5-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
| Internal ID | 390df01c-dee0-40b0-a7b8-06e112a52121 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides |
| IUPAC Name | 5-[[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol |
| SMILES (Canonical) | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C(C(C(C5(C4O5)CO)O)O)O)O |
| SMILES (Isomeric) | C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C(C(C(C5(C4O5)CO)O)O)O)O |
| InChI | InChI=1S/C25H43NO20/c27-1-5-8(26-9-11(32)14(35)20(39)25(4-30)21(9)46-25)10(31)16(37)23(42-5)45-19-7(3-29)43-24(17(38)13(19)34)44-18-6(2-28)41-22(40)15(36)12(18)33/h5-24,26-40H,1-4H2 |
| InChI Key | PHKYGBHARUTZOY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H43NO20 |
| Molecular Weight | 677.60 g/mol |
| Exact Mass | 677.23784276 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | -9.20 |
| Atomic LogP (AlogP) | -10.38 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1710fd80-80a3-11ee-b634-87b441d0dc69.jpg "2D Structure of 5-[[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9707 | 97.07% |
| Caco-2 | - | 0.8971 | 89.71% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.5178 | 51.78% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.8962 | 89.62% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7235 | 72.35% |
| P-glycoprotein inhibitior | - | 0.5110 | 51.10% |
| P-glycoprotein substrate | - | 0.8382 | 83.82% |
| CYP3A4 substrate | + | 0.5738 | 57.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7954 | 79.54% |
| CYP3A4 inhibition | - | 0.9765 | 97.65% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.8082 | 80.82% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.8719 | 87.19% |
| CYP2C8 inhibition | - | 0.7470 | 74.70% |
| CYP inhibitory promiscuity | - | 0.8818 | 88.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6337 | 63.37% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8008 | 80.08% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.6282 | 62.82% |
| skin sensitisation | - | 0.8420 | 84.20% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5954 | 59.54% |
| Acute Oral Toxicity (c) | III | 0.4265 | 42.65% |
| Estrogen receptor binding | + | 0.6320 | 63.20% |
| Androgen receptor binding | + | 0.5760 | 57.60% |
| Thyroid receptor binding | - | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | - | 0.6394 | 63.94% |
| Aromatase binding | + | 0.7102 | 71.02% |
| PPAR gamma | + | 0.6078 | 60.78% |
| Honey bee toxicity | - | 0.6719 | 67.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.9234 | 92.34% |
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 | 97.72% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.43% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.65% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.37% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.01% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.64% | 95.83% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.48% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.81% | 83.57% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.31% | 89.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.72% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.68% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.62% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.09% | 85.14% |
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 | 85098367 |
| LOTUS | LTS0257463 |
| wikiData | Q104194747 |