Glycoside
GD147493
Name:
methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2,5,7-trihydroxy-6,11-dioxo-2-(2-oxopropyl)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylateFormula:
C43H51O16NSmiles:
COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(OC4CC(O)C(OC5C=CC(=O)C(C)O5)C(C)O4)C(C)O2)CC1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=OAglycone:
CC1OC(O)C=CC1=O.COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(O)C(C)O2)CC1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=OSugarmoiety:
CC1OC(O)CC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.56 |
| AlogP: | 2.5 | Num_rotatable_bonds: | 10 |
| MolWt: | 837.87 | Num_heavy_atoms: | 60 |
| TPSA: | 234.12 | NumAromaticRings: | 2 |
Unique Aglycone
AD45008
Formula: C6H8O3
Smiles:
CC1OC(O)C=CC1=O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.15 | Num_rotatable_bonds: | 0 |
| MolWt: | 128.13 | Num_heavy_atoms: | 9 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD46334
Formula: C31H35O11N
Smiles:
COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(O)C(C)O2)CC1(O)CC(C)=O)C(=O)c1c(O)cccc1C3=O| HBA: | 12 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.48 |
| AlogP: | 1.73 | Num_rotatable_bonds: | 6 |
| MolWt: | 597.62 | Num_heavy_atoms: | 43 |
| TPSA: | 180.13 | NumAromaticRings: | 2 |
