Glycoside
GD153159
Name:
methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-6,11-dioxo-2-(propan-2-yl)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateFormula:
C43H57O15NSmiles:
COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CCC(O)C(C)O5)C(C)O4)C(C)O2)CC1(O)C(C)C)C(=O)c1c(O)cccc1C3=OAglycone:
CC1OC(O)CCC1O.COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(O)C(C)O2)CC1(O)C(C)C)C(=O)c1c(O)cccc1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.65 |
| AlogP: | 3.2 | Num_rotatable_bonds: | 9 |
| MolWt: | 827.92 | Num_heavy_atoms: | 59 |
| TPSA: | 220.21 | NumAromaticRings: | 2 |
Unique Aglycone
AD00171
Formula: C6H12O3
Smiles:
CC1OC(O)CCC1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 0 |
| MolWt: | 132.16 | Num_heavy_atoms: | 9 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
AD50444
Formula: C31H37O10N
Smiles:
COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(O)C(C)O2)CC1(O)C(C)C)C(=O)c1c(O)cccc1C3=O| HBA: | 11 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.52 |
| AlogP: | 2.4 | Num_rotatable_bonds: | 5 |
| MolWt: | 583.63 | Num_heavy_atoms: | 42 |
| TPSA: | 163.06 | NumAromaticRings: | 2 |
