[6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 09ce9b21-757a-4d08-80cb-0c2f52a23c0a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides |
| IUPAC Name | [6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O |
| InChI | InChI=1S/C30H28O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-35,37,39-40H,12H2 |
| InChI Key | MYECUTDDJFJLSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H28O14 |
| Molecular Weight | 612.50 g/mol |
| Exact Mass | 612.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fd92da00-861a-11ee-8b2e-91b38cd53763.jpg "2D Structure of [6-[[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4689 | 46.89% |
| Caco-2 | - | 0.9121 | 91.21% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5846 | 58.46% |
| OATP2B1 inhibitior | - | 0.8384 | 83.84% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | + | 0.9635 | 96.35% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5258 | 52.58% |
| P-glycoprotein inhibitior | - | 0.4511 | 45.11% |
| P-glycoprotein substrate | - | 0.7543 | 75.43% |
| CYP3A4 substrate | + | 0.6558 | 65.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.8901 | 89.01% |
| CYP2C9 inhibition | - | 0.8448 | 84.48% |
| CYP2C19 inhibition | - | 0.8659 | 86.59% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.9312 | 93.12% |
| CYP2C8 inhibition | + | 0.7806 | 78.06% |
| CYP inhibitory promiscuity | - | 0.7755 | 77.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8926 | 89.26% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4460 | 44.60% |
| Micronuclear | + | 0.7292 | 72.92% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8777 | 87.77% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7945 | 79.45% |
| Acute Oral Toxicity (c) | III | 0.4048 | 40.48% |
| Estrogen receptor binding | + | 0.7152 | 71.52% |
| Androgen receptor binding | + | 0.6991 | 69.91% |
| Thyroid receptor binding | + | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | + | 0.6007 | 60.07% |
| Aromatase binding | - | 0.5588 | 55.88% |
| PPAR gamma | + | 0.6374 | 63.74% |
| Honey bee toxicity | - | 0.7221 | 72.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 | 99.74% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.25% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.25% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.81% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.84% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.49% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.47% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.71% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.63% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.94% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.91% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.19% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.12% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.80% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.59% | 98.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.70% | 89.67% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.60% | 86.92% |
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 | 162945797 |
| LOTUS | LTS0100576 |
| wikiData | Q105174826 |