kaempferol 7-O-(2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranoside)
| Internal ID | a67a0d6e-a928-446f-8c67-020ccf40ca80 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2S,3R,4R,5S,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)C=CC5=CC=C(C=C5)O)OC(=O)C=CC6=CC=C(C=C6)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O |
| InChI | InChI=1S/C39H32O14/c1-20-33(46)37(52-30(44)16-6-21-2-10-24(40)11-3-21)38(53-31(45)17-7-22-4-12-25(41)13-5-22)39(49-20)50-27-18-28(43)32-29(19-27)51-36(35(48)34(32)47)23-8-14-26(42)15-9-23/h2-20,33,37-43,46,48H,1H3/b16-6+,17-7+/t20-,33-,37+,38+,39-/m0/s1 |
| InChI Key | MCRKSHUHZRIUDW-UHXFTNJJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H32O14 |
| Molecular Weight | 724.70 g/mol |
| Exact Mass | 724.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| kaempferol 7-O-(2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranoside) |
| 3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-2,3-bis-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-alpha-L-mannopyranoside |
| CHEMBL451278 |
| Q27134654 |
| kaempferol 7-O-(2,3-di-E-p-coumaroyl-alpha-L-rhamnoside) |
| [(2S,3R,4R,5S,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.8818 | 88.18% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7962 | 79.62% |
| OATP2B1 inhibitior | - | 0.5623 | 56.23% |
| OATP1B1 inhibitior | + | 0.8615 | 86.15% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9285 | 92.85% |
| P-glycoprotein inhibitior | + | 0.7726 | 77.26% |
| P-glycoprotein substrate | + | 0.5499 | 54.99% |
| CYP3A4 substrate | + | 0.6716 | 67.16% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.8685 | 86.85% |
| CYP2C9 inhibition | + | 0.8516 | 85.16% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | - | 0.8191 | 81.91% |
| CYP2C8 inhibition | + | 0.8943 | 89.43% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4477 | 44.77% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | - | 0.6458 | 64.58% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | + | 0.5163 | 51.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4307 | 43.07% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6851 | 68.51% |
| skin sensitisation | - | 0.8868 | 88.68% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9615 | 96.15% |
| Acute Oral Toxicity (c) | III | 0.5573 | 55.73% |
| Estrogen receptor binding | + | 0.8286 | 82.86% |
| Androgen receptor binding | + | 0.7712 | 77.12% |
| Thyroid receptor binding | + | 0.5937 | 59.37% |
| Glucocorticoid receptor binding | + | 0.7556 | 75.56% |
| Aromatase binding | - | 0.5119 | 51.19% |
| PPAR gamma | + | 0.7424 | 74.24% |
| Honey bee toxicity | - | 0.7503 | 75.03% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.81% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.61% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.02% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.49% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 95.30% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.28% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.93% | 94.73% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.66% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.47% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.67% | 95.78% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.03% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.99% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.96% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.79% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.49% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.81% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.74% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.32% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.08% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.81% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.77% | 99.23% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 81.67% | 89.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.59% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.00% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
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 | 11607311 |
| NPASS | NPC188815 |
| LOTUS | LTS0174806 |
| wikiData | Q27134654 |