5,6,7,8-Tetrahydro-3H-pyrrolizin-1-ylmethyl2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
PubChem CID: 5380224
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| Compound Synonyms | HELEURINE, NSC89940, 488-00-6, [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate, 5,6,7,8-Tetrahydro-3H-pyrrolizin-1-ylmethyl2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate, NS00094192 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CO[C@@H][C@@]C=O)OCC=CCN[C@H]5CCC5)))))))))))CC)C))O))C |
| Heavy Atom Count | 21.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;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-methoxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H27NO4 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AORFDVNAPHMKAU-IVMMDQJWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8125 |
| Logs | -2.339 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.875 |
| Synonyms | heleurine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC, COC(C)=O |
| Compound Name | 5,6,7,8-Tetrahydro-3H-pyrrolizin-1-ylmethyl2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 297.39 |
| 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 | -1.902249 |
| Inchi | InChI=1S/C16H27NO4/c1-11(2)16(19,12(3)20-4)15(18)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-/m1/s1 |
| Smiles | C[C@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)OC |
| Nring | 2.0 |
| 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 Indicum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361150; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients