Glycoside
GD131385
Name:
methyl 6-{[8a-(methoxycarbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4-hydroxy-5-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylateFormula:
C50H80O17Smiles:
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC)CCC34C)C2(C)C)C(OC2CC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C1OAglycone:
COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2.OCC1CC(O)C(O)C(O)C1OSugarmoiety:
COC(=O)C1OC(O)C(O)C(O)C1OC1OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.92 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 10 |
| MolWt: | 953.17 | Num_heavy_atoms: | 67 |
| TPSA: | 260.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD03137
Formula: C31H50O3
Smiles:
COC(=O)C12CCC(C)(C)CC1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2| HBA: | 3 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.9 |
| AlogP: | 7.32 | Num_rotatable_bonds: | 1 |
| MolWt: | 470.74 | Num_heavy_atoms: | 34 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD07534
Formula: C7H14O5
Smiles:
OCC1CC(O)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 1.0 |
| AlogP: | -2.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 178.18 | Num_heavy_atoms: | 12 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
