kaempferol 7-O-(2-E-p-coumaroyl-alpha-L-rhamnopyranoside)
| Internal ID | 331a08f0-7be4-4786-8145-6ff131941269 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2S,3R,4R,5R,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-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)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)O)O |
| InChI | InChI=1S/C30H26O12/c1-14-24(35)26(37)29(42-22(34)11-4-15-2-7-17(31)8-3-15)30(39-14)40-19-12-20(33)23-21(13-19)41-28(27(38)25(23)36)16-5-9-18(32)10-6-16/h2-14,24,26,29-33,35,37-38H,1H3/b11-4+/t14-,24-,26+,29+,30-/m0/s1 |
| InChI Key | XUUODWXANHZAFB-OKOXDJDNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H26O12 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| CHEBI:66134 |
| 3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-alpha-L-mannopyranoside |
| CHEMBL501872 |
| DTXSID201100940 |
| Kaempferol 7-O-(2E-p-coumaroyl-alpha-L-rhamnoside) |
| Q27134655 |
| [(2S,3R,4R,5R,6S)-2-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| 7-[[6-Deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
| 870783-41-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9219 | 92.19% |
| Caco-2 | - | 0.8953 | 89.53% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7858 | 78.58% |
| OATP2B1 inhibitior | - | 0.5515 | 55.15% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.9857 | 98.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8790 | 87.90% |
| P-glycoprotein inhibitior | + | 0.7002 | 70.02% |
| P-glycoprotein substrate | + | 0.5608 | 56.08% |
| CYP3A4 substrate | + | 0.6714 | 67.14% |
| CYP2C9 substrate | - | 0.8189 | 81.89% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.8804 | 88.04% |
| CYP2C9 inhibition | + | 0.7060 | 70.60% |
| CYP2C19 inhibition | - | 0.5152 | 51.52% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.7485 | 74.85% |
| CYP2C8 inhibition | + | 0.8853 | 88.53% |
| CYP inhibitory promiscuity | - | 0.6782 | 67.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4659 | 46.59% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8853 | 88.53% |
| Skin irritation | - | 0.6591 | 65.91% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | + | 0.5263 | 52.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4898 | 48.98% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7101 | 71.01% |
| skin sensitisation | - | 0.8724 | 87.24% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9764 | 97.64% |
| Acute Oral Toxicity (c) | III | 0.4967 | 49.67% |
| Estrogen receptor binding | + | 0.7946 | 79.46% |
| Androgen receptor binding | + | 0.7525 | 75.25% |
| Thyroid receptor binding | + | 0.5562 | 55.62% |
| Glucocorticoid receptor binding | + | 0.7519 | 75.19% |
| Aromatase binding | + | 0.5302 | 53.02% |
| PPAR gamma | + | 0.7289 | 72.89% |
| Honey bee toxicity | - | 0.7474 | 74.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 99.85% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.58% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.00% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 97.54% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.48% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 96.19% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.78% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.74% | 97.36% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.67% | 95.78% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.97% | 98.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.85% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.18% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.65% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.12% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.12% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.10% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.74% | 97.09% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 85.63% | 89.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.56% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.35% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.84% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.69% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.47% | 85.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.74% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.39% | 80.78% |
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 | 11678667 |
| NPASS | NPC139060 |
| LOTUS | LTS0076081 |
| wikiData | Q27134655 |