Asperumine
PubChem CID: 6443107
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| Compound Synonyms | Asperumine, 78513-20-9, Heliotridine, 7,9-ditiglate, [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate, HMXNAWUWVBSLJC-ALOUTBNOSA-N, DTXSID801019878, AKOS040734356, NS00094186 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=C/C=O)OCC=CCN[C@H]5[C@H]CC5))OC=O)/C=C/C))/C)))))))))))))C |
| Heavy Atom Count | 23.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO4 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | HMXNAWUWVBSLJC-ALOUTBNOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | asperumine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC=C(C)C, CN(C)C |
| Compound Name | Asperumine |
| Exact Mass | 319.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 319.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Symphytum Asperum (Plant) Rel Props:Reference:ISBN:9788185042084