(-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al
| Internal ID | 877a520b-df1f-4eb3-8611-5e35db74897e |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2R,3S)-2-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)C=O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O[C@H](CO)[C@H](C4=CC(=C(C=C4)O)OC)O)OC)C=O |
| InChI | InChI=1S/C29H32O11/c1-35-21-9-16(5-6-20(21)33)26(34)25(14-32)39-29-23(37-3)10-17(11-24(29)38-4)27-19(13-31)18-7-15(12-30)8-22(36-2)28(18)40-27/h5-12,19,25-27,31-34H,13-14H2,1-4H3/t19-,25-,26+,27+/m1/s1 |
| InChI Key | HSGQUCFRADTCMJ-WXYGLEJPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H32O11 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.80 |
| (-)-(7R,8S,7''S,8''R)-3,3'',5,5'-tetramethoxy-4''-hydroxy-4',7-epoxy-8',9'-dinor-4,8''-oxy-8,3'-sesquineolignan-7'',9,9''-triol-7'-al |
| CHEMBL1797769 |
| Q27136092 |
| (2R,3S)-2-(4-{[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| 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 | 98.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.91% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.33% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.67% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.55% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.27% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.24% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.67% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.18% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.66% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.43% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.73% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.74% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.13% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.60% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.10% | 90.20% |
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.
| Bambusa emeiensis |
| PubChem | 53356209 |
| LOTUS | LTS0078853 |
| wikiData | Q27136092 |