Cremastrine
| Internal ID | 81d566f2-3fd1-447d-a6d7-5f59be97b54e |
| Taxonomy | Organoheterocyclic compounds > Pyrrolizidines |
| IUPAC Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate |
| SMILES (Canonical) | CCC(C)C(C(=O)OCC1CCN2C1CCC2)O |
| SMILES (Isomeric) | CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O |
| InChI | InChI=1S/C14H25NO3/c1-3-10(2)13(16)14(17)18-9-11-6-8-15-7-4-5-12(11)15/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1 |
| InChI Key | AVBKRVFZNFJQBK-FVCCEPFGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H25NO3 |
| Molecular Weight | 255.35 g/mol |
| Exact Mass | 255.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.20 |
| CHEMBL480464 |
| D0Z5RQ |
| BDBM50259847 |
| [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate |
| pentanoic acid, 2-hydroxy-3-methyl-, [(1S,7aS)-hexahydro-1H-pyrrolizin-1-yl]methyl ester, (2R,3R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 |
505 nM 505 nM |
IC50 IC50 |
PMID: 15844951
via Super-PRED |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 |
126 nM 126 nM |
IC50 IC50 |
PMID: 15844951
via Super-PRED |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 |
498 nM 498 nM |
IC50 IC50 |
via Super-PRED
PMID: 15844951 |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 |
1220 nM |
IC50 |
PMID: 15844951
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.27% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.47% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.37% | 96.47% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.35% | 97.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.27% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.88% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.83% | 90.08% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.68% | 99.18% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.53% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.45% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.19% | 95.50% |
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.
| Cremastra appendiculata |
| PubChem | 656392 |
| NPASS | NPC233108 |
| ChEMBL | CHEMBL480464 |
| LOTUS | LTS0126250 |
| wikiData | Q104919306 |