Phellibaumin E
| Internal ID | f12d4ff4-6a71-4269-a3b2-9c137e7d0103 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | ethyl (Z)-3-(3,4-dihydroxyphenyl)-2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]prop-2-enoate |
| SMILES (Canonical) | CCOC(=O)C(=CC1=CC(=C(C=C1)O)O)C2=C(C=C(OC2=O)C=CC3=CC(=C(C=C3)O)O)O |
| SMILES (Isomeric) | CCOC(=O)/C(=C\C1=CC(=C(C=C1)O)O)/C2=C(C=C(OC2=O)/C=C/C3=CC(=C(C=C3)O)O)O |
| InChI | InChI=1S/C24H20O9/c1-2-32-23(30)16(9-14-5-8-18(26)20(28)11-14)22-21(29)12-15(33-24(22)31)6-3-13-4-7-17(25)19(27)10-13/h3-12,25-29H,2H2,1H3/b6-3+,16-9- |
| InChI Key | ILJIUGHJNCYQIT-PGODXZJGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H20O9 |
| Molecular Weight | 452.40 g/mol |
| Exact Mass | 452.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| ethyl (Z)-3-(3,4-dihydroxyphenyl)-2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]prop-2-enoate |
| Ethyl (2Z)-3-(3,4-dihydroxyphenyl)-2-(6-((e)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxy-2-oxo-2H-pyran-3-yl)prop-2-enoic acid |
| Ethyl (2Z)-3-(3,4-dihydroxyphenyl)-2-{6-[(e)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxo-2H-pyran-3-yl}prop-2-enoic acid |
| ethyl (Z)-3-(3,4-dihydroxyphenyl)-2-(6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxy-2-oxopyran-3-yl)prop-2-enoate |
| RefChem:172517 |
| CHEMBL1780028 |
| SCHEMBL29637082 |
| CHEBI:222480 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8948 | 89.48% |
| Caco-2 | - | 0.8765 | 87.65% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8625 | 86.25% |
| OATP2B1 inhibitior | + | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | + | 0.6996 | 69.96% |
| P-glycoprotein substrate | - | 0.8910 | 89.10% |
| CYP3A4 substrate | + | 0.5574 | 55.74% |
| CYP2C9 substrate | + | 0.6100 | 61.00% |
| CYP2D6 substrate | - | 0.8821 | 88.21% |
| CYP3A4 inhibition | - | 0.8960 | 89.60% |
| CYP2C9 inhibition | + | 0.8295 | 82.95% |
| CYP2C19 inhibition | + | 0.7936 | 79.36% |
| CYP2D6 inhibition | - | 0.9026 | 90.26% |
| CYP1A2 inhibition | + | 0.5526 | 55.26% |
| CYP2C8 inhibition | + | 0.5814 | 58.14% |
| CYP inhibitory promiscuity | + | 0.6768 | 67.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6947 | 69.47% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8331 | 83.31% |
| Skin irritation | - | 0.7915 | 79.15% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6876 | 68.76% |
| Micronuclear | + | 0.7007 | 70.07% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7315 | 73.15% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7073 | 70.73% |
| Acute Oral Toxicity (c) | III | 0.7835 | 78.35% |
| Estrogen receptor binding | + | 0.8873 | 88.73% |
| Androgen receptor binding | + | 0.9643 | 96.43% |
| Thyroid receptor binding | + | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | + | 0.8363 | 83.63% |
| Aromatase binding | + | 0.5735 | 57.35% |
| PPAR gamma | + | 0.8224 | 82.24% |
| Honey bee toxicity | - | 0.8930 | 89.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 98.61% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.46% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.21% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.51% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.29% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 91.45% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.38% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.33% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.21% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.03% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.80% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.28% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.26% | 91.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.55% | 80.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54738502 |
| LOTUS | LTS0188196 |
| wikiData | Q77506808 |