5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol
| Internal ID | d8fbad41-f62e-4029-b04f-386527528f08 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids |
| IUPAC Name | 5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl]-2,3-dimethoxybenzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O9/c1-24-13-7-10-14(22)11(8-29-16(10)20(28-5)18(13)26-3)9-6-12(21)17(25-2)19(27-4)15(9)23/h6-7,11,14,21-23H,8H2,1-5H3/t11-,14+/m1/s1 |
| InChI Key | NBOVJURIMDHEEI-RISCZKNCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H24O9 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 1,4-Benzenediol, 5-[(3S,4R)-3,4-dihydro-4-hydroxy-6,7,8-trimethoxy-2H-1-benzopyran-3-yl]-2,3-dimethoxy- |
![2D Structure of 5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol](https://plantaedb.com/storage/docs/compounds/2023/07/5-3s4r-4-hydroxy-678-trimethoxy-chroman-3-yl-23-dimethoxy-benzene-14-diol.jpg "2D Structure of 5-[(3S,4R)-4-hydroxy-6,7,8-trimethoxy-chroman-3-yl]-2,3-dimethoxy-benzene-1,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9227 | 92.27% |
| Caco-2 | + | 0.5641 | 56.41% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7457 | 74.57% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6581 | 65.81% |
| P-glycoprotein inhibitior | - | 0.6254 | 62.54% |
| P-glycoprotein substrate | - | 0.7457 | 74.57% |
| CYP3A4 substrate | + | 0.5496 | 54.96% |
| CYP2C9 substrate | + | 0.6031 | 60.31% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.7816 | 78.16% |
| CYP2C9 inhibition | + | 0.6261 | 62.61% |
| CYP2C19 inhibition | + | 0.7410 | 74.10% |
| CYP2D6 inhibition | - | 0.7876 | 78.76% |
| CYP1A2 inhibition | + | 0.7673 | 76.73% |
| CYP2C8 inhibition | + | 0.6216 | 62.16% |
| CYP inhibitory promiscuity | + | 0.6802 | 68.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.7584 | 75.84% |
| Skin irritation | - | 0.8035 | 80.35% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5180 | 51.80% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9356 | 93.56% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8511 | 85.11% |
| Acute Oral Toxicity (c) | III | 0.5959 | 59.59% |
| Estrogen receptor binding | + | 0.7840 | 78.40% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7530 | 75.30% |
| Glucocorticoid receptor binding | + | 0.6606 | 66.06% |
| Aromatase binding | - | 0.6301 | 63.01% |
| PPAR gamma | - | 0.5181 | 51.81% |
| Honey bee toxicity | - | 0.8213 | 82.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | + | 0.8576 | 85.76% |
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 | 98.67% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.93% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.36% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.33% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.30% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.61% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.59% | 89.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.38% | 82.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.33% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.09% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.52% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.16% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.88% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.37% | 97.09% |
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