[6-[2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate
| Internal ID | 418bee27-dbb0-456b-ada3-922de0106bcc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O14/c1-4-10(2)26(36)38-9-16-18(30)21(33)23(35)27(41-16)40-15-8-14-17(20(32)25(15)37-3)19(31)22(34)24(39-14)11-5-6-12(28)13(29)7-11/h5-8,10,16,18,21,23,27-30,32-35H,4,9H2,1-3H3 |
| InChI Key | SFYSEZGEYNZKDD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O14 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [6-[2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f75b5330-841c-11ee-8eb1-2faeab95ea1d.jpg "2D Structure of [6-[2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5921 | 59.21% |
| Caco-2 | - | 0.8797 | 87.97% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7147 | 71.47% |
| OATP2B1 inhibitior | - | 0.5747 | 57.47% |
| OATP1B1 inhibitior | + | 0.8644 | 86.44% |
| OATP1B3 inhibitior | + | 0.9019 | 90.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7316 | 73.16% |
| P-glycoprotein inhibitior | - | 0.4321 | 43.21% |
| P-glycoprotein substrate | + | 0.5385 | 53.85% |
| CYP3A4 substrate | + | 0.6444 | 64.44% |
| CYP2C9 substrate | - | 0.6194 | 61.94% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.9172 | 91.72% |
| CYP2C9 inhibition | - | 0.8448 | 84.48% |
| CYP2C19 inhibition | - | 0.8702 | 87.02% |
| CYP2D6 inhibition | - | 0.9566 | 95.66% |
| CYP1A2 inhibition | - | 0.7901 | 79.01% |
| CYP2C8 inhibition | + | 0.8330 | 83.30% |
| CYP inhibitory promiscuity | - | 0.8296 | 82.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6992 | 69.92% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | - | 0.8511 | 85.11% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5064 | 50.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6798 | 67.98% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9146 | 91.46% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9868 | 98.68% |
| Acute Oral Toxicity (c) | III | 0.5208 | 52.08% |
| Estrogen receptor binding | + | 0.8391 | 83.91% |
| Androgen receptor binding | + | 0.6579 | 65.79% |
| Thyroid receptor binding | + | 0.5755 | 57.55% |
| Glucocorticoid receptor binding | + | 0.7168 | 71.68% |
| Aromatase binding | + | 0.5799 | 57.99% |
| PPAR gamma | + | 0.6531 | 65.31% |
| Honey bee toxicity | - | 0.7804 | 78.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6549 | 65.49% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 | 99.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.68% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.19% | 95.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.29% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.35% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.16% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.52% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.26% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.06% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.73% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.32% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.63% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.40% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.45% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.90% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.47% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.80% | 96.90% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.54% | 95.56% |
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compound!
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| PubChem | 74978501 |
| LOTUS | LTS0026335 |
| wikiData | Q105252158 |