Hex(?1-2)Hex(?1-2)Hex(?1-2)Hex(?1-2)Hex(?1-1?)Hex
| Internal ID | 54e30e20-4d02-4529-adbd-576e8c9b736e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 2-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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/c37-1-7-13(43)19(49)25(55)31(57-7)63-27-21(51)15(45)9(3-39)59-33(27)64-28-22(52)16(46)10(4-40)60-34(28)65-29-23(53)17(47)11(5-41)61-35(29)66-30-24(54)18(48)12(6-42)62-36(30)67-32-26(56)20(50)14(44)8(2-38)58-32/h7-56H,1-6H2 |
| InChI Key | HNNDUVLZXRMTPS-UHFFFAOYSA-N |
| Popularity | 0 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 | -10.60 |
| Atomic LogP (AlogP) | -14.10 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9680 | 96.80% |
| Caco-2 | - | 0.8841 | 88.41% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9417 | 94.17% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7050 | 70.50% |
| P-glycoprotein inhibitior | + | 0.5981 | 59.81% |
| P-glycoprotein substrate | - | 0.9911 | 99.11% |
| CYP3A4 substrate | - | 0.5741 | 57.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| 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 | - | 0.9550 | 95.50% |
| 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 | - | 0.8853 | 88.53% |
| Skin irritation | - | 0.8992 | 89.92% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7841 | 78.41% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6005 | 60.05% |
| Acute Oral Toxicity (c) | IV | 0.6266 | 62.66% |
| Estrogen receptor binding | + | 0.7344 | 73.44% |
| Androgen receptor binding | + | 0.5819 | 58.19% |
| Thyroid receptor binding | - | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | - | 0.7498 | 74.98% |
| Aromatase binding | + | 0.6449 | 64.49% |
| PPAR gamma | + | 0.6131 | 61.31% |
| Honey bee toxicity | - | 0.6170 | 61.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| 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 | 91.39% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.13% | 95.93% |
| CHEMBL3589 | P55263 | Adenosine kinase | 87.00% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.65% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.62% | 86.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.58% | 96.61% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.53% | 83.57% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.22% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162914575 |
| LOTUS | LTS0139761 |
| wikiData | Q105030957 |