[(1R,2S,6S)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
| Internal ID | ddbae09a-0fcd-46ac-9d3f-17e3f47d5e16 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | [(1R,2S,6S)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone |
| SMILES (Canonical) | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O |
| SMILES (Isomeric) | CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O |
| InChI | InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36-/m1/s1 |
| InChI Key | SEHVRKPXIDOTRX-QQDDVHTNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C39H36O9 |
| Molecular Weight | 648.70 g/mol |
| Exact Mass | 648.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 7.90 |
| CHEMBL1808155 |
| BDBM50464767 |
![2D Structure of [(1R,2S,6S)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone](https://plantaedb.com/storage/docs/compounds/2023/11/5d83ecf0-85c7-11ee-9f8e-25a667912224.jpg "2D Structure of [(1R,2S,6S)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.37% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.72% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.10% | 91.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.78% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.36% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.27% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.91% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.60% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.37% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.46% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.24% | 94.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.06% | 85.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.72% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.98% | 85.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.49% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
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.
| Morus alba |
| Morus mongolica |
| Morus notabilis |
| PubChem | 14334313 |
| LOTUS | LTS0197151 |
| wikiData | Q105251185 |