Methyl 1-Formyloxyrocaglate
| Internal ID | 4cfbd267-8148-4758-976a-3f76d4612497 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Flavaglines |
| IUPAC Name | methyl (1R,2R,3S,3aR,8bS)-1-formyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| SMILES (Canonical) | COC1=CC=C(C=C1)C23C(C(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)OC=O)C(=O)OC)C5=CC=CC=C5 |
| SMILES (Isomeric) | COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)OC=O)C(=O)OC)C5=CC=CC=C5 |
| InChI | InChI=1S/C29H28O9/c1-33-19-12-10-18(11-13-19)29-24(17-8-6-5-7-9-17)23(27(31)36-4)26(37-16-30)28(29,32)25-21(35-3)14-20(34-2)15-22(25)38-29/h5-16,23-24,26,32H,1-4H3/t23-,24-,26-,28+,29+/m1/s1 |
| InChI Key | HMAGEEKSMOZIOP-IDAMAFBJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C29H28O9 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.30 |
| 1-O-formylaglafoline |
| 1-O-Formylmethyl rocaglate |
| CHEMBL558707 |
| methyl (1R,2R,3S,3aR,8bS)-1-formyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| 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 | 98.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 95.48% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.90% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 93.00% | 89.44% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.47% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.03% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.69% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.00% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.91% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.87% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.42% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.77% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.26% | 85.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.92% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.56% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.07% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.19% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.67% | 100.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.61% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.34% | 97.50% |
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.
| PubChem | 10839697 |
| NPASS | NPC90336 |
| ChEMBL | CHEMBL558707 |
| LOTUS | LTS0090008 |
| wikiData | Q105030429 |