Glycoside
GD124986
Name:
2-[(6-{[9a-formyl-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4-hydroxy-2-methyloxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C46H62O18Smiles:
COc1cc(C=CC(=O)OC2C(O)C(CO)OC(OC3C(O)CC(OC4CCC5(C=O)C6CCC7(C)C(C8=CC(=O)OC8)CCC7(O)C6CCC5(O)C4)OC3C)C2O)cc(OC)c1OAglycone:
CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1.COc1cc(C=CC(=O)O)cc(OC)c1OSugarmoiety:
CC1OC(O)CC(O)C1OC1OC(CO)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.72 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 12 |
| MolWt: | 902.98 | Num_heavy_atoms: | 64 |
| TPSA: | 266.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD00229
Formula: C23H32O6
Smiles:
CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1| HBA: | 6 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | 1.9 | Num_rotatable_bonds: | 2 |
| MolWt: | 404.5 | Num_heavy_atoms: | 29 |
| TPSA: | 104.06 | NumAromaticRings: | 0 |
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
