Glycoside
GD138773
Name:
5-[(3,4-dihydroxy-6-{[1-(2-hydroxy-6-methylhepta-4,6-dien-2-yl)-3a,6,6,9b,11a-pentamethyl-10-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acidFormula:
C48H74O16Smiles:
C=C(C)C=CCC(C)(O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12CAglycone:
C=C(C)C=CCC(C)(O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C.COC(=O)CC(C)(O)CC(=O)OSugarmoiety:
CC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.81 |
| AlogP: | 3.25 | Num_rotatable_bonds: | 14 |
| MolWt: | 907.1 | Num_heavy_atoms: | 64 |
| TPSA: | 259.2 | NumAromaticRings: | 0 |
Unique Aglycone
AD01854
Formula: C7H12O5
Smiles:
COC(=O)CC(C)(O)CC(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.71 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 176.17 | Num_heavy_atoms: | 12 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
AD55988
Formula: C30H46O3
Smiles:
C=C(C)C=CCC(C)(O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.77 |
| AlogP: | 6.4 | Num_rotatable_bonds: | 4 |
| MolWt: | 454.7 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
