[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 4febca5b-7150-4a08-8863-75bad85190c1 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H52O25/c1-20-37(61)40(64)42(66)49(69-20)68-19-33-38(62)46(74-35(60)13-6-22-3-9-25(52)10-4-22)48(76-50-43(67)41(65)44(21(2)70-50)73-34(59)14-7-23-5-11-27(54)29(56)15-23)51(72-33)75-47-39(63)36-31(58)17-26(53)18-32(36)71-45(47)24-8-12-28(55)30(57)16-24/h3-18,20-21,33,37-38,40-44,46,48-58,61-62,64-67H,19H2,1-2H3/b13-6+,14-7+/t20-,21-,33+,37-,38-,40+,41-,42+,43+,44-,46-,48+,49+,50-,51-/m0/s1 |
| InChI Key | AKRDWVANSITQAB-PQBOTPEASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H52O25 |
| Molecular Weight | 1064.90 g/mol |
| Exact Mass | 1064.27976714 g/mol |
| Topological Polar Surface Area (TPSA) | 397.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.81 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/491044f0-852d-11ee-b6af-979250144c6e.jpg "2D Structure of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5518 | 55.18% |
| Caco-2 | - | 0.8722 | 87.22% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6796 | 67.96% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.9605 | 96.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7757 | 77.57% |
| P-glycoprotein inhibitior | + | 0.7240 | 72.40% |
| P-glycoprotein substrate | + | 0.7099 | 70.99% |
| CYP3A4 substrate | + | 0.7158 | 71.58% |
| CYP2C9 substrate | - | 0.8193 | 81.93% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.8793 | 87.93% |
| CYP2C9 inhibition | - | 0.8305 | 83.05% |
| CYP2C19 inhibition | - | 0.8906 | 89.06% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.9126 | 91.26% |
| CYP2C8 inhibition | + | 0.8993 | 89.93% |
| CYP inhibitory promiscuity | - | 0.6969 | 69.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6821 | 68.21% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9014 | 90.14% |
| Skin irritation | - | 0.8303 | 83.03% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7257 | 72.57% |
| Micronuclear | + | 0.7292 | 72.92% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | - | 0.9016 | 90.16% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.9715 | 97.15% |
| Acute Oral Toxicity (c) | III | 0.5529 | 55.29% |
| Estrogen receptor binding | + | 0.7685 | 76.85% |
| Androgen receptor binding | + | 0.6734 | 67.34% |
| Thyroid receptor binding | + | 0.5667 | 56.67% |
| Glucocorticoid receptor binding | + | 0.6438 | 64.38% |
| Aromatase binding | + | 0.5889 | 58.89% |
| PPAR gamma | + | 0.7566 | 75.66% |
| Honey bee toxicity | - | 0.6641 | 66.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9750 | 97.50% |
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 | 99.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.53% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.65% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 95.33% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.79% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.28% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.08% | 80.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.89% | 96.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.80% | 98.35% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.78% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.57% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.08% | 99.15% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.71% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.51% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.76% | 95.50% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.56% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.48% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.63% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.38% | 97.36% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.21% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21576263 |
| LOTUS | LTS0220937 |
| wikiData | Q104913799 |