methyl (1S,2R,10R,17S,19S,20R,22S,23S,27R,39S)-17,22-diethyl-21-oxa-3,13,24,34-tetrazadodecacyclo[20.15.1.110,13.01,24.02,27.03,20.04,9.010,20.019,23.027,35.028,33.017,39]nonatriaconta-4,6,8,15,28,30,32,35-octaene-36-carboxylate
| Internal ID | 54c722ad-9dc0-4733-a20d-0778d8e973aa |
| Taxonomy | Alkaloids and derivatives > Plumeran-type alkaloids |
| IUPAC Name | methyl (1S,2R,10R,17S,19S,20R,22S,23S,27R,39S)-17,22-diethyl-21-oxa-3,13,24,34-tetrazadodecacyclo[20.15.1.110,13.01,24.02,27.03,20.04,9.010,20.019,23.027,35.028,33.017,39]nonatriaconta-4,6,8,15,28,30,32,35-octaene-36-carboxylate |
| SMILES (Canonical) | CCC12CC3C4C5(CC67N4CCC8(C6N9C3(O5)C3(C1N(CC3)CC=C2)C1=CC=CC=C19)C1=CC=CC=C1NC8=C(C7)C(=O)OC)CC |
| SMILES (Isomeric) | CC[C@@]12C[C@H]3[C@H]4[C@@]5(C[C@]67N4CC[C@]8([C@H]6N9[C@]3(O5)[C@@]3([C@H]1N(CC3)CC=C2)C1=CC=CC=C19)C1=CC=CC=C1NC8=C(C7)C(=O)OC)CC |
| InChI | InChI=1S/C40H44N4O3/c1-4-35-15-10-18-42-19-17-39(33(35)42)26-12-7-9-14-29(26)44-34-36-21-24(32(45)46-3)30-38(34,25-11-6-8-13-28(25)41-30)16-20-43(36)31-27(22-35)40(39,44)47-37(31,5-2)23-36/h6-15,27,31,33-34,41H,4-5,16-23H2,1-3H3/t27-,31-,33-,34-,35+,36-,37-,38-,39+,40+/m0/s1 |
| InChI Key | AIBGRPFKVJYDKK-HIALNPJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H44N4O3 |
| Molecular Weight | 628.80 g/mol |
| Exact Mass | 628.34134128 g/mol |
| Topological Polar Surface Area (TPSA) | 57.30 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2R,10R,17S,19S,20R,22S,23S,27R,39S)-17,22-diethyl-21-oxa-3,13,24,34-tetrazadodecacyclo[20.15.1.110,13.01,24.02,27.03,20.04,9.010,20.019,23.027,35.028,33.017,39]nonatriaconta-4,6,8,15,28,30,32,35-octaene-36-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/09a9ae70-847c-11ee-9970-b38a28fbb7ec.jpg "2D Structure of methyl (1S,2R,10R,17S,19S,20R,22S,23S,27R,39S)-17,22-diethyl-21-oxa-3,13,24,34-tetrazadodecacyclo[20.15.1.110,13.01,24.02,27.03,20.04,9.010,20.019,23.027,35.028,33.017,39]nonatriaconta-4,6,8,15,28,30,32,35-octaene-36-carboxylate")
| 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 | 99.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.54% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.14% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.95% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.77% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.87% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.81% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 86.58% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.51% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.02% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.22% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.02% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.67% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.31% | 100.00% |
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 calcarea |
| PubChem | 102274015 |
| LOTUS | LTS0152757 |
| wikiData | Q104394705 |