6-[5-(Dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,4,5-pentol
| Internal ID | bced8fd7-f3a5-4a02-8111-f027178ac0da |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 6-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,4,5-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H27AsO10/c1-14(2,22)3-8-11(20)12(21)13(24-8)23-5-7(17)10(19)9(18)6(16)4-15/h6-13,15-21H,3-5H2,1-2H3 |
| InChI Key | XFAPUGKMURZFRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H27AsO10 |
| Molecular Weight | 418.27 g/mol |
| Exact Mass | 418.082017 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.48 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 6-[5-(Dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,4,5-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/6-5-dimethylarsorylmethyl-34-dihydroxyoxolan-2-yloxyhexane-12345-pentol.jpg "2D Structure of 6-[5-(Dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxyhexane-1,2,3,4,5-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9177 | 91.77% |
| Caco-2 | - | 0.8794 | 87.94% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4874 | 48.74% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9352 | 93.52% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein inhibitior | - | 0.8259 | 82.59% |
| P-glycoprotein substrate | - | 0.9254 | 92.54% |
| CYP3A4 substrate | + | 0.5106 | 51.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.9401 | 94.01% |
| CYP2C9 inhibition | - | 0.8287 | 82.87% |
| CYP2C19 inhibition | - | 0.8187 | 81.87% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | - | 0.8284 | 82.84% |
| CYP2C8 inhibition | - | 0.9546 | 95.46% |
| CYP inhibitory promiscuity | - | 0.9716 | 97.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6257 | 62.57% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.9613 | 96.13% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5293 | 52.93% |
| Micronuclear | - | 0.8726 | 87.26% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8244 | 82.44% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.5482 | 54.82% |
| Estrogen receptor binding | - | 0.6450 | 64.50% |
| Androgen receptor binding | - | 0.7846 | 78.46% |
| Thyroid receptor binding | + | 0.6095 | 60.95% |
| Glucocorticoid receptor binding | - | 0.5845 | 58.45% |
| Aromatase binding | + | 0.5180 | 51.80% |
| PPAR gamma | - | 0.5431 | 54.31% |
| Honey bee toxicity | - | 0.9086 | 90.86% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8250 | 82.50% |
| Fish aquatic toxicity | - | 0.8297 | 82.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.48% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.17% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.23% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.39% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.01% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.47% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836674 |
| LOTUS | LTS0076593 |
| wikiData | Q105326892 |