1-Sinapoyl-2-feruloylgentiobiose
| Internal ID | 9b094515-8a0e-4d89-b088-d2b1bb2cca3c |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides |
| IUPAC Name | [4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+ |
| InChI Key | QYKVHEQRAXPEEL-XVYDYJIPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C33H40O18 |
| Molecular Weight | 724.70 g/mol |
| Exact Mass | 724.22146442 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -1.43 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| 1-Sinapoyl-2-feruloylgentiobiose |
| CHEBI:197026 |
| DTXSID401341784 |
| [4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7974 | 79.74% |
| Caco-2 | - | 0.8910 | 89.10% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5365 | 53.65% |
| OATP2B1 inhibitior | - | 0.5804 | 58.04% |
| OATP1B1 inhibitior | + | 0.8431 | 84.31% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6567 | 65.67% |
| P-glycoprotein inhibitior | + | 0.6493 | 64.93% |
| P-glycoprotein substrate | - | 0.7364 | 73.64% |
| CYP3A4 substrate | + | 0.6020 | 60.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.8546 | 85.46% |
| CYP2C9 inhibition | - | 0.8867 | 88.67% |
| CYP2C19 inhibition | - | 0.9090 | 90.90% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.9369 | 93.69% |
| CYP2C8 inhibition | + | 0.6861 | 68.61% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9142 | 91.42% |
| Skin irritation | - | 0.8705 | 87.05% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7033 | 70.33% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.8466 | 84.66% |
| skin sensitisation | - | 0.8711 | 87.11% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9449 | 94.49% |
| Acute Oral Toxicity (c) | III | 0.7158 | 71.58% |
| Estrogen receptor binding | + | 0.7668 | 76.68% |
| Androgen receptor binding | - | 0.5378 | 53.78% |
| Thyroid receptor binding | + | 0.5679 | 56.79% |
| Glucocorticoid receptor binding | + | 0.6382 | 63.82% |
| Aromatase binding | - | 0.5058 | 50.58% |
| PPAR gamma | + | 0.7065 | 70.65% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8602 | 86.02% |
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 | 99.70% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.88% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.78% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.75% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.23% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 93.74% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.02% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.10% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.62% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.24% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.40% | 97.36% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.20% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.41% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.62% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.58% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.97% | 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 | 131750999 |
| LOTUS | LTS0000256 |
| wikiData | Q105230234 |