3-O-Kaempferol 4-O-acetyl-6-O-(trans-coumaroyl)-beta-D-glucopyranoside
| Internal ID | 5241ddec-9998-45b3-aa9b-c269ee3776a5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides |
| IUPAC Name | [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(=O)OC1C(OC(C(C1O)O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)COC(=O)C=CC5=CC=C(C=C5)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)COC(=O)/C=C/C5=CC=C(C=C5)O |
| InChI | InChI=1S/C32H28O14/c1-15(33)43-30-23(14-42-24(38)11-4-16-2-7-18(34)8-3-16)45-32(28(41)27(30)40)46-31-26(39)25-21(37)12-20(36)13-22(25)44-29(31)17-5-9-19(35)10-6-17/h2-13,23,27-28,30,32,34-37,40-41H,14H2,1H3/b11-4+/t23-,27-,28-,30-,32+/m1/s1 |
| InChI Key | JAEYMNWXBQIRKF-SVOQXCIWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H28O14 |
| Molecular Weight | 636.60 g/mol |
| Exact Mass | 636.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5554 | 55.54% |
| Caco-2 | - | 0.9035 | 90.35% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7041 | 70.41% |
| OATP2B1 inhibitior | - | 0.8418 | 84.18% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8252 | 82.52% |
| P-glycoprotein inhibitior | + | 0.7395 | 73.95% |
| P-glycoprotein substrate | - | 0.5129 | 51.29% |
| CYP3A4 substrate | + | 0.6911 | 69.11% |
| CYP2C9 substrate | - | 0.8155 | 81.55% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.8518 | 85.18% |
| CYP2C9 inhibition | - | 0.6704 | 67.04% |
| CYP2C19 inhibition | - | 0.8398 | 83.98% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.9008 | 90.08% |
| CYP2C8 inhibition | + | 0.8694 | 86.94% |
| CYP inhibitory promiscuity | - | 0.5698 | 56.98% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6370 | 63.70% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9003 | 90.03% |
| Skin irritation | - | 0.8168 | 81.68% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4815 | 48.15% |
| Micronuclear | + | 0.7292 | 72.92% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8828 | 88.28% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8490 | 84.90% |
| Acute Oral Toxicity (c) | III | 0.5529 | 55.29% |
| Estrogen receptor binding | + | 0.8098 | 80.98% |
| Androgen receptor binding | + | 0.8373 | 83.73% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6730 | 67.30% |
| Aromatase binding | - | 0.5264 | 52.64% |
| PPAR gamma | + | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.7394 | 73.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 | 99.18% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.81% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.89% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.48% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.69% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.90% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 93.73% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.02% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.04% | 95.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.03% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.84% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.66% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.88% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.47% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.17% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.18% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.03% | 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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| PubChem | 14162295 |
| NPASS | NPC17745 |
| LOTUS | LTS0108794 |
| wikiData | Q105123720 |