(7aR,9R)-2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3,7-dione
| Internal ID | 82764ed0-ca6b-4caf-a93e-976645d29662 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (7aR,9R)-2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3,7-dione |
| SMILES (Canonical) | CC1C(C2(C(=C3C(=C(C(=O)C4=C3C(=C(C(=C4O)OC)O)C2=O)CC5=C(C(=CC(=C5O)C(=O)C)C)O)C)O1)O)(C)C |
| SMILES (Isomeric) | C[C@@H]1C([C@]2(C(=C3C(=C(C(=O)C4=C3C(=C(C(=C4O)OC)O)C2=O)CC5=C(C(=CC(=C5O)C(=O)C)C)O)C)O1)O)(C)C |
| InChI | InChI=1S/C30H30O10/c1-10-8-15(12(3)31)22(33)16(21(10)32)9-14-11(2)17-18-19(23(14)34)24(35)26(39-7)25(36)20(18)27(37)30(38)28(17)40-13(4)29(30,5)6/h8,13,32-33,35-36,38H,9H2,1-7H3/t13-,30+/m1/s1 |
| InChI Key | RRMVDSDCIMVCIP-OSXTUODASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H30O10 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (7aR,9R)-2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d643e200-83b9-11ee-ae37-cb798503dd3a.jpg "2D Structure of (7aR,9R)-2-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-4,6,7a-trihydroxy-5-methoxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3,7-dione")
| 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 | 99.14% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.75% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.42% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.66% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.09% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.98% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.49% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.46% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.23% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.26% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.72% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.28% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.04% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.80% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.44% | 97.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.04% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.78% | 96.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.16% | 85.00% |
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.
| There are no matching plants. |
| PubChem | 162979073 |
| LOTUS | LTS0019863 |
| wikiData | Q105244235 |