(+)-Viniferether B
| Internal ID | a9c4d950-bef5-4619-906d-be91d62cca07 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | (1R,2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(R)-(4-hydroxyphenyl)-methoxymethyl]-2,3-dihydro-1H-indene-4,6-diol |
| SMILES (Canonical) | COC(C1C(C(C2=C1C=C(C=C2O)O)C3=CC(=CC(=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O |
| SMILES (Isomeric) | CO[C@H]([C@@H]1[C@@H]([C@H](C2=C1C=C(C=C2O)O)C3=CC(=CC(=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O |
| InChI | InChI=1S/C29H26O7/c1-36-29(16-4-8-19(31)9-5-16)28-23-13-22(34)14-24(35)27(23)26(17-10-20(32)12-21(33)11-17)25(28)15-2-6-18(30)7-3-15/h2-14,25-26,28-35H,1H3/t25-,26-,28+,29+/m1/s1 |
| InChI Key | XPDHVQUZVFHQNW-KFADFNFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H26O7 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.5977 | 59.77% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7584 | 75.84% |
| OATP2B1 inhibitior | + | 0.5719 | 57.19% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8392 | 83.92% |
| P-glycoprotein inhibitior | - | 0.4601 | 46.01% |
| P-glycoprotein substrate | - | 0.6312 | 63.12% |
| CYP3A4 substrate | + | 0.5275 | 52.75% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | + | 0.4123 | 41.23% |
| CYP3A4 inhibition | + | 0.5808 | 58.08% |
| CYP2C9 inhibition | + | 0.9093 | 90.93% |
| CYP2C19 inhibition | + | 0.9028 | 90.28% |
| CYP2D6 inhibition | - | 0.7618 | 76.18% |
| CYP1A2 inhibition | + | 0.9479 | 94.79% |
| CYP2C8 inhibition | + | 0.6799 | 67.99% |
| CYP inhibitory promiscuity | + | 0.8992 | 89.92% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4521 | 45.21% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.5221 | 52.21% |
| Skin irritation | - | 0.5721 | 57.21% |
| Skin corrosion | - | 0.8358 | 83.58% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8668 | 86.68% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5670 | 56.70% |
| Acute Oral Toxicity (c) | III | 0.5543 | 55.43% |
| Estrogen receptor binding | + | 0.7009 | 70.09% |
| Androgen receptor binding | + | 0.8472 | 84.72% |
| Thyroid receptor binding | + | 0.7095 | 70.95% |
| Glucocorticoid receptor binding | + | 0.7383 | 73.83% |
| Aromatase binding | + | 0.6749 | 67.49% |
| PPAR gamma | + | 0.8097 | 80.97% |
| Honey bee toxicity | - | 0.7852 | 78.52% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9629 | 96.29% |
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 | 97.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.05% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.02% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.31% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.26% | 89.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.13% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.78% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.56% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.61% | 100.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.59% | 91.23% |
| CHEMBL3194 | P02766 | Transthyretin | 82.47% | 90.71% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 81.29% | 93.33% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.13% | 91.79% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.09% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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