Malvidin 5-glucoside
| Internal ID | beae0de1-2ea5-4ee7-b515-acd2a0d4cb38 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6S)-2-[3,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)18(15)27)22-12(26)7-11-13(33-22)5-10(25)6-14(11)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20-,21+,23+/m0/s1 |
| InChI Key | SOXSMGAIQXLMOM-MNSFUXDKSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C23H25O12+ |
| Molecular Weight | 493.40 g/mol |
| Exact Mass | 493.13460123 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8201 | 82.01% |
| Caco-2 | - | 0.8704 | 87.04% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4444 | 44.44% |
| OATP2B1 inhibitior | - | 0.5581 | 55.81% |
| OATP1B1 inhibitior | + | 0.8831 | 88.31% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6455 | 64.55% |
| P-glycoprotein inhibitior | - | 0.4737 | 47.37% |
| P-glycoprotein substrate | - | 0.6929 | 69.29% |
| CYP3A4 substrate | + | 0.5888 | 58.88% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8108 | 81.08% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.9021 | 90.21% |
| CYP2C19 inhibition | - | 0.8659 | 86.59% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | - | 0.8736 | 87.36% |
| CYP2C8 inhibition | + | 0.7257 | 72.57% |
| CYP inhibitory promiscuity | - | 0.7446 | 74.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6723 | 67.23% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.8299 | 82.99% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8048 | 80.48% |
| Micronuclear | + | 0.6659 | 66.59% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9296 | 92.96% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7092 | 70.92% |
| Acute Oral Toxicity (c) | III | 0.6596 | 65.96% |
| Estrogen receptor binding | + | 0.7756 | 77.56% |
| Androgen receptor binding | - | 0.4868 | 48.68% |
| Thyroid receptor binding | + | 0.6076 | 60.76% |
| Glucocorticoid receptor binding | + | 0.5708 | 57.08% |
| Aromatase binding | + | 0.6415 | 64.15% |
| PPAR gamma | + | 0.6757 | 67.57% |
| Honey bee toxicity | - | 0.7934 | 79.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.6806 | 68.06% |
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 | 98.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.41% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.20% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.14% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.62% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.86% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.42% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.01% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.99% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.67% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.25% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.15% | 96.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.00% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163184510 |
| LOTUS | LTS0054691 |
| wikiData | Q105257280 |