1-[12,20,23-Triethyl-21-(3-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-2-yl)-22-methyl-9,25-diazaheptacyclo[13.9.1.01,13.02,10.04,9.019,25.020,24]pentacosa-2(10),18-dien-8-yl]propan-1-one
| Internal ID | 75d4d963-0ae6-46b0-9e42-34c085aadd5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 1-[12,20,23-triethyl-21-(3-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-2-yl)-22-methyl-9,25-diazaheptacyclo[13.9.1.01,13.02,10.04,9.019,25.020,24]pentacosa-2(10),18-dien-8-yl]propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H65N3O/c1-7-27-23-38-34(24-29-16-13-18-36(47(29)38)39(49)10-4)45-33(27)25-30-17-14-20-40(48(30)45)44(11-5)42(26(6)31(8-2)43(44)45)41-32(9-3)35-22-21-28-15-12-19-37(41)46(28)35/h20,26-31,33,36,42-43H,7-19,21-25H2,1-6H3 |
| InChI Key | IDYKKIVOMSIKKD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H65N3O |
| Molecular Weight | 664.00 g/mol |
| Exact Mass | 663.51276371 g/mol |
| Topological Polar Surface Area (TPSA) | 28.50 Ų |
| XlogP | 9.60 |
| There are no found synonyms. |
![2D Structure of 1-[12,20,23-Triethyl-21-(3-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-2-yl)-22-methyl-9,25-diazaheptacyclo[13.9.1.01,13.02,10.04,9.019,25.020,24]pentacosa-2(10),18-dien-8-yl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/527c3840-853e-11ee-918e-61d65ad7a724.jpg "2D Structure of 1-[12,20,23-Triethyl-21-(3-ethyl-11-azatricyclo[5.3.1.04,11]undeca-1,3-dien-2-yl)-22-methyl-9,25-diazaheptacyclo[13.9.1.01,13.02,10.04,9.019,25.020,24]pentacosa-2(10),18-dien-8-yl]propan-1-one")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.59% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.05% | 89.63% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.12% | 95.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.59% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.93% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.79% | 93.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.54% | 96.37% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.90% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.26% | 86.33% |
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.
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| There are no matching plants. |
| PubChem | 163043626 |
| LOTUS | LTS0209622 |
| wikiData | Q105111607 |