[(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
PubChem CID: 102122200
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CO[C@@H][C@@]C=O)OCC=CC[N+][C@H]5CCC5))))[O-]))))))))CC)C))O))C |
| Heavy Atom Count | 22.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H27NO5 |
| Scaffold Graph Node Bond Level | C1=CC2CCC[NH+]2C1 |
| Inchi Key | JOPJYQKWCBEYGN-NOCHINKJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | heleurine-n-oxide |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO, COC, COC(C)=O, C[N+](C)(C)[O-] |
| Compound Name | [(8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate |
| Exact Mass | 313.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H27NO5/c1-11(2)16(19,12(3)21-4)15(18)22-10-13-7-9-17(20)8-5-6-14(13)17/h7,11-12,14,19H,5-6,8-10H2,1-4H3/t12-,14+,16-,17?/m1/s1 |
| Smiles | C[C@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O)OC |
| 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:https://doi.org/10.1093/database/bav075