(3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol
| Internal ID | d630f7b6-eeea-49a6-81ef-44375afd6f93 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 6-O-methylated isoflavonoids |
| IUPAC Name | (3S,4R)-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol |
| SMILES (Canonical) | COC1=CC2=C(C=C1)OCC(C2O)C3=CC(=C(C=C3)O)OC |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)OC[C@@H]([C@H]2O)C3=CC(=C(C=C3)O)OC |
| InChI | InChI=1S/C17H18O5/c1-20-11-4-6-15-12(8-11)17(19)13(9-22-15)10-3-5-14(18)16(7-10)21-2/h3-8,13,17-19H,9H2,1-2H3/t13-,17+/m1/s1 |
| InChI Key | ZBKQJCCSUWZZQH-DYVFJYSZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H18O5 |
| Molecular Weight | 302.32 g/mol |
| Exact Mass | 302.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (3S,4R)-4' hydroxy-6,3' dimethoxyisoflavan-4-ol |
| RefChem:934844 |
| GlyTouCan:G75748OL |
| G75748OL |
| Q27138530 |
| (3S,4R)-3-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9643 | 96.43% |
| Caco-2 | + | 0.7055 | 70.55% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7781 | 77.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6390 | 63.90% |
| P-glycoprotein inhibitior | - | 0.6573 | 65.73% |
| P-glycoprotein substrate | - | 0.8555 | 85.55% |
| CYP3A4 substrate | + | 0.5325 | 53.25% |
| CYP2C9 substrate | + | 0.6031 | 60.31% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.7303 | 73.03% |
| CYP2C9 inhibition | + | 0.7244 | 72.44% |
| CYP2C19 inhibition | + | 0.8471 | 84.71% |
| CYP2D6 inhibition | - | 0.7978 | 79.78% |
| CYP1A2 inhibition | + | 0.7225 | 72.25% |
| CYP2C8 inhibition | + | 0.5360 | 53.60% |
| CYP inhibitory promiscuity | + | 0.7130 | 71.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6424 | 64.24% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.6346 | 63.46% |
| Skin irritation | - | 0.7726 | 77.26% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6835 | 68.35% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9139 | 91.39% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7451 | 74.51% |
| Acute Oral Toxicity (c) | III | 0.6766 | 67.66% |
| Estrogen receptor binding | + | 0.6277 | 62.77% |
| Androgen receptor binding | + | 0.5685 | 56.85% |
| Thyroid receptor binding | + | 0.7585 | 75.85% |
| Glucocorticoid receptor binding | - | 0.4858 | 48.58% |
| Aromatase binding | - | 0.6531 | 65.31% |
| PPAR gamma | + | 0.5205 | 52.05% |
| Honey bee toxicity | - | 0.8800 | 88.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8390 | 83.90% |
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 | 99.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.12% | 97.09% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 93.04% | 88.48% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.18% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.15% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.03% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.99% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.08% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.45% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.14% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.60% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.42% | 100.00% |
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