Calpurmenine
PubChem CID: 15939844
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| Compound Synonyms | Calpurmenine, (1S,2R,9S,10R,11S,12S)-11,12-dihydroxy-7,15-diazatetracyclo(7.7.1.02,7.010,15)heptadecan-6-one, (1S,2R,9S,10R,11S,12S)-11,12-dihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one, 72047-67-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC4CCCCC4C(C3)CC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O[C@H]CCN[C@@H][C@@H]6O))[C@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,9S,10R,11S,12S)-11,12-dihydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24N2O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Inchi Key | UTXHASMILNXHNR-MDFWMIKMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | calpurmenine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CO |
| Compound Name | Calpurmenine |
| Exact Mass | 280.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24N2O3/c18-12-4-5-16-7-9-6-10(14(16)15(12)20)8-17-11(9)2-1-3-13(17)19/h9-12,14-15,18,20H,1-8H2/t9-,10-,11+,12-,14+,15+/m0/s1 |
| Smiles | C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4[C@@H]([C@H](CCN4C3)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Calpurnia Aurea (Plant) Rel Props:Reference:ISBN:9788172360481