Citrinadin B
| Internal ID | 640bdc87-f1d4-4704-b8ef-4c7c0df116a7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives |
| IUPAC Name | (3S,3'aS,6'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)spiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-2-one |
| SMILES (Canonical) | CC1CCCC2N1CC3(CC4(C5=CC=CC(=C5NC4=O)C(=O)C6C(O6)(C)C)C(C3(C2)O)(C)C)NC |
| SMILES (Isomeric) | C[C@@H]1CCC[C@@H]2N1C[C@]3(C[C@]4(C5=CC=CC(=C5NC4=O)C(=O)[C@@H]6C(O6)(C)C)C([C@@]3(C2)O)(C)C)NC |
| InChI | InChI=1S/C28H39N3O4/c1-16-9-7-10-17-13-28(34)25(4,5)27(14-26(28,29-6)15-31(16)17)19-12-8-11-18(20(19)30-23(27)33)21(32)22-24(2,3)35-22/h8,11-12,16-17,22,29,34H,7,9-10,13-15H2,1-6H3,(H,30,33)/t16-,17+,22-,26+,27-,28-/m1/s1 |
| InChI Key | FMXABKNHBZJYPO-AMZVHIOHSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C28H39N3O4 |
| Molecular Weight | 481.60 g/mol |
| Exact Mass | 481.29405673 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 2.10 |
| (3S,3'aS,6'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-10'a-hydroxy-1',1',6'-trimethyl-3'a-(methylamino)spiro[1H-indole-3,2'-3,4,6,7,8,9,9a,10-octahydrocyclopenta[b]quinolizine]-2-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.64% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.49% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.46% | 83.82% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.38% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.58% | 93.03% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.17% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.31% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.03% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.50% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.44% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.24% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.79% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.50% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.20% | 96.21% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.42% | 83.00% |
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.
| There are no matching plants. |
| PubChem | 11641538 |
| LOTUS | LTS0123619 |
| wikiData | Q104998120 |