kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside
| Internal ID | 636a1603-5d2e-43ba-b554-9ef3f3d3607b |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O |
| InChI | InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 |
| InChI Key | DDELFAUOHDSZJL-KINVIYQBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H40O19 |
| Molecular Weight | 740.70 g/mol |
| Exact Mass | 740.21637904 g/mol |
| Topological Polar Surface Area (TPSA) | 304.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -2.89 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 8 |
| CHEBI:68880 |
| kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside |
| DTXSID201100314 |
| BDBM50359312 |
| Q27137236 |
| Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside |
| 3-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl]oxy]-7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
| 5,4'-Dihydroxy-7-(alpha-L-rhamnopyranosyloxy)flavone-3-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-galactopyranoside |
| 7-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranoside |
![2D Structure of kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside](https://plantaedb.com/storage/docs/compounds/2023/07/kaempferol-3-o-alpha-l-rhamnopyranosyl1-2-beta-d-galactopyranosyl-7-o-alpha-l-rhamnopyranoside.jpg "2D Structure of kaempferol 3-O-[alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl]-7-O-alpha-L-rhamnopyranoside")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.9114 | 91.14% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6981 | 69.81% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.9204 | 92.04% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9010 | 90.10% |
| P-glycoprotein inhibitior | - | 0.4641 | 46.41% |
| P-glycoprotein substrate | - | 0.5183 | 51.83% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 0.6986 | 69.86% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.9100 | 91.00% |
| CYP2C9 inhibition | - | 0.9357 | 93.57% |
| CYP2C19 inhibition | - | 0.9406 | 94.06% |
| CYP2D6 inhibition | - | 0.9617 | 96.17% |
| CYP1A2 inhibition | - | 0.8781 | 87.81% |
| CYP2C8 inhibition | + | 0.7599 | 75.99% |
| CYP inhibitory promiscuity | - | 0.7096 | 70.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7308 | 73.08% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.8344 | 83.44% |
| Skin corrosion | - | 0.9632 | 96.32% |
| Ames mutagenesis | - | 0.5037 | 50.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7253 | 72.53% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9362 | 93.62% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8773 | 87.73% |
| Acute Oral Toxicity (c) | III | 0.6105 | 61.05% |
| Estrogen receptor binding | + | 0.7828 | 78.28% |
| Androgen receptor binding | + | 0.6394 | 63.94% |
| Thyroid receptor binding | - | 0.4914 | 49.14% |
| Glucocorticoid receptor binding | - | 0.4689 | 46.89% |
| Aromatase binding | + | 0.5375 | 53.75% |
| PPAR gamma | + | 0.7432 | 74.32% |
| Honey bee toxicity | - | 0.7101 | 71.01% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.8583 | 85.83% |
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 | 99.35% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.83% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.20% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.34% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.05% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.00% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.52% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.34% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.19% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.82% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.57% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.75% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.76% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.35% | 98.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.96% | 93.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.01% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.76% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.35% | 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 | 57397583 |
| NPASS | NPC32641 |
| LOTUS | LTS0007014 |
| wikiData | Q27137236 |