Glycoside
GD119119
Name:
6-[(8,9-dihydroxy-10-{[3-hydroxy-4-({2-methyl-3-[(2-methylbut-2-enoyl)oxy]butanoyl}oxy)-5-[(2-methylbut-2-enoyl)oxy]oxan-2-yl]oxy}-8a-(hydroxymethyl)-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-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acidFormula:
C68H106O29Smiles:
CC=C(C)C(=O)OC(C)C(C)C(=O)OC1C(OC(=O)C(C)=CC)COC(OC2C(O)C3(CO)C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)C)C1OAglycone:
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O.CC=C(C)C(=O)O.CC=C(C)C(=O)OC(C)C(C)C(=O)OSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 9 |
| HBD: | 14 | FractionCSP3: | 0.85 |
| AlogP: | -0.32 | Num_rotatable_bonds: | 19 |
| MolWt: | 1387.57 | Num_heavy_atoms: | 97 |
| TPSA: | 453.03 | NumAromaticRings: | 0 |
Unique Aglycone
AD00342
Formula: C5H8O2
Smiles:
CC=C(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 100.12 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD17897
Formula: C30H50O5
Smiles:
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O| HBA: | 5 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 4.05 | Num_rotatable_bonds: | 1 |
| MolWt: | 490.73 | Num_heavy_atoms: | 35 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
AD47683
Formula: C10H16O4
Smiles:
CC=C(C)C(=O)OC(C)C(C)C(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 200.23 | Num_heavy_atoms: | 14 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
