Echiupinine (7-senecioylintermedine)
PubChem CID: 15286358
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| Compound Synonyms | ZWERTNOSRULRHC-UQWBFEFOSA-N, echiupinine (7-senecioylintermedine) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CC=CC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@@][C@@H]O)C))CC)C))O))))))))))))))C |
| Heavy Atom Count | 27.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H31NO6 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | ZWERTNOSRULRHC-UQWBFEFOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | symviridine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Echiupinine (7-senecioylintermedine) |
| Exact Mass | 381.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 381.5 |
| 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/C20H31NO6/c1-12(2)10-17(23)27-16-7-9-21-8-6-15(18(16)21)11-26-19(24)20(25,13(3)4)14(5)22/h6,10,13-14,16,18,22,25H,7-9,11H2,1-5H3/t14-,16+,18+,20-/m0/s1 |
| Smiles | C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)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 Symphytum Asperum (Plant) Rel Props:Reference:ISBN:9788185042145