Glycoside
GD141639
Name:
3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateFormula:
C48H70O17Smiles:
CC1CCC2(C(=O)OC3OC(COC(=O)c4cc(O)c(O)c(O)c4)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C6O)C(C)(C)C5CCC43C)C2C1(C)OAglycone:
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O.COC(=O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.79 |
| AlogP: | 2.91 | Num_rotatable_bonds: | 8 |
| MolWt: | 919.07 | Num_heavy_atoms: | 65 |
| TPSA: | 282.59 | NumAromaticRings: | 1 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD03080
Formula: C30H48O4
Smiles:
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 6.2 | Num_rotatable_bonds: | 1 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
