[5-Hydroxy-6-(2-phenylethoxy)-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | ac5efba6-a1bf-43f6-b44c-c8f882aff510 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [5-hydroxy-6-(2-phenylethoxy)-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H46O18/c1-16-24(40)26(42)29(45)35(49-16)53-32-30(46)34(47-12-11-17-5-3-2-4-6-17)51-22(15-48-33-28(44)27(43)25(41)21(14-36)50-33)31(32)52-23(39)10-8-18-7-9-19(37)20(38)13-18/h2-10,13,16,21-22,24-38,40-46H,11-12,14-15H2,1H3 |
| InChI Key | LXLTWMNTGBZOLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H46O18 |
| Molecular Weight | 754.70 g/mol |
| Exact Mass | 754.26841461 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -2.60 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-6-(2-phenylethoxy)-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f5f5a600-8604-11ee-8392-99d3bd936ec1.jpg "2D Structure of [5-Hydroxy-6-(2-phenylethoxy)-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7512 | 75.12% |
| Caco-2 | - | 0.9043 | 90.43% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.9286 | 92.86% |
| Subcellular localzation | Mitochondria | 0.7836 | 78.36% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8453 | 84.53% |
| OATP1B3 inhibitior | + | 0.9632 | 96.32% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8670 | 86.70% |
| P-glycoprotein inhibitior | - | 0.5132 | 51.32% |
| P-glycoprotein substrate | - | 0.5658 | 56.58% |
| CYP3A4 substrate | + | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.7548 | 75.48% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.8666 | 86.66% |
| CYP2C8 inhibition | + | 0.7608 | 76.08% |
| CYP inhibitory promiscuity | - | 0.7002 | 70.02% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6737 | 67.37% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.8386 | 83.86% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7326 | 73.26% |
| Micronuclear | - | 0.6567 | 65.67% |
| Hepatotoxicity | - | 0.9000 | 90.00% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9527 | 95.27% |
| Acute Oral Toxicity (c) | III | 0.7702 | 77.02% |
| Estrogen receptor binding | + | 0.8035 | 80.35% |
| Androgen receptor binding | - | 0.6563 | 65.63% |
| Thyroid receptor binding | + | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | - | 0.4949 | 49.49% |
| Aromatase binding | - | 0.5242 | 52.42% |
| PPAR gamma | + | 0.7111 | 71.11% |
| Honey bee toxicity | - | 0.6845 | 68.45% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.7970 | 79.70% |
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 | 99.78% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.78% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.68% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.30% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.29% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.54% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.48% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.45% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.86% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 83.22% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.81% | 80.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.44% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.72% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.64% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163024007 |
| LOTUS | LTS0203128 |
| wikiData | Q105158926 |