4-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,5,6-pentol
| Internal ID | 1aa6c1bf-17ab-4447-ae4b-df8b99439e09 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 4-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,5,6-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H24O11/c13-1-4(16)7(19)10(5(17)2-14)22-12-9(21)8(20)11(23-12)6(18)3-15/h4-21H,1-3H2 |
| InChI Key | FDEAWJYWYKDVCX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H24O11 |
| Molecular Weight | 344.31 g/mol |
| Exact Mass | 344.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | -5.20 |
| Atomic LogP (AlogP) | -5.76 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| 133524-23-9 |
![2D Structure of 4-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,5,6-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/4-5-12-dihydroxyethyl-34-dihydroxyoxolan-2-yloxyhexane-12356-pentol.jpg "2D Structure of 4-[5-(1,2-Dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,5,6-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8238 | 82.38% |
| Caco-2 | - | 0.9170 | 91.70% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5942 | 59.42% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9546 | 95.46% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9723 | 97.23% |
| P-glycoprotein inhibitior | - | 0.9086 | 90.86% |
| P-glycoprotein substrate | - | 0.9075 | 90.75% |
| CYP3A4 substrate | - | 0.5192 | 51.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| CYP3A4 inhibition | - | 0.9781 | 97.81% |
| CYP2C9 inhibition | - | 0.9484 | 94.84% |
| CYP2C19 inhibition | - | 0.9249 | 92.49% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8918 | 89.18% |
| CYP2C8 inhibition | - | 0.9152 | 91.52% |
| CYP inhibitory promiscuity | - | 0.9311 | 93.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6412 | 64.12% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | - | 0.8166 | 81.66% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4921 | 49.21% |
| Micronuclear | - | 0.8726 | 87.26% |
| Hepatotoxicity | - | 0.7322 | 73.22% |
| skin sensitisation | - | 0.9385 | 93.85% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4790 | 47.90% |
| Acute Oral Toxicity (c) | IV | 0.6582 | 65.82% |
| Estrogen receptor binding | - | 0.8004 | 80.04% |
| Androgen receptor binding | - | 0.7429 | 74.29% |
| Thyroid receptor binding | + | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | - | 0.7976 | 79.76% |
| Aromatase binding | + | 0.5782 | 57.82% |
| PPAR gamma | - | 0.5400 | 54.00% |
| Honey bee toxicity | - | 0.8448 | 84.48% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8634 | 86.34% |
| Fish aquatic toxicity | - | 0.9249 | 92.49% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.01% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.77% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.01% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.67% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.47% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.40% | 98.95% |
| CHEMBL3589 | P55263 | Adenosine kinase | 84.17% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.54% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.29% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.50% | 98.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.34% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.25% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 18534247 |
| LOTUS | LTS0169608 |
| wikiData | Q104993541 |