Glycoside
GD130759
Name:
2-amino-4-(6-{[5-(benzoyloxy)-4-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-6-methyloxan-2-yl]oxy}-7-hydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)-3-methoxybutanoic acidFormula:
C45H68O15N2Smiles:
COC(CC1C(C)=CCC2C1(C)CCC1C(C)(C)C(O)C(OC3OC(C)C(OC(=O)c4ccccc4)C(OC4OC(CO)C(O)C(O)C4N=C(C)O)C3O)CC12C)C(N)C(=O)OAglycone:
COC(CC1C(C)=CCC2C1(C)CCC1C(C)(C)C(O)C(O)CC12C)C(N)C(=O)O.O=C(O)c1ccccc1Sugarmoiety:
CC(O)=NC1C(OC2C(O)C(C)OC(O)C2O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.76 |
| AlogP: | 2.48 | Num_rotatable_bonds: | 13 |
| MolWt: | 877.04 | Num_heavy_atoms: | 62 |
| TPSA: | 269.51 | NumAromaticRings: | 1 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD52982
Formula: C24H41O5N
Smiles:
COC(CC1C(C)=CCC2C1(C)CCC1C(C)(C)C(O)C(O)CC12C)C(N)C(=O)O| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.88 |
| AlogP: | 2.96 | Num_rotatable_bonds: | 5 |
| MolWt: | 423.59 | Num_heavy_atoms: | 30 |
| TPSA: | 113.01 | NumAromaticRings: | 0 |
