Kaempferol 7-O-alpha-L-rhamnopyranoside-4'-O-beta-D-glucopyranoside
| Internal ID | 30734af2-6672-4216-a0d5-85e049e0e1c3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 3,5-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O15/c1-9-17(30)20(33)23(36)26(38-9)40-12-6-13(29)16-14(7-12)41-25(22(35)19(16)32)10-2-4-11(5-3-10)39-27-24(37)21(34)18(31)15(8-28)42-27/h2-7,9,15,17-18,20-21,23-24,26-31,33-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,24+,26-,27+/m0/s1 |
| InChI Key | FYZRTNFFTKNBKH-XGDOLVRNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O15 |
| Molecular Weight | 594.50 g/mol |
| Exact Mass | 594.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.74 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 6 |
| DTXSID201184964 |
| Kaempferol 7-O-alpha-L-rhamnopyranoside-4'-O-beta-D-glucopyranoside |
| 205876-37-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4777 | 47.77% |
| Caco-2 | - | 0.9009 | 90.09% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6881 | 68.81% |
| OATP2B1 inhibitior | - | 0.5562 | 55.62% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6574 | 65.74% |
| P-glycoprotein inhibitior | - | 0.5117 | 51.17% |
| P-glycoprotein substrate | - | 0.5995 | 59.95% |
| CYP3A4 substrate | + | 0.6297 | 62.97% |
| CYP2C9 substrate | - | 0.6986 | 69.86% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.9358 | 93.58% |
| CYP2C9 inhibition | - | 0.9271 | 92.71% |
| CYP2C19 inhibition | - | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | + | 0.7785 | 77.85% |
| CYP inhibitory promiscuity | - | 0.7188 | 71.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7023 | 70.23% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9051 | 90.51% |
| Skin irritation | - | 0.8192 | 81.92% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | + | 0.5599 | 55.99% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7309 | 73.09% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9312 | 93.12% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9376 | 93.76% |
| Acute Oral Toxicity (c) | III | 0.5734 | 57.34% |
| Estrogen receptor binding | + | 0.7266 | 72.66% |
| Androgen receptor binding | + | 0.5569 | 55.69% |
| Thyroid receptor binding | - | 0.5082 | 50.82% |
| Glucocorticoid receptor binding | - | 0.4688 | 46.88% |
| Aromatase binding | + | 0.5932 | 59.32% |
| PPAR gamma | + | 0.7504 | 75.04% |
| Honey bee toxicity | - | 0.7811 | 78.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.8289 | 82.89% |
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 | 99.63% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.97% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.15% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.95% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.87% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.06% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.20% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.57% | 86.92% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.26% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.01% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.48% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.24% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.67% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.17% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 80.44% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.11% | 90.00% |
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 | 101949540 |
| NPASS | NPC199132 |
| LOTUS | LTS0109003 |
| wikiData | Q105004818 |