3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride
| Internal ID | dbcff42c-24f7-466f-ab92-411fffdac621 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O.[Cl-] |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O.[Cl-] |
| InChI | InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1 |
| InChI Key | RHKJIVJBQJXLBY-FTIBDFQESA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C29H35ClO17 |
| Molecular Weight | 691.00 g/mol |
| Exact Mass | 690.1562773 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -4.83 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 9 |
| 16727-30-3 |
| Malvin(chloride) |
| MALVIN |
| MALVIDIN 3,5-DIGLUCOSIDE |
| UNII-I9I120531L |
| EINECS 240-785-9 |
| I9I120531L |
| NSC 407312 |
| 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride |
| Malvidin 3,5-di-O-beta-glucopyranoside chloride |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7004 | 70.04% |
| Caco-2 | - | 0.8877 | 88.77% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.4693 | 46.93% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.8725 | 87.25% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4590 | 45.90% |
| P-glycoprotein inhibitior | + | 0.5747 | 57.47% |
| P-glycoprotein substrate | - | 0.6608 | 66.08% |
| CYP3A4 substrate | + | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 0.6137 | 61.37% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.9405 | 94.05% |
| CYP2C9 inhibition | - | 0.8570 | 85.70% |
| CYP2C19 inhibition | - | 0.7572 | 75.72% |
| CYP2D6 inhibition | - | 0.8951 | 89.51% |
| CYP1A2 inhibition | - | 0.8458 | 84.58% |
| CYP2C8 inhibition | + | 0.7809 | 78.09% |
| CYP inhibitory promiscuity | - | 0.6938 | 69.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6115 | 61.15% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.8124 | 81.24% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.5991 | 59.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8383 | 83.83% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | - | 0.7947 | 79.47% |
| skin sensitisation | - | 0.9027 | 90.27% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8317 | 83.17% |
| Acute Oral Toxicity (c) | III | 0.6412 | 64.12% |
| Estrogen receptor binding | + | 0.7631 | 76.31% |
| Androgen receptor binding | + | 0.5473 | 54.73% |
| Thyroid receptor binding | + | 0.5346 | 53.46% |
| Glucocorticoid receptor binding | + | 0.6216 | 62.16% |
| Aromatase binding | + | 0.6191 | 61.91% |
| PPAR gamma | + | 0.6462 | 64.62% |
| Honey bee toxicity | - | 0.7948 | 79.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | + | 0.7413 | 74.13% |
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 | 98.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.33% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.15% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.40% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.33% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.96% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.76% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.06% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.81% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.87% | 89.62% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.82% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.01% | 94.73% |
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compound!
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