4-[(1R,2R)-2-hydroxy-1-[(3R)-7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxyphenyl)propyl]benzene-1,3-diol
| Internal ID | 9bbc0a6f-f388-45fa-9867-3bc906d7897c |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids |
| IUPAC Name | 4-[(1R,2R)-2-hydroxy-1-[(3R)-7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxyphenyl)propyl]benzene-1,3-diol |
| SMILES (Canonical) | COC1=C(C(=C(C=C1)C2CC3=CC(=C(C=C3OC2)O)C(C4=C(C=C(C=C4)O)O)C(CC5=CC=C(C=C5)O)O)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C(C=C1)[C@H]2CC3=CC(=C(C=C3OC2)O)[C@@H](C4=C(C=C(C=C4)O)O)[C@@H](CC5=CC=C(C=C5)O)O)O)OC |
| InChI | InChI=1S/C32H32O9/c1-39-28-10-9-22(31(38)32(28)40-2)19-12-18-13-24(26(36)15-29(18)41-16-19)30(23-8-7-21(34)14-25(23)35)27(37)11-17-3-5-20(33)6-4-17/h3-10,13-15,19,27,30,33-38H,11-12,16H2,1-2H3/t19-,27+,30+/m0/s1 |
| InChI Key | KXVXSZGCAQDLCQ-ANDWUQBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H32O9 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of 4-[(1R,2R)-2-hydroxy-1-[(3R)-7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxyphenyl)propyl]benzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/88b03540-856f-11ee-9750-53a7636b6c2d.jpg "2D Structure of 4-[(1R,2R)-2-hydroxy-1-[(3R)-7-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxyphenyl)propyl]benzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.18% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.04% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.82% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.58% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.87% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.22% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.62% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.03% | 94.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.31% | 97.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.97% | 85.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.66% | 90.20% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.24% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.19% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.56% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.54% | 91.19% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.44% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.90% | 90.71% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 82.53% | 99.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.68% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.25% | 94.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.97% | 97.25% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.60% | 93.04% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.42% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Oxytropis falcata |
| PubChem | 162916051 |
| LOTUS | LTS0238247 |
| wikiData | Q105147553 |