5,7,3',4'-Tetrahydroxyflavone-3-yl 2-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside
| Internal ID | 4fd4a554-f750-4377-81d0-9c3ad07354e0 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O)O |
| InChI | InChI=1S/C37H38O19/c1-14-27(44)30(47)32(49)36(52-14)51-13-24-28(45)31(48)35(55-25(43)8-4-15-3-6-19(40)22(9-15)50-2)37(54-24)56-34-29(46)26-21(42)11-17(38)12-23(26)53-33(34)16-5-7-18(39)20(41)10-16/h3-12,14,24,27-28,30-32,35-42,44-45,47-49H,13H2,1-2H3/b8-4+/t14-,24+,27-,28+,30+,31-,32+,35+,36+,37-/m0/s1 |
| InChI Key | PFLDHZMNADJRRZ-GFAWZACZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H38O19 |
| Molecular Weight | 786.70 g/mol |
| Exact Mass | 786.20072898 g/mol |
| Topological Polar Surface Area (TPSA) | 301.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5497 | 54.97% |
| Caco-2 | - | 0.9023 | 90.23% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5992 | 59.92% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9722 | 97.22% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7405 | 74.05% |
| P-glycoprotein inhibitior | + | 0.6380 | 63.80% |
| P-glycoprotein substrate | + | 0.6865 | 68.65% |
| CYP3A4 substrate | + | 0.6967 | 69.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.8455 | 84.55% |
| CYP2C9 inhibition | - | 0.8273 | 82.73% |
| CYP2C19 inhibition | - | 0.8803 | 88.03% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.9283 | 92.83% |
| CYP2C8 inhibition | + | 0.9096 | 90.96% |
| CYP inhibitory promiscuity | - | 0.7127 | 71.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6664 | 66.64% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9089 | 90.89% |
| Skin irritation | - | 0.8297 | 82.97% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.6365 | 63.65% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8112 | 81.12% |
| Micronuclear | + | 0.7392 | 73.92% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9104 | 91.04% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9884 | 98.84% |
| Acute Oral Toxicity (c) | III | 0.5896 | 58.96% |
| Estrogen receptor binding | + | 0.8218 | 82.18% |
| Androgen receptor binding | + | 0.6137 | 61.37% |
| Thyroid receptor binding | + | 0.5536 | 55.36% |
| Glucocorticoid receptor binding | + | 0.6770 | 67.70% |
| Aromatase binding | + | 0.5567 | 55.67% |
| PPAR gamma | + | 0.7451 | 74.51% |
| Honey bee toxicity | - | 0.6920 | 69.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9512 | 95.12% |
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 | 99.85% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.13% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.95% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.89% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 96.24% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.72% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.16% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 94.00% | 80.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.25% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.97% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.48% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.11% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.08% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.28% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.37% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.51% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.75% | 95.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.67% | 95.89% |
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