Glycoside
GD134991
Name:
(3,4,5-trihydroxy-6-{[7-hydroxy-1-(3-hydroxy-6-methylhept-5-en-2-yl)-9a,11a-dimethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetateFormula:
C41H68O14Smiles:
CC(=O)OCC1OC(OC2CC3C4CCC5CC(O)CC(OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C(C)C(O)CC=C(C)C)C(O)C(O)C1OAglycone:
CC(C)=CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CC(O)C4(C)C3CCC21C.COC(C)=OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.93 |
| AlogP: | 1.55 | Num_rotatable_bonds: | 10 |
| MolWt: | 784.98 | Num_heavy_atoms: | 55 |
| TPSA: | 225.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD12065
Formula: C27H46O4
Smiles:
CC(C)=CCC(O)C(C)C1C(O)CC2C3CCC4CC(O)CC(O)C4(C)C3CCC21C| HBA: | 4 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.93 |
| AlogP: | 4.3 | Num_rotatable_bonds: | 4 |
| MolWt: | 434.66 | Num_heavy_atoms: | 31 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
