(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxynaphthalen-1-yl)oxyoxane-3,4,5-triol
| Internal ID | d72911f2-9112-493c-a78e-bd088f8d76c5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxynaphthalen-1-yl)oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O7/c17-7-12-13(19)14(20)15(21)16(23-12)22-11-6-5-10(18)8-3-1-2-4-9(8)11/h1-6,12-21H,7H2/t12-,13-,14+,15-,16-/m1/s1 |
| InChI Key | LTGVASJLENYPRP-IBEHDNSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O7 |
| Molecular Weight | 322.31 g/mol |
| Exact Mass | 322.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6630 | 66.30% |
| Caco-2 | - | 0.8304 | 83.04% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4988 | 49.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9517 | 95.17% |
| P-glycoprotein inhibitior | - | 0.9133 | 91.33% |
| P-glycoprotein substrate | - | 0.9691 | 96.91% |
| CYP3A4 substrate | - | 0.5080 | 50.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7927 | 79.27% |
| CYP3A4 inhibition | - | 0.9255 | 92.55% |
| CYP2C9 inhibition | - | 0.9272 | 92.72% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.8708 | 87.08% |
| CYP2C8 inhibition | - | 0.6097 | 60.97% |
| CYP inhibitory promiscuity | - | 0.7734 | 77.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6060 | 60.60% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.6672 | 66.72% |
| Skin irritation | - | 0.8186 | 81.86% |
| Skin corrosion | - | 0.9740 | 97.40% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5953 | 59.53% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7539 | 75.39% |
| Acute Oral Toxicity (c) | III | 0.5406 | 54.06% |
| Estrogen receptor binding | - | 0.6357 | 63.57% |
| Androgen receptor binding | - | 0.4869 | 48.69% |
| Thyroid receptor binding | + | 0.5920 | 59.20% |
| Glucocorticoid receptor binding | - | 0.4891 | 48.91% |
| Aromatase binding | - | 0.5181 | 51.81% |
| PPAR gamma | + | 0.7121 | 71.21% |
| Honey bee toxicity | - | 0.8270 | 82.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.6988 | 69.88% |
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 | 99.02% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.78% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.60% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.20% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.51% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.48% | 96.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.02% | 95.83% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.87% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.65% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.27% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.06% | 99.17% |
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