Glycoside
GD155487
Name:
[6-({6-[(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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C52H72O23Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3C(CO)OC(OC4C(O)CC(OC5CCC6(C=O)C7CCC8(C)C(C9=CC(=O)OC9)CCC8(O)C7CCC6(O)C5)OC4C)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OAglycone:
CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1Sugarmoiety:
CC1OC(O)CC(O)C1OC1OC(CO)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.75 |
| AlogP: | -0.59 | Num_rotatable_bonds: | 15 |
| MolWt: | 1065.12 | Num_heavy_atoms: | 75 |
| TPSA: | 345.81 | 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 |
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
