kaempferol 3-O-beta-D-(6''-O-malonyl)-glucoside
| Internal ID | 42bf4765-85f5-4b6a-baf2-f53f9701d150 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O |
| InChI | InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1 |
| InChI Key | XEXCLTHHXIWUHO-UJKBSQBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H22O14 |
| Molecular Weight | 534.40 g/mol |
| Exact Mass | 534.10095537 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| Y21Y84KXUM |
| 81149-02-2 |
| Kaempferol 3-o-beta-D-(6''-o-malonyl)-glucoside |
| 4H-1-Benzopyran-4-one, 3-((6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)- |
| kaempferol 3-malonylglucoside |
| 4H-1-Benzopyran-4-one, 3-[[6-O-(2-carboxyacetyl)-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)- |
| DTXSID901287349 |
| Kaempferol 3-(6-O-malonylglucoside) |
| Kaempferol 3-O-(6-malonyl-glucoside) |
| Kaempferol 3-O-(6''-malonylglucoside) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5156 | 51.56% |
| Caco-2 | - | 0.9224 | 92.24% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5919 | 59.19% |
| OATP2B1 inhibitior | - | 0.5492 | 54.92% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7676 | 76.76% |
| P-glycoprotein inhibitior | + | 0.6204 | 62.04% |
| P-glycoprotein substrate | - | 0.6281 | 62.81% |
| CYP3A4 substrate | + | 0.6353 | 63.53% |
| CYP2C9 substrate | + | 0.5675 | 56.75% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.8731 | 87.31% |
| CYP2C9 inhibition | - | 0.9393 | 93.93% |
| CYP2C19 inhibition | - | 0.9222 | 92.22% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.9262 | 92.62% |
| CYP2C8 inhibition | + | 0.8772 | 87.72% |
| CYP inhibitory promiscuity | - | 0.9340 | 93.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6855 | 68.55% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8814 | 88.14% |
| Skin irritation | - | 0.8213 | 82.13% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7118 | 71.18% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9103 | 91.03% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8817 | 88.17% |
| Acute Oral Toxicity (c) | III | 0.4846 | 48.46% |
| Estrogen receptor binding | + | 0.8420 | 84.20% |
| Androgen receptor binding | + | 0.7285 | 72.85% |
| Thyroid receptor binding | - | 0.5181 | 51.81% |
| Glucocorticoid receptor binding | + | 0.5923 | 59.23% |
| Aromatase binding | + | 0.5413 | 54.13% |
| PPAR gamma | + | 0.7075 | 70.75% |
| Honey bee toxicity | - | 0.8262 | 82.62% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | + | 0.9497 | 94.97% |
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 | 99.25% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 98.67% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.90% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.74% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.83% | 99.15% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.80% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.63% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.28% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.87% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.38% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 85.50% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.41% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.74% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.25% | 94.33% |
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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