5,7,4'-Trihydroxyflavone-3-yl 2-O-(3-methoxy-4-hydroxy-trans-cinnamoyl)-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside
| Internal ID | 16064997-abf9-4130-ad74-fc1946b35b77 |
| 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-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)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)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O)O |
| InChI | InChI=1S/C37H38O18/c1-15-27(43)30(46)32(48)36(51-15)50-14-24-28(44)31(47)35(54-25(42)10-4-16-3-9-20(40)22(11-16)49-2)37(53-24)55-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-5-7-18(38)8-6-17/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-4+/t15-,24+,27-,28+,30+,31-,32+,35+,36+,37-/m0/s1 |
| InChI Key | GWLRHJMIGLBHRL-DOOHVXTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H38O18 |
| Molecular Weight | 770.70 g/mol |
| Exact Mass | 770.20581436 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.59 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5497 | 54.97% |
| Caco-2 | - | 0.9064 | 90.64% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5992 | 59.92% |
| OATP2B1 inhibitior | - | 0.5665 | 56.65% |
| OATP1B1 inhibitior | + | 0.8486 | 84.86% |
| OATP1B3 inhibitior | + | 0.9722 | 97.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8047 | 80.47% |
| P-glycoprotein inhibitior | + | 0.6351 | 63.51% |
| P-glycoprotein substrate | + | 0.6979 | 69.79% |
| CYP3A4 substrate | + | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| 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 | + | 0.9015 | 90.15% |
| 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 | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.8297 | 82.97% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.6165 | 61.65% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7686 | 76.86% |
| Micronuclear | + | 0.7392 | 73.92% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9104 | 91.04% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9806 | 98.06% |
| Acute Oral Toxicity (c) | III | 0.5896 | 58.96% |
| Estrogen receptor binding | + | 0.8257 | 82.57% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | + | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | + | 0.6871 | 68.71% |
| Aromatase binding | + | 0.5314 | 53.14% |
| PPAR gamma | + | 0.7430 | 74.30% |
| Honey bee toxicity | - | 0.7048 | 70.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| 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 | 99.80% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 99.09% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.81% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.59% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 96.64% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.02% | 95.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.57% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.71% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.97% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.47% | 94.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.09% | 80.78% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.48% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.24% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.02% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.97% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.89% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.58% | 89.62% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.73% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.84% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.21% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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