Vitexin-7-olate
| Internal ID | 97dc2be2-7447-46dc-8aa6-54a151c7c121 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | 5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-olate |
| SMILES (Canonical) | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)[O-])C4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-1/t14-,17-,18+,19-,21+/m1/s1 |
| InChI Key | SGEWCQFRYRRZDC-VPRICQMDSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C21H19O10- |
| Molecular Weight | 431.40 g/mol |
| Exact Mass | 431.09782180 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.54 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| 8C-hexosyl apigenin |
| vitexin anion |
| vitexin-7-olate anion |
| vitexin-7-olate(1-) |
| CHEBI:57963 |
| Q27125084 |
| (1S)-1,5-anhydro-1-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxido-4-oxo-4H-chromen-8-yl]-D-glucitol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5800 | 58.00% |
| Caco-2 | - | 0.8982 | 89.82% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Nucleus | 0.4800 | 48.00% |
| OATP2B1 inhibitior | + | 0.5895 | 58.95% |
| OATP1B1 inhibitior | + | 0.8177 | 81.77% |
| OATP1B3 inhibitior | + | 0.9647 | 96.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4583 | 45.83% |
| P-glycoprotein inhibitior | - | 0.6831 | 68.31% |
| P-glycoprotein substrate | - | 0.7978 | 79.78% |
| CYP3A4 substrate | + | 0.5656 | 56.56% |
| CYP2C9 substrate | - | 0.6142 | 61.42% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.8708 | 87.08% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.9111 | 91.11% |
| CYP2D6 inhibition | - | 0.9362 | 93.62% |
| CYP1A2 inhibition | - | 0.8174 | 81.74% |
| CYP2C8 inhibition | + | 0.7523 | 75.23% |
| CYP inhibitory promiscuity | - | 0.8286 | 82.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7139 | 71.39% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.7389 | 73.89% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | + | 0.5393 | 53.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4762 | 47.62% |
| Micronuclear | + | 0.6659 | 66.59% |
| Hepatotoxicity | - | 0.6946 | 69.46% |
| skin sensitisation | - | 0.8690 | 86.90% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7257 | 72.57% |
| Acute Oral Toxicity (c) | III | 0.3413 | 34.13% |
| Estrogen receptor binding | + | 0.7089 | 70.89% |
| Androgen receptor binding | + | 0.7835 | 78.35% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6695 | 66.95% |
| Aromatase binding | + | 0.5916 | 59.16% |
| PPAR gamma | + | 0.6958 | 69.58% |
| Honey bee toxicity | - | 0.7609 | 76.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6944 | 69.44% |
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 | 98.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.75% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.18% | 98.35% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.26% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 89.77% | 90.71% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 88.59% | 89.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.56% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.33% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.34% | 91.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.48% | 96.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.32% | 86.92% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 82.99% | 91.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.35% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.08% | 91.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.06% | 96.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.99% | 95.83% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.28% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.27% | 83.82% |
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