Hex(?1-2)Hex(?1-2)Hex(?1-2)Hex(?1-2)Hex(?1-2)Hex(?1-2)Hex
| Internal ID | 4d96310a-6d4a-483e-91c4-548aaba976ec |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 3-[3-[3-[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H72O36/c43-1-8-16(51)23(58)30(36(65)66-8)73-38-32(25(60)18(53)10(3-45)68-38)75-40-34(27(62)20(55)12(5-47)70-40)77-42-35(28(63)21(56)14(7-49)72-42)78-41-33(26(61)19(54)13(6-48)71-41)76-39-31(24(59)17(52)11(4-46)69-39)74-37-29(64)22(57)15(50)9(2-44)67-37/h8-65H,1-7H2 |
| InChI Key | OWLYYCIHBHFPJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H72O36 |
| Molecular Weight | 1153.00 g/mol |
| Exact Mass | 1152.3803286 g/mol |
| Topological Polar Surface Area (TPSA) | 585.00 Ų |
| XlogP | -12.20 |
| Atomic LogP (AlogP) | -16.28 |
| H-Bond Acceptor | 36 |
| H-Bond Donor | 23 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9680 | 96.80% |
| Caco-2 | - | 0.8743 | 87.43% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7116 | 71.16% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9291 | 92.91% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5130 | 51.30% |
| P-glycoprotein inhibitior | + | 0.6526 | 65.26% |
| P-glycoprotein substrate | - | 0.9844 | 98.44% |
| CYP3A4 substrate | - | 0.5464 | 54.64% |
| 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 | - | 0.9327 | 93.27% |
| CYP inhibitory promiscuity | - | 0.8898 | 88.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8904 | 89.04% |
| Skin irritation | - | 0.8992 | 89.92% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8202 | 82.02% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.9455 | 94.55% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | IV | 0.6266 | 62.66% |
| Estrogen receptor binding | + | 0.7462 | 74.62% |
| Androgen receptor binding | + | 0.6286 | 62.86% |
| Thyroid receptor binding | - | 0.5119 | 51.19% |
| Glucocorticoid receptor binding | - | 0.6801 | 68.01% |
| Aromatase binding | + | 0.5982 | 59.82% |
| PPAR gamma | + | 0.6718 | 67.18% |
| Honey bee toxicity | - | 0.6388 | 63.88% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| 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 | 91.96% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.05% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.04% | 96.09% |
| CHEMBL3589 | P55263 | Adenosine kinase | 86.78% | 98.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.83% | 86.92% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.01% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162978225 |
| LOTUS | LTS0242701 |
| wikiData | Q105202090 |