trans-bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (1R,3R)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
| Internal ID | 9b4e305d-2d09-4ec3-9588-602cc1ac4142 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | trans-bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (1R,3R)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H56N2O7/c1-21-17-42(5)19-30-23(3)33(15-28(21)30)49-40(46)38-36(25-8-11-27(44)12-9-25)39(37(38)26-10-13-32(45)35(14-26)48-7)41(47)50-34-16-29-22(2)18-43(6)20-31(29)24(34)4/h8-14,21-24,28-31,33-34,36-39,44-45H,15-20H2,1-7H3/t21-,22-,23-,24-,28-,29-,30-,31-,33+,34+,36?,37?,38+,39+/m0/s1 |
| InChI Key | JMQHOPANKAOTDB-XWWYNJNWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H56N2O7 |
| Molecular Weight | 688.90 g/mol |
| Exact Mass | 688.40875213 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of trans-bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (1R,3R)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/99b25a50-85ef-11ee-a9eb-9fbb6e92ae61.jpg "2D Structure of trans-bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (1R,3R)-2-(4-hydroxy-3-methoxyphenyl)-4-(4-hydroxyphenyl)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 | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.54% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.95% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.01% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.74% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.38% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.07% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.75% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.38% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.94% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.34% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.28% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.63% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.90% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.83% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.70% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.38% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.30% | 85.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.14% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.98% | 96.95% |
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 | 100982459 |
| LOTUS | LTS0100233 |
| wikiData | Q105131595 |