Glycoside
GD151584
Name:
3-formyl-14-hydroxy-9-{[4-hydroxy-3,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-3,6b,10,12a,12b,14a-hexamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl benzoateFormula:
C54H80O21Smiles:
CC1(C=O)CC2C(C)(CC1OC(=O)c1ccccc1)C(O)CC1(C)C3(C)CCC4C(C)(CO)C(OC5OCC(OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CC3OC321Aglycone:
CC1(C=O)CC2C(C)(CC1OC(=O)c1ccccc1)C(O)CC1(C)C3(C)CCC4C(C)(CO)C(O)CCC4(C)C3CC3OC321Sugarmoiety:
OCC1OC(OC2COC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 10 |
| HBD: | 11 | FractionCSP3: | 0.85 |
| AlogP: | -0.55 | Num_rotatable_bonds: | 12 |
| MolWt: | 1065.21 | Num_heavy_atoms: | 75 |
| TPSA: | 333.81 | NumAromaticRings: | 1 |
Unique Aglycone
AD60440
Formula: C37H52O7
Smiles:
CC1(C=O)CC2C(C)(CC1OC(=O)c1ccccc1)C(O)CC1(C)C3(C)CCC4C(C)(CO)C(O)CCC4(C)C3CC3OC321| HBA: | 7 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 0.78 |
| AlogP: | 5.34 | Num_rotatable_bonds: | 4 |
| MolWt: | 608.82 | Num_heavy_atoms: | 44 |
| TPSA: | 116.59 | NumAromaticRings: | 1 |
