Citrinalin B
| Internal ID | 9a8d93f5-9db6-4a15-a3dc-4a946761dc58 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (5aS,7S,8aR,9aR)-7',7',8,8-tetramethyl-5a-nitrospiro[1,2,3,5,6,8a,9,9a-octahydrocyclopenta[f]indolizine-7,3'-1,8-dihydropyrano[2,3-g]indole]-2',9'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H31N3O5/c1-22(2)11-16(29)19-17(33-22)8-7-15-20(19)26-21(30)25(15)12-24(28(31)32)13-27-9-5-6-14(27)10-18(24)23(25,3)4/h7-8,14,18H,5-6,9-13H2,1-4H3,(H,26,30)/t14-,18-,24-,25+/m1/s1 |
| InChI Key | QVBARITWSQCBBV-KUCRYEJDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H31N3O5 |
| Molecular Weight | 453.50 g/mol |
| Exact Mass | 453.22637110 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.64% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.94% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.18% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.16% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.25% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.60% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.74% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.63% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.15% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.46% | 99.23% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.62% | 98.99% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.30% | 93.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.07% | 85.14% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.39% | 96.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.31% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.28% | 85.30% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.50% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.00% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 82.77% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.66% | 90.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.64% | 91.38% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.53% | 86.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.76% | 95.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.52% | 90.71% |
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 | 50900042 |
| LOTUS | LTS0077422 |
| wikiData | Q77521059 |