3',4'-(Epoxymethanoxy)-7-(6-O-(D-apio-beta-D-furanosyl)-beta-D-glucopyranosyloxy)isoflavone
| Internal ID | 6fab3239-56b1-4bbd-8a1a-d66baed4b23b |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-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]oxychromen-4-one |
| SMILES (Canonical) | C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)(CO)O |
| SMILES (Isomeric) | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)(CO)O |
| InChI | InChI=1S/C27H28O14/c28-9-27(34)10-37-26(24(27)33)36-8-19-21(30)22(31)23(32)25(41-19)40-13-2-3-14-17(6-13)35-7-15(20(14)29)12-1-4-16-18(5-12)39-11-38-16/h1-7,19,21-26,28,30-34H,8-11H2/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1 |
| InChI Key | SVQBRVBLPQENOT-MFYRMPRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O14 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.17 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6777 | 67.77% |
| Caco-2 | - | 0.9164 | 91.64% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6334 | 63.34% |
| OATP2B1 inhibitior | - | 0.8447 | 84.47% |
| OATP1B1 inhibitior | + | 0.9213 | 92.13% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8587 | 85.87% |
| P-glycoprotein inhibitior | - | 0.4713 | 47.13% |
| P-glycoprotein substrate | - | 0.6545 | 65.45% |
| CYP3A4 substrate | + | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8456 | 84.56% |
| CYP3A4 inhibition | - | 0.5658 | 56.58% |
| CYP2C9 inhibition | - | 0.9141 | 91.41% |
| CYP2C19 inhibition | - | 0.8057 | 80.57% |
| CYP2D6 inhibition | - | 0.8580 | 85.80% |
| CYP1A2 inhibition | - | 0.9134 | 91.34% |
| CYP2C8 inhibition | + | 0.5835 | 58.35% |
| CYP inhibitory promiscuity | - | 0.7954 | 79.54% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9284 | 92.84% |
| Skin irritation | - | 0.7998 | 79.98% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4503 | 45.03% |
| Micronuclear | + | 0.5874 | 58.74% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4905 | 49.05% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | + | 0.8062 | 80.62% |
| Androgen receptor binding | + | 0.7115 | 71.15% |
| Thyroid receptor binding | - | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | - | 0.4704 | 47.04% |
| Aromatase binding | + | 0.5878 | 58.78% |
| PPAR gamma | + | 0.7848 | 78.48% |
| Honey bee toxicity | - | 0.6985 | 69.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8545 | 85.45% |
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 | 99.69% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.19% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.46% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.00% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.15% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.19% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.13% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.20% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.97% | 92.62% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.14% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.89% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.74% | 92.98% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 86.60% | 95.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.17% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.15% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.30% | 97.28% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.60% | 96.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.56% | 80.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.99% | 99.15% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.82% | 95.83% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.71% | 95.71% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.12% | 90.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.92% | 97.36% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.73% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.35% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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