2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triol
| Internal ID | ba00df58-8308-40a2-b948-a3bd2498dc26 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O |
| SMILES (Isomeric) | C1C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)O)O)O)O)(CO)O |
| InChI | InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2 |
| InChI Key | NJMQSVWMCODQIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O10 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| Benzyl alcohol + Hex-Pen |
![2D Structure of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-34-dihydroxy-4-hydroxymethyloxolan-2-yloxymethyl-6-phenylmethoxyoxane-345-triol.jpg "2D Structure of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-phenylmethoxyoxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8983 | 89.83% |
| Caco-2 | - | 0.8109 | 81.09% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7095 | 70.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7771 | 77.71% |
| P-glycoprotein inhibitior | - | 0.8108 | 81.08% |
| P-glycoprotein substrate | - | 0.8967 | 89.67% |
| CYP3A4 substrate | + | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8258 | 82.58% |
| CYP3A4 inhibition | - | 0.9421 | 94.21% |
| CYP2C9 inhibition | - | 0.9204 | 92.04% |
| CYP2C19 inhibition | - | 0.8472 | 84.72% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.9391 | 93.91% |
| CYP2C8 inhibition | + | 0.5304 | 53.04% |
| CYP inhibitory promiscuity | - | 0.8775 | 87.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | - | 0.9554 | 95.54% |
| Skin irritation | - | 0.8548 | 85.48% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6968 | 69.68% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.8028 | 80.28% |
| skin sensitisation | - | 0.9060 | 90.60% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6195 | 61.95% |
| Acute Oral Toxicity (c) | III | 0.5549 | 55.49% |
| Estrogen receptor binding | + | 0.6577 | 65.77% |
| Androgen receptor binding | - | 0.5280 | 52.80% |
| Thyroid receptor binding | + | 0.6338 | 63.38% |
| Glucocorticoid receptor binding | + | 0.5541 | 55.41% |
| Aromatase binding | + | 0.7387 | 73.87% |
| PPAR gamma | + | 0.7996 | 79.96% |
| Honey bee toxicity | - | 0.8321 | 83.21% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6150 | 61.50% |
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 | 97.77% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.73% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.52% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.87% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.03% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.46% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.29% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.55% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14079044 |
| LOTUS | LTS0232027 |
| wikiData | Q105180219 |