2-[(6-hydroxy-5,7-dimethyl-3-pentyl-3,4-dihydro-1H-isochromen-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 03ffb1d9-b296-4451-aad0-ff51518025eb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[(6-hydroxy-5,7-dimethyl-3-pentyl-3,4-dihydro-1H-isochromen-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O8/c1-4-5-6-7-13-8-14-11(2)17(24)12(3)21(15(14)10-28-13)30-22-20(27)19(26)18(25)16(9-23)29-22/h13,16,18-20,22-27H,4-10H2,1-3H3 |
| InChI Key | XUKJWPXLCBGIPO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O8 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[(6-hydroxy-5,7-dimethyl-3-pentyl-3,4-dihydro-1H-isochromen-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/41451570-850d-11ee-8ed5-d5743ce1fa3a.jpg "2D Structure of 2-[(6-hydroxy-5,7-dimethyl-3-pentyl-3,4-dihydro-1H-isochromen-8-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6059 | 60.59% |
| Caco-2 | - | 0.7391 | 73.91% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7010 | 70.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.8561 | 85.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6493 | 64.93% |
| P-glycoprotein inhibitior | - | 0.6670 | 66.70% |
| P-glycoprotein substrate | - | 0.6719 | 67.19% |
| CYP3A4 substrate | + | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.8756 | 87.56% |
| CYP2C9 inhibition | - | 0.8903 | 89.03% |
| CYP2C19 inhibition | - | 0.7204 | 72.04% |
| CYP2D6 inhibition | - | 0.9322 | 93.22% |
| CYP1A2 inhibition | - | 0.6631 | 66.31% |
| CYP2C8 inhibition | + | 0.6179 | 61.79% |
| CYP inhibitory promiscuity | - | 0.8706 | 87.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7094 | 70.94% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | - | 0.7987 | 79.87% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.6632 | 66.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7394 | 73.94% |
| skin sensitisation | - | 0.9075 | 90.75% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7577 | 75.77% |
| Acute Oral Toxicity (c) | III | 0.5819 | 58.19% |
| Estrogen receptor binding | + | 0.6519 | 65.19% |
| Androgen receptor binding | + | 0.6055 | 60.55% |
| Thyroid receptor binding | + | 0.5718 | 57.18% |
| Glucocorticoid receptor binding | + | 0.6022 | 60.22% |
| Aromatase binding | + | 0.5672 | 56.72% |
| PPAR gamma | - | 0.5165 | 51.65% |
| Honey bee toxicity | - | 0.9137 | 91.37% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5584 | 55.84% |
| Fish aquatic toxicity | + | 0.9618 | 96.18% |
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 | 97.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.43% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.07% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.90% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.48% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.29% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.76% | 96.21% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 87.74% | 95.64% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.69% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.52% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.87% | 96.37% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.85% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.74% | 93.65% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.62% | 80.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.90% | 82.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.87% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.80% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162880725 |
| LOTUS | LTS0144111 |
| wikiData | Q104201365 |