Glycoside
GD157016
Name:
8-{[4-({2-amino-5H,6H,6aH,7H,8H,9H,9aH-cyclopenta[f]isoquinolin-9a-yl}methyl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-hydroxy-3-methyl-4a,9,9a,10-tetrahydroanthracene-9,10-dioneFormula:
C34H38O9N2Smiles:
CC1=CC2C(=O)c3cccc(OC4OC(CO)C(O)C(O)(CC56CCCC5CCc5c[nH]c(=N)cc56)C4O)c3C(=O)C2C(O)=C1Aglycone:
CC12CCCC1CCc1c[nH]c(=N)cc12.CC1=CC2C(=O)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: | 2.13 | Num_rotatable_bonds: | 5 |
| MolWt: | 618.68 | Num_heavy_atoms: | 45 |
| TPSA: | 193.39 | NumAromaticRings: | 2 |
Unique Aglycone
AD49197
Formula: C15H12O4
Smiles:
CC1=CC2C(=O)c3cccc(O)c3C(=O)C2C(O)=C1| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | 2.41 | Num_rotatable_bonds: | 0 |
| MolWt: | 256.26 | Num_heavy_atoms: | 19 |
| TPSA: | 74.6 | NumAromaticRings: | 1 |
AD55713
Formula: C13H18N2
Smiles:
CC12CCCC1CCc1c[nH]c(=N)cc12| HBA: | 2 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.62 |
| AlogP: | 2.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 202.3 | Num_heavy_atoms: | 15 |
| TPSA: | 39.64 | NumAromaticRings: | 1 |
