Glycoside
GD137002
Name:
6-({[2,3-dihydroxy-5-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]cyclohexyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateFormula:
C49H80O18Smiles:
CC1CCC2(C(=O)OC3OC(COC4CC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1CAglycone:
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C.COC1CC(CO)C(O)C(O)C1OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.94 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 9 |
| MolWt: | 957.16 | Num_heavy_atoms: | 67 |
| TPSA: | 305.98 | NumAromaticRings: | 0 |
Unique Aglycone
AD06139
Formula: C30H48O5
Smiles:
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C| HBA: | 5 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 5.03 | Num_rotatable_bonds: | 2 |
| MolWt: | 488.71 | Num_heavy_atoms: | 35 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
AD47730
Formula: C8H16O5
Smiles:
COC1CC(CO)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.9 | Num_rotatable_bonds: | 2 |
| MolWt: | 192.21 | Num_heavy_atoms: | 13 |
| TPSA: | 90.15 | NumAromaticRings: | 0 |
