Glycoside
GD134033
Name:
2-carbamoyl-7-({6-carboxylato-3-[({6-cyclohexyl-3-[2-(methylazaniumyl)ethyl]-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-8-ylFormula:
C43H49O11N4Smiles:
CNCCC(CC=Cc1ccccc1)C(CNCC1(O)C([O+]=c2ccc3c(O)c(-c4ccc(O)cc4)c(C(=N)O)[oH+]c-3c2)OC(C(=O)O)C(O)C1O)CC1=C[N]C=C1Aglycone:
CNCCC(CC=Cc1ccccc1)C(CNC)Cc1cc[nH]c1.N=C(O)c1[oH+]c2cc(=[OH+])ccc-2c(O)c1-c1ccc(O)cc1Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.33 |
| AlogP: | 3.56 | Num_rotatable_bonds: | 17 |
| MolWt: | 797.88 | Num_heavy_atoms: | 58 |
| TPSA: | 254.02 | NumAromaticRings: | 2 |
Unique Aglycone
AD48400
Formula: C16H13O5N
Smiles:
N=C(O)c1[oH+]c2cc(=[OH+])ccc-2c(O)c1-c1ccc(O)cc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.0 |
| AlogP: | 2.46 | Num_rotatable_bonds: | 2 |
| MolWt: | 299.28 | Num_heavy_atoms: | 22 |
| TPSA: | 118.74 | NumAromaticRings: | 1 |
AD50335
Formula: C21H31N3
Smiles:
CNCCC(CC=Cc1ccccc1)C(CNC)Cc1cc[nH]c1| HBA: | 3 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.43 |
| AlogP: | 3.72 | Num_rotatable_bonds: | 11 |
| MolWt: | 325.5 | Num_heavy_atoms: | 24 |
| TPSA: | 39.85 | NumAromaticRings: | 2 |
