5,7,4'-Trihydroxyflavone-3-yl 2-O-(3,5-dimethoxy-4-hydroxy-trans-cinnamoyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside
| Internal ID | 2610f13f-ca0e-460a-9975-da14d43ae840 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-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-3,5-dimethoxyphenyl)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)OC(=O)C=CC6=CC(=C(C(=C6)OC)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)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O |
| InChI | InChI=1S/C38H40O19/c1-15-27(43)31(47)33(49)37(53-15)52-14-24-29(45)32(48)36(56-25(42)9-4-16-10-22(50-2)28(44)23(11-16)51-3)38(55-24)57-35-30(46)26-20(41)12-19(40)13-21(26)54-34(35)17-5-7-18(39)8-6-17/h4-13,15,24,27,29,31-33,36-41,43-45,47-49H,14H2,1-3H3/b9-4+/t15-,24+,27-,29+,31+,32-,33+,36+,37+,38-/m0/s1 |
| InChI Key | ZQDOJGMOEVMUEY-MXAFTYQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H40O19 |
| Molecular Weight | 800.70 g/mol |
| Exact Mass | 800.21637904 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5530 | 55.30% |
| Caco-2 | - | 0.8943 | 89.43% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5729 | 57.29% |
| OATP2B1 inhibitior | - | 0.5660 | 56.60% |
| OATP1B1 inhibitior | + | 0.8214 | 82.14% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7395 | 73.95% |
| P-glycoprotein inhibitior | + | 0.6705 | 67.05% |
| P-glycoprotein substrate | + | 0.7424 | 74.24% |
| CYP3A4 substrate | + | 0.6950 | 69.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9007 | 90.07% |
| CYP2C9 inhibition | - | 0.8872 | 88.72% |
| CYP2C19 inhibition | - | 0.9236 | 92.36% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.9344 | 93.44% |
| CYP2C8 inhibition | + | 0.8987 | 89.87% |
| CYP inhibitory promiscuity | - | 0.7459 | 74.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6348 | 63.48% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.8375 | 83.75% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7171 | 71.71% |
| Micronuclear | + | 0.7092 | 70.92% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9161 | 91.61% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9810 | 98.10% |
| Acute Oral Toxicity (c) | III | 0.5848 | 58.48% |
| Estrogen receptor binding | + | 0.8105 | 81.05% |
| Androgen receptor binding | + | 0.6193 | 61.93% |
| Thyroid receptor binding | + | 0.5735 | 57.35% |
| Glucocorticoid receptor binding | + | 0.6977 | 69.77% |
| Aromatase binding | + | 0.5663 | 56.63% |
| PPAR gamma | + | 0.7243 | 72.43% |
| Honey bee toxicity | - | 0.7019 | 70.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9530 | 95.30% |
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 | 99.74% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.18% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.28% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.28% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 95.93% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.62% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.87% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.80% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.98% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.16% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.51% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.73% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.64% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.53% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.91% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.58% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.16% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.73% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.64% | 86.92% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 80.45% | 92.50% |
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