Glycoside
GD131142
Name:
N''-[3-hydroxy-3-(3,4,5-trihydroxy-6-{[1-hydroxy-9,10-dioxo-4-(2-phenylethyl)-9,10-dihydroanthracen-2-yl]oxy}oxan-2-yl)propyl]guanidineFormula:
C31H33O9N3Smiles:
N=C(N)NCCC(O)C1OC(Oc2cc(CCc3ccccc3)c3c(c2O)C(=O)c2ccccc2C3=O)C(O)C(O)C1OAglycone:
N=C(N)NCCCO.O=C1c2ccccc2C(=O)c2c(O)c(O)cc(CCc3ccccc3)c21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.32 |
| AlogP: | 0.37 | Num_rotatable_bonds: | 9 |
| MolWt: | 591.62 | Num_heavy_atoms: | 43 |
| TPSA: | 215.65 | NumAromaticRings: | 3 |
Unique Aglycone
AD48358
Formula: C4H11ON3
Smiles:
N=C(N)NCCCO| HBA: | 4 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.75 |
| AlogP: | -1.15 | Num_rotatable_bonds: | 3 |
| MolWt: | 117.15 | Num_heavy_atoms: | 8 |
| TPSA: | 82.13 | NumAromaticRings: | 0 |
AD53140
Formula: C22H16O4
Smiles:
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(CCc3ccccc3)c21| HBA: | 4 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.09 |
| AlogP: | 3.66 | Num_rotatable_bonds: | 3 |
| MolWt: | 344.37 | Num_heavy_atoms: | 26 |
| TPSA: | 74.6 | NumAromaticRings: | 3 |
