Juliprosinene
PubChem CID: 44575950
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Juliprosinene, CHEMBL510330 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCC1CC(CCCCCCCCCC2CCCCC2)CC2CCCC12)CCCCC1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids, Indolizidine alkaloids |
| Deep Smiles | C[C@@H]N[C@H]CCCCCCCCCCcccCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O))))))))))))))c[n+]c6C=CC5)))))))))))))))))))CC[C@@H]6O.[Cl-] |
| Heavy Atom Count | 45.0 |
| Scaffold Graph Node Level | C(CCCCCC1CC(CCCCCCCCCC2CCCCN2)CN2CCCC12)CCCCC1CCCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3S,6R)-6-[10-[6-[9-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]nonyl]-3H-indolizin-4-ium-8-yl]decyl]-2-methylpiperidin-3-ol, chloride |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H68ClN3O2 |
| Scaffold Graph Node Bond Level | C1=Cc2c(CCCCCCCCCCC3CCCCN3)cc(CCCCCCCCCC3CCCCN3)c[n+]2C1 |
| Inchi Key | HBBJLBHNNFGJHX-QBUFYUKLSA-M |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 21.0 |
| Synonyms | juliprosinene |
| Esol Class | Poorly soluble |
| Functional Groups | CNC, CO, [Cl-], cC=CC, c[n+](c)C |
| Compound Name | Juliprosinene |
| Exact Mass | 645.5 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.5 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 646.4 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C39H68N3O2.ClH/c1-31-38(43)26-24-35(40-31)21-16-12-8-4-3-7-11-15-20-34-29-33(30-42-28-18-23-37(34)42)19-14-10-6-5-9-13-17-22-36-25-27-39(44)32(2)41-36, /h18,23,29-32,35-36,38-41,43-44H,3-17,19-22,24-28H2,1-2H3, 1H/q+1, /p-1/t31-,32-,35+,36+,38-,39-, /m0./s1 |
| Smiles | C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2=C3C=CC[N+]3=CC(=C2)CCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O.[Cl-] |
| 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 Prosopis Chilensis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042138