3'-Hydroxy-4'-methoxy-7-(6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy)isoflavone
| Internal ID | c9a6717a-ae50-4ca4-a8f4-db4ca59f8d08 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=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@](CO5)(CO)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O14/c1-36-17-5-2-12(6-16(17)29)15-8-37-18-7-13(3-4-14(18)20(15)30)40-25-23(33)22(32)21(31)19(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1 |
| InChI Key | YMFHPDSLZLTSMC-MFYRMPRMSA-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 | -1.10 |
| Atomic LogP (AlogP) | -1.18 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| 3'-Hydroxy-4'-methoxy-7-(6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy)isoflavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6999 | 69.99% |
| Caco-2 | - | 0.9021 | 90.21% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6762 | 67.62% |
| OATP2B1 inhibitior | - | 0.8450 | 84.50% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9628 | 96.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7090 | 70.90% |
| P-glycoprotein inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein substrate | + | 0.5450 | 54.50% |
| CYP3A4 substrate | + | 0.6930 | 69.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8384 | 83.84% |
| CYP3A4 inhibition | - | 0.8688 | 86.88% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.8148 | 81.48% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.9115 | 91.15% |
| CYP2C8 inhibition | + | 0.7226 | 72.26% |
| CYP inhibitory promiscuity | - | 0.8358 | 83.58% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5632 | 56.32% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | - | 0.8179 | 81.79% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4213 | 42.13% |
| Micronuclear | + | 0.5774 | 57.74% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | - | 0.8789 | 87.89% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6509 | 65.09% |
| Acute Oral Toxicity (c) | III | 0.6243 | 62.43% |
| Estrogen receptor binding | + | 0.8171 | 81.71% |
| Androgen receptor binding | + | 0.6617 | 66.17% |
| Thyroid receptor binding | - | 0.5191 | 51.91% |
| Glucocorticoid receptor binding | + | 0.5718 | 57.18% |
| Aromatase binding | + | 0.6424 | 64.24% |
| PPAR gamma | + | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.7379 | 73.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7753 | 77.53% |
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 | 99.57% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.61% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.45% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.38% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 97.24% | 92.98% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.31% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.25% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.25% | 94.75% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 91.96% | 95.53% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.23% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.02% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.91% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.71% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.52% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.60% | 92.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.28% | 93.31% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 85.11% | 95.12% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.05% | 97.28% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.91% | 95.78% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.60% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.52% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.70% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.98% | 99.17% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.90% | 92.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.29% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.26% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.81% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.72% | 94.33% |
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