Dimethyl 14,25-diethyl-24,32-dihydroxy-31-methoxy-33-oxo-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,29,31,34-octaene-16,27-dicarboxylate
| Internal ID | bf039da9-8156-4c71-b48d-19647d1b9a36 |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | dimethyl 14,25-diethyl-24,32-dihydroxy-31-methoxy-33-oxo-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,29,31,34-octaene-16,27-dicarboxylate |
| SMILES (Canonical) | CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=CC7=C(C=C56)C89CCN1C8C(CC(=C9N7)C(=O)OC)(C2C(C1)O2)CC)C1=CC(=O)C(=C(C1=N3)OC)O)C(=O)OC |
| SMILES (Isomeric) | CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=CC7=C(C=C56)C89CCN1C8C(CC(=C9N7)C(=O)OC)(C2C(C1)O2)CC)C1=CC(=O)C(=C(C1=N3)OC)O)C(=O)OC |
| InChI | InChI=1S/C43H46N4O10/c1-6-40-15-19(36(51)54-4)33-43(22-13-24(48)29(49)30(53-3)27(22)45-33)9-11-47(39(40)43)28-18-12-21-23(14-25(18)56-31(28)34(40)50)44-32-20(37(52)55-5)16-41(7-2)35-26(57-35)17-46-10-8-42(21,32)38(41)46/h12-14,26,28,31,34-35,38-39,44,49-50H,6-11,15-17H2,1-5H3 |
| InChI Key | OOLHCCPNGZDTFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H46N4O10 |
| Molecular Weight | 778.80 g/mol |
| Exact Mass | 778.32139368 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of Dimethyl 14,25-diethyl-24,32-dihydroxy-31-methoxy-33-oxo-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,29,31,34-octaene-16,27-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3acbd4f0-8550-11ee-a412-59fbe7cc7cb3.jpg "2D Structure of Dimethyl 14,25-diethyl-24,32-dihydroxy-31-methoxy-33-oxo-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,29,31,34-octaene-16,27-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.87% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.67% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.47% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.78% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.22% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.83% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.64% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.43% | 90.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.39% | 82.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.22% | 89.63% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.18% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 83.06% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
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.
| Tabernaemontana polyneura |
| PubChem | 162924351 |
| LOTUS | LTS0212869 |
| wikiData | Q105195450 |