Glycoside
GD118321
Name:
[6-({6-[(4,4,6a,6b,8a,11,12,14b-octamethyl-14-oxo-1,2,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoateFormula:
C49H70O15Smiles:
CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(CO)C(OC7OC(COC(=O)c8ccc(O)c(O)c8)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5=CCC43C)C2C1CAglycone:
CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5=CCC43C)C2C1C.COC(=O)c1ccc(O)c(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.76 |
| AlogP: | 4.05 | Num_rotatable_bonds: | 8 |
| MolWt: | 899.08 | Num_heavy_atoms: | 64 |
| TPSA: | 242.13 | NumAromaticRings: | 1 |
Unique Aglycone
AD13436
Formula: C8H8O4
Smiles:
COC(=O)c1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.12 |
| AlogP: | 0.88 | Num_rotatable_bonds: | 1 |
| MolWt: | 168.15 | Num_heavy_atoms: | 12 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD47297
Formula: C30H46O2
Smiles:
CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5=CCC43C)C2C1C| HBA: | 2 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.83 |
| AlogP: | 7.12 | Num_rotatable_bonds: | 0 |
| MolWt: | 438.7 | Num_heavy_atoms: | 32 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
