Glycoside
GD135397
Name:
(6-{[1-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-2,7-dihydroxy-3a,6,6,9b,11a-pentamethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-8-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-phenylprop-2-enoateFormula:
C45H66O12Smiles:
CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(COC(=O)C=Cc6ccccc6)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC12CAglycone:
CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)CCC12C.COC(=O)C=Cc1ccccc1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.73 |
| AlogP: | 3.85 | Num_rotatable_bonds: | 11 |
| MolWt: | 799.01 | Num_heavy_atoms: | 57 |
| TPSA: | 203.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD00648
Formula: C10H10O2
Smiles:
COC(=O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 1.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 162.19 | Num_heavy_atoms: | 12 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD54748
Formula: C30H50O6
Smiles:
CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)CCC12C| HBA: | 6 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | 3.77 | Num_rotatable_bonds: | 5 |
| MolWt: | 506.72 | Num_heavy_atoms: | 36 |
| TPSA: | 118.22 | NumAromaticRings: | 0 |
