Cremastrine
PubChem CID: 656392
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| Compound Synonyms | cremastrine, CHEMBL480464, [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate, ((1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (2R,3R)-2-hydroxy-3-methylpentanoate, BDBM50259847, pentanoic acid, 2-hydroxy-3-methyl-, [(1S,7aS)-hexahydro-1H-pyrrolizin-1-yl]methyl ester, (2R,3R)- |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P11229, P08172, P20309, P08173, P08912 |
| Iupac Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT262, NPT264, NPT265, NPT266 |
| Xlogp | 2.2 |
| Molecular Formula | C14H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVBKRVFZNFJQBK-FVCCEPFGSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -0.632 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.421 |
| Compound Name | Cremastrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 255.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 255.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3943195999999998 |
| 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 |
| Smiles | CC[C@@H](C)[C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all