Glycoside
GD120944
Name:
6-[(3-{4-[(4,6-dihydroxy-7-{[5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyloxy)oxan-2-yl]oxy}-8-methyl-2-oxo-2H-chromen-3-yl)carbamoyl]-3-methyl-1H-pyrrole-2-amido}-4-hydroxy-8-methyl-2-oxo-2H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl 5-methyl-1H-pyrrole-2-carboxylateFormula:
C55H59O20N5Smiles:
COC1C(OC(=O)c2ccc(C)[nH]2)CC(Oc2c(O)cc3c(O)c(N=C(O)c4c[nH]c(C(O)=Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)CAglycone:
Cc1c(C(O)=Nc2c(O)c3cc(O)c(O)c(C)c3oc2=O)c[nH]c1C(O)=Nc1c(O)c2ccc(O)c(C)c2oc1=O.Cc1ccc(C(=O)O)[nH]1.Cc1ccc(C(=O)O)[nH]1Sugarmoiety:
COC1C(O)C(O)C(O)OC1(C)C.COC1C(O)CC(O)OC1(C)COther Identifiers
Properties
| HBA: | 25 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.38 |
| AlogP: | 7.07 | Num_rotatable_bonds: | 14 |
| MolWt: | 1110.09 | Num_heavy_atoms: | 80 |
| TPSA: | 361.87 | NumAromaticRings: | 7 |
Unique Aglycone
AD00152
Formula: C6H7O2N
Smiles:
Cc1ccc(C(=O)O)[nH]1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.17 |
| AlogP: | 1.02 | Num_rotatable_bonds: | 1 |
| MolWt: | 125.13 | Num_heavy_atoms: | 9 |
| TPSA: | 53.09 | NumAromaticRings: | 1 |
AD48635
Formula: C27H21O11N3
Smiles:
Cc1c(C(O)=Nc2c(O)c3cc(O)c(O)c(C)c3oc2=O)c[nH]c1C(O)=Nc1c(O)c2ccc(O)c(C)c2oc1=O| HBA: | 14 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.11 |
| AlogP: | 3.95 | Num_rotatable_bonds: | 4 |
| MolWt: | 563.48 | Num_heavy_atoms: | 41 |
| TPSA: | 242.54 | NumAromaticRings: | 5 |
