| Glucocorticoid receptor binding | - | 0.7384 | 73.84% |
| Aromatase binding | + | 0.7343 | 73.43% |
| PPAR gamma | + | 0.5784 | 57.84% |
| Honey bee toxicity | - | 0.6445 | 64.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| 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 | 91.69% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.57% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.62% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.56% | 98.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.71% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.20% | 99.17% |
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 | 78053608 |
| LOTUS | LTS0239489 |
| wikiData | Q105235807 |