Glycoside
GD140096
Name:
10-{[4,5-dihydroxy-3-(sulfooxy)oxan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylic acidFormula:
C35H54O10SSmiles:
CC1=C(C)C2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OS(=O)(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1Aglycone:
CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1.O=S(=O)(O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.86 |
| AlogP: | 5.44 | Num_rotatable_bonds: | 5 |
| MolWt: | 666.87 | Num_heavy_atoms: | 46 |
| TPSA: | 159.82 | 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 |
AD18784
Formula: C30H46O3
Smiles:
CC1=C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.83 |
| AlogP: | 7.15 | Num_rotatable_bonds: | 1 |
| MolWt: | 454.7 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
