3'-Methoxy-4'-hydroxy-7-(6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy)isoflavone
| Internal ID | 0251e9db-98d1-44b2-929b-6e451ca41a8c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O14/c1-36-18-6-11(2-5-15(18)28)14-8-37-17-7-12(3-4-13(17)20(14)30)40-27-25(35)23(33)22(32)19(41-27)10-39-26-24(34)21(31)16(29)9-38-26/h2-8,16,19,21-29,31-35H,9-10H2,1H3/t16-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 |
| InChI Key | FSVSZUSRBSSHLQ-FGXGINFVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H30O14 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.18 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| 3'-Methoxy-4'-hydroxy-7-(6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranosyloxy)isoflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5869 | 58.69% |
| Caco-2 | - | 0.9007 | 90.07% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6520 | 65.20% |
| OATP2B1 inhibitior | - | 0.7080 | 70.80% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6783 | 67.83% |
| P-glycoprotein inhibitior | - | 0.5903 | 59.03% |
| P-glycoprotein substrate | - | 0.5754 | 57.54% |
| CYP3A4 substrate | + | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8277 | 82.77% |
| CYP3A4 inhibition | - | 0.9412 | 94.12% |
| CYP2C9 inhibition | - | 0.9439 | 94.39% |
| CYP2C19 inhibition | - | 0.8989 | 89.89% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.9037 | 90.37% |
| CYP2C8 inhibition | + | 0.6682 | 66.82% |
| CYP inhibitory promiscuity | - | 0.8756 | 87.56% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6679 | 66.79% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.8291 | 82.91% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4366 | 43.66% |
| Micronuclear | + | 0.6074 | 60.74% |
| Hepatotoxicity | - | 0.7101 | 71.01% |
| skin sensitisation | - | 0.9195 | 91.95% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9093 | 90.93% |
| Acute Oral Toxicity (c) | III | 0.6736 | 67.36% |
| Estrogen receptor binding | + | 0.7944 | 79.44% |
| Androgen receptor binding | + | 0.6513 | 65.13% |
| Thyroid receptor binding | + | 0.5203 | 52.03% |
| Glucocorticoid receptor binding | + | 0.5717 | 57.17% |
| Aromatase binding | + | 0.5812 | 58.12% |
| PPAR gamma | + | 0.7298 | 72.98% |
| Honey bee toxicity | - | 0.7559 | 75.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.8179 | 81.79% |
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 | 99.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.83% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.84% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.77% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.13% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.04% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.01% | 86.33% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 91.37% | 88.48% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.34% | 93.31% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 89.14% | 95.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.78% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.76% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.60% | 86.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.54% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.97% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.74% | 92.62% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.56% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.16% | 91.49% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.31% | 80.78% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.53% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.39% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.74% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.11% | 90.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.71% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.27% | 99.23% |
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compound!
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