(1S,2R,3S,5R,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-22-methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-3-ol
| Internal ID | 542f8cf6-fbea-47e9-a0a7-bdbfeea62d1d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Solanocapsine-type alkaloids |
| IUPAC Name | (1S,2R,3S,5R,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-22-methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-3-ol |
| SMILES (Canonical) | CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4C(CC6C5(CCC(C6)N)C)O)C)C)NC1)OC |
| SMILES (Isomeric) | C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4[C@H](C[C@@H]6[C@@]5(CC[C@@H](C6)N)C)O)C)C)NC1)OC |
| InChI | InChI=1S/C28H48N2O3/c1-15-13-28(32-5)25(30-14-15)16(2)24-22(33-28)12-20-23-19(7-9-27(20,24)4)26(3)8-6-18(29)10-17(26)11-21(23)31/h15-25,30-31H,6-14,29H2,1-5H3/t15-,16+,17-,18+,19+,20+,21+,22-,23-,24+,25-,26+,27+,28+/m1/s1 |
| InChI Key | MINWXMCVTBYDGJ-KIGAFLHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48N2O3 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.36649340 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,3S,5R,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-22-methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1abf5420-85d0-11ee-8037-b7931778f946.jpg "2D Structure of (1S,2R,3S,5R,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-22-methoxy-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-3-ol")
| 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 | 98.70% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.99% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 93.92% | 97.31% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.57% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.35% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.90% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.48% | 97.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.30% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.95% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.50% | 95.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.29% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.54% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.02% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.00% | 98.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.66% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.56% | 96.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.13% | 89.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.88% | 93.04% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.79% | 97.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.38% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.00% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.84% | 92.88% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.88% | 95.93% |
| CHEMBL204 | P00734 | Thrombin | 81.68% | 96.01% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.65% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.19% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.64% | 95.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.05% | 96.61% |
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.
| Solanum pseudocapsicum |
| PubChem | 21575040 |
| LOTUS | LTS0220526 |
| wikiData | Q105165119 |