Glycoside
GD146943
Name:
2-[(2-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-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-(butoxycarbonyl)-3,5-dihydroxyoxan-4-yl)oxy]-2-(2-methoxy-2-oxoethoxy)acetic acidFormula:
C51H80O19Smiles:
CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)C(O)C(OC(OCC(=O)OC)C(=O)O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.CCCCOC=O.COC(=O)COC(O)C(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.88 |
| AlogP: | 3.29 | Num_rotatable_bonds: | 15 |
| MolWt: | 997.18 | Num_heavy_atoms: | 70 |
| TPSA: | 283.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD00086
Formula: C30H48O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD01542
Formula: C5H10O2
Smiles:
CCCCOC=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.8 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 4 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD58876
Formula: C5H8O6
Smiles:
COC(=O)COC(O)C(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.6 |
| AlogP: | -1.42 | Num_rotatable_bonds: | 4 |
| MolWt: | 164.11 | Num_heavy_atoms: | 11 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
