Glycoside
GD133918
Name:
3-(4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acidFormula:
C36H60O8Smiles:
C=C(CCC(C)(O)C1CCC2(C)C1C(OC1OC(CO)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C)C(C)CAglycone:
C=C(CCC(C)(O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C)C(C)CSugarmoiety:
OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 8 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.86 |
| AlogP: | 5.47 | Num_rotatable_bonds: | 12 |
| MolWt: | 620.87 | Num_heavy_atoms: | 44 |
| TPSA: | 136.68 | NumAromaticRings: | 0 |
Unique Aglycone
AD48046
Formula: C31H52O4
Smiles:
C=C(CCC(C)(O)C1CCC2(C)C1C(O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C)C(C)C| HBA: | 4 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.84 |
| AlogP: | 7.01 | Num_rotatable_bonds: | 9 |
| MolWt: | 488.75 | Num_heavy_atoms: | 35 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
