2-[3-[2,3-Bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 0f0b46ed-0ace-4611-8459-1d12ef2c36d8 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
| IUPAC Name | 2-[3-[2,3-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H44O16/c41-15-27-33(47)35(49)37(51)39(55-27)53-25-11-19(9-23(45)13-25)31-29(17-1-5-21(43)6-2-17)30(18-3-7-22(44)8-4-18)32(31)20-10-24(46)14-26(12-20)54-40-38(52)36(50)34(48)28(16-42)56-40/h1-14,27-52H,15-16H2 |
| InChI Key | AQUVKJKVASGNFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H44O16 |
| Molecular Weight | 780.80 g/mol |
| Exact Mass | 780.26293531 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[3-[2,3-Bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/98c0e020-8635-11ee-a1c8-73910e809d88.jpg "2D Structure of 2-[3-[2,3-Bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8669 | 86.69% |
| Caco-2 | - | 0.9086 | 90.86% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6892 | 68.92% |
| OATP2B1 inhibitior | - | 0.5714 | 57.14% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7130 | 71.30% |
| P-glycoprotein inhibitior | + | 0.6011 | 60.11% |
| P-glycoprotein substrate | - | 0.9325 | 93.25% |
| CYP3A4 substrate | + | 0.5095 | 50.95% |
| CYP2C9 substrate | - | 0.7913 | 79.13% |
| CYP2D6 substrate | - | 0.8145 | 81.45% |
| CYP3A4 inhibition | - | 0.9106 | 91.06% |
| CYP2C9 inhibition | - | 0.8945 | 89.45% |
| CYP2C19 inhibition | - | 0.8829 | 88.29% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.9375 | 93.75% |
| CYP2C8 inhibition | + | 0.6227 | 62.27% |
| CYP inhibitory promiscuity | - | 0.6950 | 69.50% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5297 | 52.97% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8895 | 88.95% |
| Skin irritation | - | 0.8426 | 84.26% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.6291 | 62.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8695 | 86.95% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.9016 | 90.16% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5066 | 50.66% |
| Acute Oral Toxicity (c) | III | 0.5589 | 55.89% |
| Estrogen receptor binding | + | 0.7982 | 79.82% |
| Androgen receptor binding | + | 0.6589 | 65.89% |
| Thyroid receptor binding | + | 0.5795 | 57.95% |
| Glucocorticoid receptor binding | - | 0.7073 | 70.73% |
| Aromatase binding | + | 0.5626 | 56.26% |
| PPAR gamma | + | 0.7844 | 78.44% |
| Honey bee toxicity | - | 0.7882 | 78.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6481 | 64.81% |
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 | 98.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.70% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.31% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.34% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.08% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.02% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.27% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.47% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.28% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.69% | 89.67% |
| CHEMBL3194 | P02766 | Transthyretin | 80.36% | 90.71% |
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 | 85111882 |
| LOTUS | LTS0218830 |
| wikiData | Q104665455 |