Glucosylsucrose derivative 4
| Internal ID | c42a9569-8a1f-44fa-b891-7032790b3f9f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2R,5S)-2-[(2R,3S,5S)-2-[(2R,5S)-2-[(2R,3S,5S)-2-[2-[(2S,3R,4R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H62O31/c37-1-8-14(44)20(50)25(55)31(57-8)62-26-21(51)15(45)9(2-38)58-32(26)63-27-22(52)16(46)10(3-39)59-33(27)64-28-23(53)17(47)11(4-40)60-34(28)65-29-24(54)18(48)12(5-41)61-35(29)67-36(7-43)30(56)19(49)13(6-42)66-36/h8-35,37-56H,1-7H2/t8?,9?,10?,11?,12?,13?,14-,15-,16-,17-,18?,19+,20?,21?,22?,23?,24?,25?,26+,27?,28+,29?,30-,31-,32-,33-,34-,35?,36+/m1/s1 |
| InChI Key | VKWVLHGKQXORNI-JIUNEZRZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C36H62O31 |
| Molecular Weight | 990.90 g/mol |
| Exact Mass | 990.32750517 g/mol |
| Topological Polar Surface Area (TPSA) | 506.00 Ų |
| XlogP | -10.10 |
| Atomic LogP (AlogP) | -14.10 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 17 |
| DTXSID501047676 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9685 | 96.85% |
| Caco-2 | - | 0.8871 | 88.71% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.7796 | 77.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9192 | 91.92% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7580 | 75.80% |
| P-glycoprotein inhibitior | + | 0.6347 | 63.47% |
| P-glycoprotein substrate | - | 0.9469 | 94.69% |
| CYP3A4 substrate | + | 0.5347 | 53.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.9410 | 94.10% |
| CYP2C9 inhibition | - | 0.9095 | 90.95% |
| CYP2C19 inhibition | - | 0.8373 | 83.73% |
| CYP2D6 inhibition | - | 0.9278 | 92.78% |
| CYP1A2 inhibition | - | 0.9418 | 94.18% |
| CYP2C8 inhibition | - | 0.8035 | 80.35% |
| CYP inhibitory promiscuity | - | 0.8369 | 83.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6497 | 64.97% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9051 | 90.51% |
| Skin irritation | - | 0.8917 | 89.17% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7622 | 76.22% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.9750 | 97.50% |
| skin sensitisation | - | 0.9425 | 94.25% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5794 | 57.94% |
| Acute Oral Toxicity (c) | IV | 0.5888 | 58.88% |
| Estrogen receptor binding | + | 0.7607 | 76.07% |
| Androgen receptor binding | + | 0.6093 | 60.93% |
| Thyroid receptor binding | - | 0.5244 | 52.44% |
| Glucocorticoid receptor binding | - | 0.6705 | 67.05% |
| Aromatase binding | + | 0.6470 | 64.70% |
| PPAR gamma | + | 0.6495 | 64.95% |
| Honey bee toxicity | - | 0.5792 | 57.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6750 | 67.50% |
| Fish aquatic toxicity | - | 0.7319 | 73.19% |
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 | 96.62% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.06% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.27% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.10% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.83% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.35% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.02% | 95.50% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 81.93% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.72% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.51% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.11% | 97.36% |
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 | 139584025 |
| LOTUS | LTS0062868 |
| wikiData | Q77278676 |