Glycoside
GD154048
Name:
7-({6-carboxylato-3,4,5-trihydroxy-3-[({3-methyl-2-[(2H-pyrrol-2-ylium-4-yl)methyl]butyl}azaniumyl)(oxido)methyl]oxan-2-yl}oxy)-4-hydroxy-3-(4-hydroxycyclohexyl)-decahydro-1-benzopyran-1-ium-5-ylFormula:
C32H36O11N2Smiles:
CC(C)C(CNC([O])C1(O)C([O+]=c2ccc3c(O)c(-c4ccc(O)cc4)c[oH+]c-3c2)OC(C(=O)O)C(O)C1O)Cc1cc[n-]c1Aglycone:
CC(C)C(CNCO)Cc1cc[n-]c1.Oc1ccc(-c2c[oH+]c3cc(=[OH+])ccc-3c2O)cc1Sugarmoiety:
O=C(O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.38 |
| AlogP: | 1.55 | Num_rotatable_bonds: | 10 |
| MolWt: | 624.64 | Num_heavy_atoms: | 45 |
| TPSA: | 217.81 | NumAromaticRings: | 2 |
Unique Aglycone
AD46711
Formula: C15H12O4
Smiles:
Oc1ccc(-c2c[oH+]c3cc(=[OH+])ccc-3c2O)cc1| HBA: | 4 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.58 | Num_rotatable_bonds: | 1 |
| MolWt: | 256.26 | Num_heavy_atoms: | 19 |
| TPSA: | 74.66 | NumAromaticRings: | 1 |
AD56993
Formula: C11H19ON2
Smiles:
CC(C)C(CNCO)Cc1cc[n-]c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.64 |
| AlogP: | 1.0 | Num_rotatable_bonds: | 6 |
| MolWt: | 195.29 | Num_heavy_atoms: | 14 |
| TPSA: | 46.36 | NumAromaticRings: | 1 |
