Glycoside
GD141942
Name:
5-[(6-{[1-(2,6-dihydroxy-6-methylhept-4-en-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}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acidFormula:
C48H76O17Smiles:
CC1OC(OC2C(OC3CCC4C(=CCC5C4(C)C(=O)CC4(C)C(C(C)(O)CC=CC(C)(C)O)CCC54C)C3(C)C)OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C2O)C(O)C(O)C1OAglycone:
CC(C)(O)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: | 17 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.85 |
| AlogP: | 2.44 | Num_rotatable_bonds: | 14 |
| MolWt: | 925.12 | Num_heavy_atoms: | 65 |
| TPSA: | 279.43 | 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 |
AD50540
Formula: C30H48O4
Smiles:
CC(C)(O)C=CCC(C)(O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | 5.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
