(7'R,8'R)-4,7'-Epoxy-3'-methoxy-4',5,9,9'-lignanetetrol 9'-glucoside
| Internal ID | cfab9958-feb2-4d35-b51a-dac68290b5ef |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O11/c1-33-18-9-13(4-5-16(18)28)23-15(11-34-25-22(32)21(31)20(30)19(10-27)35-25)14-7-12(3-2-6-26)8-17(29)24(14)36-23/h4-5,7-9,15,19-23,25-32H,2-3,6,10-11H2,1H3 |
| InChI Key | IZPTZYWDXAUURH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O11 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| CHEBI:168655 |
| 2-[[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-2,3-dihydro-1-benzouran-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5698 | 56.98% |
| Caco-2 | - | 0.8678 | 86.78% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6730 | 67.30% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.7977 | 79.77% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6618 | 66.18% |
| P-glycoprotein inhibitior | - | 0.6196 | 61.96% |
| P-glycoprotein substrate | - | 0.6037 | 60.37% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.7492 | 74.92% |
| CYP3A4 inhibition | - | 0.9188 | 91.88% |
| CYP2C9 inhibition | - | 0.8194 | 81.94% |
| CYP2C19 inhibition | - | 0.8052 | 80.52% |
| CYP2D6 inhibition | - | 0.8535 | 85.35% |
| CYP1A2 inhibition | - | 0.7985 | 79.85% |
| CYP2C8 inhibition | + | 0.7735 | 77.35% |
| CYP inhibitory promiscuity | - | 0.6885 | 68.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5245 | 52.45% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.8084 | 80.84% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8550 | 85.50% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8933 | 89.33% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8169 | 81.69% |
| Acute Oral Toxicity (c) | III | 0.7379 | 73.79% |
| Estrogen receptor binding | + | 0.7642 | 76.42% |
| Androgen receptor binding | + | 0.5848 | 58.48% |
| Thyroid receptor binding | + | 0.5694 | 56.94% |
| Glucocorticoid receptor binding | + | 0.5555 | 55.55% |
| Aromatase binding | + | 0.5465 | 54.65% |
| PPAR gamma | - | 0.4943 | 49.43% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5481 | 54.81% |
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 | 99.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.02% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.97% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.68% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.36% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.74% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.98% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.75% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.70% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.60% | 95.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.62% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.82% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 80.41% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.16% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131752438 |
| LOTUS | LTS0209010 |
| wikiData | Q105123367 |