Macrophylline
PubChem CID: 5281737
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| Compound Synonyms | Macrophylline, 27841-97-0, [(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate, (Z)-2-Methyl-2-butenoic acid [(1S,2R,7aR)-hexahydro-2beta-hydroxy-1H-pyrrolizin-1beta-yl]methyl ester, [(1S,2R,7aR)-2-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methylbut-2-enoate, Macrophylline (Senecio), Macrophyllin, C10348, CHEBI:6627, DTXSID101128848, HY-N8682, AKOS040762015, FS-6706, DA-59720, CS-0148911, NS00094208, Q27107280, [(1S,2R,7aR)-Hexahydro-2-hydroxy-1H-pyrrolizin-1-yl]methyl (2Z)-2-methyl-2-butenoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CC=O)OC[C@H][C@@H]O)CN[C@@H]5CCC5)))))))))))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,8R)-2-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H21NO3 |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Inchi Key | LVZCTOQMFLAKLI-CSZIUDOQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | macrophylline |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CN(C)C, CO |
| Compound Name | Macrophylline |
| Exact Mass | 239.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 239.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-11-5-4-6-14(11)7-12(10)15/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11-,12+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OC[C@@H]1[C@H]2CCCN2C[C@@H]1O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Dichotoma (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7