Glycoside
GD115598
Name:
4-(acetyloxy)-5-[(acetyloxy)methyl]-3-hydroxyoxolan-2-yl 5-({3-[(3,4-dihydroxy-5-{[(3-hydroxybutanoyl)oxy]methyl}oxolan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateFormula:
C60H94O28Smiles:
CC(=O)OCC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C2(C)CC3OC2OC(CO)C(O)C(O)C2OC2OC(COC(=O)CC(C)O)C(O)C2O)C(O)C1OC(C)=OAglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1.COC(=O)CC(C)O.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.9 |
| AlogP: | -2.38 | Num_rotatable_bonds: | 18 |
| MolWt: | 1263.38 | Num_heavy_atoms: | 88 |
| TPSA: | 432.8 | 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 |
AD10010
Formula: C30H48O6
Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | 4.15 | Num_rotatable_bonds: | 2 |
| MolWt: | 504.71 | Num_heavy_atoms: | 36 |
| TPSA: | 118.22 | NumAromaticRings: | 0 |
AD39069
Formula: C5H10O3
Smiles:
COC(=O)CC(C)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.8 |
| AlogP: | -0.07 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.13 | Num_heavy_atoms: | 8 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
