Glycoside
GD119967
Name:
{6-[(3,5-dihydroxy-2-{[8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-methyloxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetateFormula:
C45H74O14Smiles:
CC(=O)OCC1OC(OC2C(O)C(C)OC(OC3CCC4(C)C(CCC5(C)C4C(C)C=C4C6CC(C)(C)CCC6(CO)C(O)CC45C)C3(C)CO)C2O)C(O)C(O)C1OAglycone:
CC1C=C2C3CC(C)(C)CCC3(CO)C(O)CC2(C)C2(C)CCC3C(C)(CO)C(O)CCC3(C)C12.COC(C)=OSugarmoiety:
CC1OC(O)C(O)C(OC2OC(O)C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.93 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 8 |
| MolWt: | 839.07 | Num_heavy_atoms: | 59 |
| 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 |
AD48144
Formula: C31H52O4
Smiles:
CC1C=C2C3CC(C)(C)CCC3(CO)C(O)CC2(C)C2(C)CCC3C(C)(CO)C(O)CCC3(C)C12| HBA: | 4 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.94 |
| AlogP: | 5.33 | Num_rotatable_bonds: | 2 |
| MolWt: | 488.75 | Num_heavy_atoms: | 35 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
