[4-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 0465136f-1ff4-450e-8614-6dab3272dcca |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [4-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H44O19/c1-14-24(42)26(44)31(53-33-27(45)25(43)21(12-35)49-33)34(48-14)52-30-28(46)32(47-9-8-16-3-6-18(38)20(40)11-16)50-22(13-36)29(30)51-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3 |
| InChI Key | SIIVMQPUWSNJHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H44O19 |
| Molecular Weight | 756.70 g/mol |
| Exact Mass | 756.24767917 g/mol |
| Topological Polar Surface Area (TPSA) | 304.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -2.55 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [4-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a47422e0-85b7-11ee-83bd-71597aa847a1.jpg "2D Structure of [4-[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6171 | 61.71% |
| Caco-2 | - | 0.8978 | 89.78% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.8356 | 83.56% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8691 | 86.91% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8095 | 80.95% |
| P-glycoprotein inhibitior | - | 0.4652 | 46.52% |
| P-glycoprotein substrate | - | 0.5934 | 59.34% |
| CYP3A4 substrate | + | 0.6654 | 66.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.8469 | 84.69% |
| CYP2C9 inhibition | - | 0.6995 | 69.95% |
| CYP2C19 inhibition | - | 0.7728 | 77.28% |
| CYP2D6 inhibition | - | 0.8743 | 87.43% |
| CYP1A2 inhibition | - | 0.7752 | 77.52% |
| CYP2C8 inhibition | + | 0.7020 | 70.20% |
| CYP inhibitory promiscuity | + | 0.5591 | 55.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5919 | 59.19% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9110 | 91.10% |
| Skin irritation | - | 0.8301 | 83.01% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7879 | 78.79% |
| Micronuclear | - | 0.6367 | 63.67% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9655 | 96.55% |
| Acute Oral Toxicity (c) | III | 0.7643 | 76.43% |
| Estrogen receptor binding | + | 0.7955 | 79.55% |
| Androgen receptor binding | - | 0.6822 | 68.22% |
| Thyroid receptor binding | + | 0.5257 | 52.57% |
| Glucocorticoid receptor binding | + | 0.5513 | 55.13% |
| Aromatase binding | + | 0.5395 | 53.95% |
| PPAR gamma | + | 0.7065 | 70.65% |
| Honey bee toxicity | - | 0.6591 | 65.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8458 | 84.58% |
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 | 99.71% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.33% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.60% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.38% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.31% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.45% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 93.43% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.40% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.77% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.57% | 97.36% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.36% | 80.78% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.61% | 96.37% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.48% | 90.00% |
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 | 162912984 |
| LOTUS | LTS0130092 |
| wikiData | Q105253778 |