Glycoside
GD137976
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-{[3-(hydroxymethyl)phenyl]methyl}-4a,9,9a,10-tetrahydroanthracene-9,10-dioneFormula:
C41H44O10N2Smiles:
N=c1cc2c(c[nH]1)CCC1CCCC21CC1(O)C(O)C(CO)OC(Oc2cccc3c2C(=O)C2C(O)=CC(Cc4cccc(CO)c4)=CC2C3=O)C1OAglycone:
CC12CCCC1CCc1c[nH]c(=N)cc12.O=C1c2cccc(O)c2C(=O)C2C(O)=CC(Cc3cccc(CO)c3)=CC12Sugarmoiety:
OCC1OC(O)C(O)C(O)(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.44 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 8 |
| MolWt: | 724.81 | Num_heavy_atoms: | 53 |
| TPSA: | 213.62 | NumAromaticRings: | 3 |
Unique Aglycone
AD46377
Formula: C22H18O5
Smiles:
O=C1c2cccc(O)c2C(=O)C2C(O)=CC(Cc3cccc(CO)c3)=CC12| HBA: | 5 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.18 |
| AlogP: | 3.12 | Num_rotatable_bonds: | 3 |
| MolWt: | 362.38 | Num_heavy_atoms: | 27 |
| TPSA: | 94.83 | NumAromaticRings: | 2 |
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 |
