[(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID: 6328195
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| Compound Synonyms | [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CC[C@]C=O)OCC=CCN[C@H]5CCC5)))))))))))[C@H]O)C))O))C |
| Heavy Atom Count | 20.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H25NO4 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRVWTOSBCBKXOR-OSAQELSMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 6.0 |
| Synonyms | coromandalinine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 283.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 283.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.5473311999999995 |
| Inchi | InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15-/m1/s1 |
| Smiles | C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Indigofera Aspalathoides (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Simarouba Amara (Plant) Rel Props:Source_db:npass_chem_all