Glycoside
GD145398
Name:
6-{[8a-({[4,5-dihydroxy-6-(hydroxymethyl)-3-(sulfooxy)oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-(sulfooxy)oxane-2-carboxylic acidFormula:
C42H66O20S2Smiles:
CC1=CCC2(C(=O)OC3OC(CO)C(O)C(O)C3OS(=O)(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OS(=O)(=O)O)C(C)(C)C5CCC43C)C2C1CAglycone:
CC1=CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C.O=S(=O)(O)O.O=S(=O)(O)OSugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.9 |
| AlogP: | 1.92 | Num_rotatable_bonds: | 10 |
| MolWt: | 955.1 | Num_heavy_atoms: | 64 |
| TPSA: | 319.64 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD51378
Formula: C30H48O3
Smiles:
CC1=CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.09 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
