10-Demethylcephaeline
PubChem CID: 185699
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| Compound Synonyms | 10-demethylcephaeline, 29700-91-2, (2S,3R,11bS)-3-ethyl-2-[[(1R)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-ol, 10-O-Demethylcephaeline, 7',10-dimethoxyemetan-6',11-diol, (-)-10-Demethylcephaeline, Emetan-6',11-diol, 7',10-dimethoxy-, DTXSID40952150, 2H-Benzo(a)quinolizin-10-ol, 3-ethyl-1,3,4,6,7,11b-hexahydro-9-methoxy-2-(((1R)-1,2,3,4-tetrahydro-6-hydroxy-7-methoxy-1-isoquinolinyl)methyl)-, (2S,3R,11bS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Emetine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,11bS)-3-ethyl-2-[[(1R)-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-10-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1 |
| Inchi Key | QBNRQKFLWJOWBD-IKPGRFEGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 10-demethylcephaeline, 10-o-emethylcephaeline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC, cO, cOC |
| Compound Name | 10-Demethylcephaeline |
| Exact Mass | 452.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.268 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.6 |
| 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/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22+,23-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788185042138