Glycoside
GD131270
Name:
(6-{[5,10-dihydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.0²,â¹.0âµ,â¹.0¹³,¹â¸]icos-11-en-16-yl]oxy}-4-hydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxidanesulfonic acidFormula:
C41H66O16SSmiles:
CC(C)CCCC1(C)OC(=O)C23C(O)C=C4C(CCC5C4(C)CCC(OC4OCC(OS(=O)(=O)O)C(O)C4OC4OC(C)C(O)C(O)C4O)C5(C)C)C2(C)CCC13OAglycone:
CC(C)CCCC1(C)OC(=O)C23C(O)C=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CCC13O.O=S(=O)(O)OSugarmoiety:
CC1OC(OC2C(O)OCC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.93 |
| AlogP: | 2.3 | Num_rotatable_bonds: | 10 |
| MolWt: | 847.03 | Num_heavy_atoms: | 58 |
| TPSA: | 248.2 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD51812
Formula: C30H48O5
Smiles:
CC(C)CCCC1(C)OC(=O)C23C(O)C=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CCC13O| HBA: | 5 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 5.16 | Num_rotatable_bonds: | 4 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 86.99 | NumAromaticRings: | 0 |
