3-[2-[4-[1-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
| Internal ID | 7a934375-f6f7-4eb4-a86b-37a5bc6266d5 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 3-[2-[4-[1-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)O)OC)C=CC=O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)O)OC)C=CC=O |
| InChI | InChI=1S/C42H48O16/c1-50-29-14-23(9-10-28(29)47)37(48)35(20-45)56-41-31(52-3)15-24(16-32(41)53-4)38(49)36(21-46)57-42-33(54-5)17-25(18-34(42)55-6)39-27(19-44)26-12-22(8-7-11-43)13-30(51-2)40(26)58-39/h7-18,27,35-39,44-49H,19-21H2,1-6H3 |
| InChI Key | ZCFXYUOLSAFDRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H48O16 |
| Molecular Weight | 808.80 g/mol |
| Exact Mass | 808.29423544 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 3-[2-[4-[1-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/95502420-865c-11ee-bf3a-c12f6d0feeec.jpg "2D Structure of 3-[2-[4-[1-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3-dihydroxypropan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.51% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.26% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.18% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.56% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.33% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.73% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.34% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.10% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.84% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.40% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.87% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.98% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.29% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.12% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
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.
| Catunaregam spinosa |
| PubChem | 162923053 |
| LOTUS | LTS0028516 |
| wikiData | Q105371078 |