2''-O-Vanilloylvitexin
| Internal ID | 195b1e44-64ab-4c7d-8754-9ed4bf288488 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | [(2S,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)OC2[C@H]([C@@H](C(O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O |
| InChI | InChI=1S/C29H26O13/c1-39-20-8-13(4-7-15(20)32)29(38)42-28-25(37)24(36)21(11-30)41-27(28)23-17(34)9-16(33)22-18(35)10-19(40-26(22)23)12-2-5-14(31)6-3-12/h2-10,21,24-25,27-28,30-34,36-37H,11H2,1H3/t21?,24-,25+,27+,28?/m1/s1 |
| InChI Key | QMQSMTIVSXVODH-WOZBYXDESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H26O13 |
| Molecular Weight | 582.50 g/mol |
| Exact Mass | 582.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| LMPK12110257 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5915 | 59.15% |
| Caco-2 | - | 0.9119 | 91.19% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5769 | 57.69% |
| OATP2B1 inhibitior | - | 0.6959 | 69.59% |
| OATP1B1 inhibitior | + | 0.7773 | 77.73% |
| OATP1B3 inhibitior | + | 0.9835 | 98.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8391 | 83.91% |
| P-glycoprotein inhibitior | + | 0.7038 | 70.38% |
| P-glycoprotein substrate | - | 0.5177 | 51.77% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 0.7951 | 79.51% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.8902 | 89.02% |
| CYP2C19 inhibition | - | 0.9278 | 92.78% |
| CYP2D6 inhibition | - | 0.9639 | 96.39% |
| CYP1A2 inhibition | - | 0.9238 | 92.38% |
| CYP2C8 inhibition | + | 0.8584 | 85.84% |
| CYP inhibitory promiscuity | - | 0.8531 | 85.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6954 | 69.54% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8921 | 89.21% |
| Skin irritation | - | 0.8345 | 83.45% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.6192 | 61.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7262 | 72.62% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9384 | 93.84% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8060 | 80.60% |
| Acute Oral Toxicity (c) | III | 0.6154 | 61.54% |
| Estrogen receptor binding | + | 0.7829 | 78.29% |
| Androgen receptor binding | + | 0.7999 | 79.99% |
| Thyroid receptor binding | - | 0.5084 | 50.84% |
| Glucocorticoid receptor binding | + | 0.6648 | 66.48% |
| Aromatase binding | - | 0.5492 | 54.92% |
| PPAR gamma | + | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.7517 | 75.17% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7782 | 77.82% |
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 | 98.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.09% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.67% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.51% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.01% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 93.86% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.03% | 96.21% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 90.67% | 89.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.64% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.61% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.32% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.71% | 97.28% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.68% | 95.83% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.79% | 97.14% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 83.14% | 97.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.43% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.24% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.83% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.41% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44257713 |
| LOTUS | LTS0241697 |
| wikiData | Q105224127 |