2-[2-[2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 2b9d229f-8d05-43e0-a8d1-5813f0a8514a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[2-[2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OCC4C(C(C(O4)CO)O)O)C)O)O)C)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OCC4C(C(C(O4)CO)O)O)C)O)O)C)O)O)O)O)O |
| InChI | InChI=1S/C24H42O17/c1-6-11(26)16(31)19(34)22(36-6)40-21-18(33)13(28)8(3)38-24(21)41-20-17(32)12(27)7(2)37-23(20)35-5-10-15(30)14(29)9(4-25)39-10/h6-34H,4-5H2,1-3H3 |
| InChI Key | AVOYIDZTMJOOTC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H42O17 |
| Molecular Weight | 602.60 g/mol |
| Exact Mass | 602.24219987 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | -5.40 |
| Atomic LogP (AlogP) | -5.98 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[2-[2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cfab6f60-8698-11ee-a32b-17f4eaa9c7ad.jpg "2D Structure of 2-[2-[2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9260 | 92.60% |
| Caco-2 | - | 0.8848 | 88.48% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.7701 | 77.01% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9154 | 91.54% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8612 | 86.12% |
| P-glycoprotein inhibitior | - | 0.7031 | 70.31% |
| P-glycoprotein substrate | - | 0.9266 | 92.66% |
| CYP3A4 substrate | + | 0.5072 | 50.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.9279 | 92.79% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.8911 | 89.11% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.9276 | 92.76% |
| CYP2C8 inhibition | - | 0.8724 | 87.24% |
| CYP inhibitory promiscuity | - | 0.7664 | 76.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6722 | 67.22% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | - | 0.8900 | 89.00% |
| Skin corrosion | - | 0.9748 | 97.48% |
| Ames mutagenesis | - | 0.6808 | 68.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6777 | 67.77% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.8822 | 88.22% |
| skin sensitisation | - | 0.9406 | 94.06% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6860 | 68.60% |
| Acute Oral Toxicity (c) | III | 0.5453 | 54.53% |
| Estrogen receptor binding | + | 0.5706 | 57.06% |
| Androgen receptor binding | - | 0.6697 | 66.97% |
| Thyroid receptor binding | + | 0.5398 | 53.98% |
| Glucocorticoid receptor binding | - | 0.5063 | 50.63% |
| Aromatase binding | + | 0.6839 | 68.39% |
| PPAR gamma | + | 0.5428 | 54.28% |
| Honey bee toxicity | - | 0.7839 | 78.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.6705 | 67.05% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.47% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.37% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.02% | 97.36% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.64% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.43% | 94.73% |
| CHEMBL3589 | P55263 | Adenosine kinase | 83.06% | 98.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.18% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.97% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
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 | 162948648 |
| LOTUS | LTS0235052 |
| wikiData | Q104919690 |