Glycoside
GD120596
Name:
N-{[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]methoxy}-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamideFormula:
C52H73O23NSmiles:
COc1cc(C=CC(O)=NOCC2OC(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.CON=C(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: | 24 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.75 |
| AlogP: | -0.24 | Num_rotatable_bonds: | 16 |
| MolWt: | 1080.14 | Num_heavy_atoms: | 76 |
| TPSA: | 361.33 | 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 |
AD48468
Formula: C12H15O5N
Smiles:
CON=C(O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 6 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | 1.94 | Num_rotatable_bonds: | 5 |
| MolWt: | 253.25 | Num_heavy_atoms: | 18 |
| TPSA: | 80.51 | NumAromaticRings: | 1 |
