Bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate
| Internal ID | 890fd4e8-8958-4398-ad34-81f0afcc9bcd |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate |
| SMILES (Canonical) | CC1CN(CC2C1CC(C2C)OC(=O)C3C(C(C3C4=CC(=C(C=C4)O)OC)C(=O)OC5CC6C(CN(CC6C5C)C)C)C7=CC(=C(C=C7)O)OC)C |
| SMILES (Isomeric) | CC1CN(CC2C1CC(C2C)OC(=O)C3C(C(C3C4=CC(=C(C=C4)O)OC)C(=O)OC5CC6C(CN(CC6C5C)C)C)C7=CC(=C(C=C7)O)OC)C |
| InChI | InChI=1S/C42H58N2O8/c1-21-17-43(5)19-29-23(3)33(15-27(21)29)51-41(47)39-37(25-9-11-31(45)35(13-25)49-7)40(38(39)26-10-12-32(46)36(14-26)50-8)42(48)52-34-16-28-22(2)18-44(6)20-30(28)24(34)4/h9-14,21-24,27-30,33-34,37-40,45-46H,15-20H2,1-8H3 |
| InChI Key | VQKTZIKAARDZIA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H58N2O8 |
| Molecular Weight | 718.90 g/mol |
| Exact Mass | 718.41931681 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of Bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/14857630-85a0-11ee-8625-438fab62a5e6.jpg "2D Structure of Bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate")
| 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 | 99.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.42% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.34% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.09% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.32% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.20% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.19% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.41% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.26% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.99% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.23% | 90.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.09% | 96.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.51% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.70% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.23% | 92.94% |
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.
| Incarvillea sinensis |
| PubChem | 14610950 |
| LOTUS | LTS0250544 |
| wikiData | Q105291343 |