Glycoside
GD147170
Name:
7-({6-carboxylato-3-[({6-cyclohexyl-3-methyl-2-[(2H-pyrrol-2-ylium-4-yl)methyl]hex-5-en-1-yl}azaniumyl)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-hydroxy-3-(4-hydroxycyclohexyl)-decahydro-1-benzopyran-1-ium-5-ylFormula:
C40H42O10N2Smiles:
CC(CC=Cc1ccccc1)C(CNCC1(O)C([O+]=c2ccc3c(O)c(-c4ccc(O)cc4)c[oH+]c-3c2)OC(C([O])=O)C(O)C1O)Cc1cc[n-]c1Aglycone:
CNCC(Cc1cc[n-]c1)C(C)CC=Cc1ccccc1.Oc1ccc(-c2c[oH+]c3cc(=[OH+])ccc-3c2O)cc1Sugarmoiety:
[O]C(=O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.3 |
| AlogP: | 3.75 | Num_rotatable_bonds: | 13 |
| MolWt: | 710.78 | Num_heavy_atoms: | 52 |
| TPSA: | 197.58 | NumAromaticRings: | 3 |
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 |
AD47954
Formula: C19H25N2
Smiles:
CNCC(Cc1cc[n-]c1)C(C)CC=Cc1ccccc1| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.37 |
| AlogP: | 3.76 | Num_rotatable_bonds: | 8 |
| MolWt: | 281.42 | Num_heavy_atoms: | 21 |
| TPSA: | 26.13 | NumAromaticRings: | 2 |
