1-Sinapoyl-2,2'-diferuloylgentiobiose
| Internal ID | c0e610c9-106c-4f85-9c38-ae9e60c26ea1 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides |
| IUPAC Name | [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H3/b12-7+,13-8+,14-9+/t30-,31-,36-,37-,38+,39+,40-,41-,42-,43+/m1/s1 |
| InChI Key | JULNRMTUIWVSQY-KAVFSUIXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C43H48O21 |
| Molecular Weight | 900.80 g/mol |
| Exact Mass | 900.26880854 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 17 |
| DTXSID201341819 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7974 | 79.74% |
| Caco-2 | - | 0.8706 | 87.06% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5365 | 53.65% |
| OATP2B1 inhibitior | - | 0.5753 | 57.53% |
| OATP1B1 inhibitior | + | 0.8369 | 83.69% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6847 | 68.47% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | - | 0.7513 | 75.13% |
| CYP3A4 substrate | + | 0.5918 | 59.18% |
| 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 | + | 0.6550 | 65.50% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.8705 | 87.05% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7768 | 77.68% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.7841 | 78.41% |
| skin sensitisation | - | 0.8711 | 87.11% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9579 | 95.79% |
| Acute Oral Toxicity (c) | III | 0.7158 | 71.58% |
| Estrogen receptor binding | + | 0.7910 | 79.10% |
| Androgen receptor binding | + | 0.5741 | 57.41% |
| Thyroid receptor binding | + | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | + | 0.6552 | 65.52% |
| Aromatase binding | + | 0.5661 | 56.61% |
| PPAR gamma | + | 0.7382 | 73.82% |
| Honey bee toxicity | - | 0.8282 | 82.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 | 99.68% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.85% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.93% | 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 | 93.71% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.22% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.13% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.62% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.61% | 86.92% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.12% | 80.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.40% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.87% | 97.09% |
| 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 | 101758854 |
| LOTUS | LTS0276498 |
| wikiData | Q105135318 |