Glycoside
GD149563
Name:
4-{[4-({2-amino-dodecahydro-1H-cyclopenta[f]isoquinolin-3-ium-9a-yl}methyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-7-methyl-9,10-dioxo-1,2,3,4,4a,8a,9,9a,10,10a-decahydroanthracen-1-ylFormula:
C34H38O9N2Smiles:
CC1=CC2C(=[O+])c3cccc(OC4OC(CO)C(O)C(O)(CC56CCCC5CCc5cnc(N)cc56)C4O)c3C(=O)C2C(O)=C1Aglycone:
CC12CCCC1CCc1cnc(N)cc12.CC1=CC2C(=[OH+])c3cccc(O)c3C(=O)C2C(O)=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.5 |
| AlogP: | 2.3 | Num_rotatable_bonds: | 5 |
| MolWt: | 618.68 | Num_heavy_atoms: | 45 |
| TPSA: | 195.49 | NumAromaticRings: | 2 |
Unique Aglycone
AD50220
Formula: C13H18N2
Smiles:
CC12CCCC1CCc1cnc(N)cc12| HBA: | 2 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.62 |
| AlogP: | 2.67 | Num_rotatable_bonds: | 0 |
| MolWt: | 202.3 | Num_heavy_atoms: | 15 |
| TPSA: | 38.91 | NumAromaticRings: | 1 |
AD55990
Formula: C15H13O4
Smiles:
CC1=CC2C(=[OH+])c3cccc(O)c3C(=O)C2C(O)=C1| HBA: | 4 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.2 |
| AlogP: | 2.12 | Num_rotatable_bonds: | 0 |
| MolWt: | 257.26 | Num_heavy_atoms: | 19 |
| TPSA: | 78.93 | NumAromaticRings: | 1 |
