[7-Methoxy-5-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
| Internal ID | f30edc7f-cf7a-44ec-892c-de39a296717f |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | [7-methoxy-5-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(OC2=C1C=C(C=C2OC)C=CCOC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)OC)OC |
| SMILES (Isomeric) | CC(=O)OCC1C(OC2=C1C=C(C=C2OC)C=CCOC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C(=C4)OC)OC)OC |
| InChI | InChI=1S/C30H38O13/c1-15(32)41-14-19-18-9-16(7-6-8-40-30-26(35)25(34)24(33)23(13-31)42-30)10-20(36-2)28(18)43-27(19)17-11-21(37-3)29(39-5)22(12-17)38-4/h6-7,9-12,19,23-27,30-31,33-35H,8,13-14H2,1-5H3 |
| InChI Key | ZIFCIVGCLRSBBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O13 |
| Molecular Weight | 606.60 g/mol |
| Exact Mass | 606.23124126 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [7-Methoxy-5-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/110776c0-84df-11ee-8b5a-9dfd1d863e18.jpg "2D Structure of [7-Methoxy-5-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.43% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.81% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.60% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.16% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.70% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.41% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.38% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.21% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.56% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.01% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.47% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.43% | 96.61% |
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.
| Coptis japonica |
| PubChem | 85111190 |
| LOTUS | LTS0254335 |
| wikiData | Q104251489 |