ID | 2270 |
Name | Hernandezine |
Pubchem ID | 72343 |
KEGG ID | C09461 |
Source | Thalictrum simplex |
Type | Natural |
Function | Anti-inflammatory |
Drug Like Properties | No |
Molecular Weight | 652.78 |
Exact mass | 652.314852 |
Molecular formula | C39H44N2O7 |
XlogP | 6.4 |
Topological Polar Surface Area | 71.1 |
H-Bond Donor | 0 |
H-Bond Acceptor | 9 |
Rotational Bond Count | 5 |
IUPAC Name | N/A |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC |
Isomeric SMILE | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
ID | 3382 |
Name | Thalcimine |
Pubchem ID | 362568 |
KEGG ID | C09661 |
Source | Thalictrum simplex |
Type | Natural |
Function | Anticancer |
Drug Like Properties | No |
Molecular Weight | 636.73 |
Exact mass | 636.283552 |
Molecular formula | C38H40N2O7 |
XlogP | 5.8 |
Topological Polar Surface Area | 80.2 |
H-Bond Donor | 0 |
H-Bond Acceptor | 9 |
Rotational Bond Count | 5 |
IUPAC Name | N/A |
Structure | |
SDF file | |
MOL file | |
PDB file | |
Canonical SMILE | CN1CCC2=C3C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5 |
Isomeric SMILE | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6=NCCC7=CC(=C(C=C76)OC3=C(C(=C2OC)OC)OC)OC)C=C5 |
Drugpedia | wiki |
References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |