(2S,3S,4R,5R,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | c87d8cd4-ab75-4582-a651-071f0ba88c2e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | (2S,3S,4R,5R,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(41-10)44-18-8-13-14(42-27(18)11-4-16(39-2)21(33)17(5-11)40-3)6-12(31)7-15(13)43-29-26(38)24(36)22(34)19(9-30)45-29/h4-8,10,19-20,22-26,28-30,32,34-38H,9H2,1-3H3,(H-,31,33)/p+1/t10-,19+,20+,22-,23-,24+,25+,26+,28+,29-/m1/s1 |
| InChI Key | GNUHZLJAPZCZJW-DXYRTMRSSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C29H35O16+ |
| Molecular Weight | 639.60 g/mol |
| Exact Mass | 639.19251002 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.81 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5R,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2b581960-853e-11ee-8db0-ab99574363ad.jpg "2D Structure of (2S,3S,4R,5R,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8204 | 82.04% |
| Caco-2 | - | 0.8873 | 88.73% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Nucleus | 0.4486 | 44.86% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8591 | 85.91% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6702 | 67.02% |
| P-glycoprotein inhibitior | - | 0.4303 | 43.03% |
| P-glycoprotein substrate | - | 0.5794 | 57.94% |
| CYP3A4 substrate | + | 0.6046 | 60.46% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.9659 | 96.59% |
| CYP2C9 inhibition | - | 0.9158 | 91.58% |
| CYP2C19 inhibition | - | 0.8907 | 89.07% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.8844 | 88.44% |
| CYP2C8 inhibition | + | 0.7570 | 75.70% |
| CYP inhibitory promiscuity | - | 0.7728 | 77.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6562 | 65.62% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.8382 | 83.82% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.5891 | 58.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8024 | 80.24% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9324 | 93.24% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8947 | 89.47% |
| Acute Oral Toxicity (c) | III | 0.6503 | 65.03% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | - | 0.5075 | 50.75% |
| Thyroid receptor binding | + | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | + | 0.6669 | 66.69% |
| Aromatase binding | + | 0.5848 | 58.48% |
| PPAR gamma | + | 0.6618 | 66.18% |
| Honey bee toxicity | - | 0.7726 | 77.26% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.6910 | 69.10% |
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 | 98.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.82% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.15% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.74% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.11% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.44% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.25% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.23% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.02% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.19% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.73% | 91.49% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 84.50% | 89.32% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.18% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.41% | 89.62% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 83.39% | 92.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.48% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.10% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.41% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 154496969 |
| LOTUS | LTS0063334 |
| wikiData | Q105013350 |