buddlenol E
| Internal ID | e2779902-4a19-4d74-83a0-9d7f0033b397 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC |
| InChI | InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3 |
| InChI Key | DVTIDVKFFJRCAB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H36O11 |
| Molecular Weight | 584.60 g/mol |
| Exact Mass | 584.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.40 |
| bmse010377 |
| G-(8-O-4)-S-(8-8)-G |
| 1-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol |
| 97399-82-1 |
| SCHEMBL15172305 |
| CHEBI:86593 |
| DTXSID20678967 |
| G(8-O-4)S(8-8)G |
| Q27159275 |
| 1-(4-hydroxy-3-methoxy-phenyl)-2-[4-[3-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenoxy]propane-1,3-diol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 98.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.57% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.09% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.74% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.50% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.51% | 92.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.90% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.63% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.05% | 94.45% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.70% | 85.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.53% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.90% | 96.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.23% | 89.44% |
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.
| Buddleja davidii |
| Eucommia ulmoides |
| Hedyotis lawsoniae |
| Helianthus annuus |
| Populus tremula |
| PubChem | 50909266 |
| LOTUS | LTS0131955 |
| wikiData | Q27159275 |