(1S,9S,12S,13S,15R,20R)-12-ethyl-4-[(1S,9R,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-9-yl]-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene
| Internal ID | 83792e32-9236-4a17-8009-a5f131d11e4d |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | (1S,9S,12S,13S,15R,20R)-12-ethyl-4-[(1S,9R,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-9-yl]-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene |
| SMILES (Canonical) | CCC12CCC3C4(C1N(CC4)CC5C2O5)C6=C(N3C)C=CC(=C6)C78CCC9(C1C(O1)CN1C9C7(CC1)C1=CC=CC=C1N8C)CC |
| SMILES (Isomeric) | CC[C@]12CC[C@H]3[C@@]4([C@H]1N(CC4)C[C@@H]5[C@H]2O5)C6=C(N3C)C=CC(=C6)[C@]78CC[C@@]9([C@H]1[C@H](O1)CN1[C@@H]9[C@]7(CC1)C1=CC=CC=C1N8C)CC |
| InChI | InChI=1S/C40H50N4O2/c1-5-36-14-13-31-38(17-19-43(34(36)38)22-29-32(36)45-29)26-21-24(11-12-27(26)41(31)3)40-16-15-37(6-2)33-30(46-33)23-44-20-18-39(40,35(37)44)25-9-7-8-10-28(25)42(40)4/h7-12,21,29-35H,5-6,13-20,22-23H2,1-4H3/t29-,30-,31+,32-,33-,34+,35+,36-,37-,38+,39+,40-/m1/s1 |
| InChI Key | JGSVLTPLGGGCRI-WAHXVRBXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H50N4O2 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.39337685 g/mol |
| Topological Polar Surface Area (TPSA) | 38.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (1S,9S,12S,13S,15R,20R)-12-ethyl-4-[(1S,9R,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-9-yl]-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene](https://plantaedb.com/storage/docs/compounds/2023/11/a10b5610-8675-11ee-9a4e-970900626073.jpg "2D Structure of (1S,9S,12S,13S,15R,20R)-12-ethyl-4-[(1S,9R,12S,13S,15R,20R)-12-ethyl-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-trien-9-yl]-8-methyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5-triene")
| 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 | 98.69% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.67% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.11% | 86.33% |
| CHEMBL238 | Q01959 | Dopamine transporter | 92.06% | 95.88% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 90.08% | 98.46% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 88.92% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.28% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.12% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.00% | 100.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.95% | 93.81% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.44% | 96.25% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.32% | 98.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.55% | 93.40% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.17% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.70% | 93.04% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.57% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.44% | 95.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.83% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.74% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.56% | 96.00% |
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 bovina |
| PubChem | 100927794 |
| LOTUS | LTS0083523 |
| wikiData | Q105127689 |