Bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2-(4-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate
| Internal ID | 4c1859d0-ac78-4d0b-a6a3-ae50dc7da511 |
| 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-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate |
| SMILES (Canonical) | CC1CN(CC2C1CC(C2C)OC(=O)C3C(C(C3C4=CC(=C(C(=C4)OC)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)OC)O)OC)C(=O)OC5CC6C(CN(CC6C5C)C)C)C7=CC(=C(C=C7)O)OC)C |
| InChI | InChI=1S/C43H60N2O9/c1-21-17-44(5)19-29-23(3)32(15-27(21)29)53-42(48)39-37(25-10-11-31(46)34(12-25)50-7)40(38(39)26-13-35(51-8)41(47)36(14-26)52-9)43(49)54-33-16-28-22(2)18-45(6)20-30(28)24(33)4/h10-14,21-24,27-30,32-33,37-40,46-47H,15-20H2,1-9H3 |
| InChI Key | OXAKXFRIIVUHQU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H60N2O9 |
| Molecular Weight | 748.90 g/mol |
| Exact Mass | 748.42988150 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 6.60 |
| 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-hydroxy-3,5-dimethoxyphenyl)-4-(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/48031bd0-85b9-11ee-ac7f-bf59426cf88b.jpg "2D Structure of Bis(2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl) 2-(4-hydroxy-3,5-dimethoxyphenyl)-4-(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 | 99.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.94% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.30% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.08% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.94% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.20% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.15% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.89% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.54% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.37% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.18% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.75% | 98.75% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 80.42% | 96.86% |
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 | 163020917 |
| LOTUS | LTS0105818 |
| wikiData | Q105202452 |