Glycoside
GD130103
Name:
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-5-ylFormula:
C42H48O10N3Smiles:
C[NH2+]CCC(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(CC=Cc1ccccc1)CC[NH2+]C.Oc1ccc(-c2c[oH+]c3cc(=[OH+])ccc-3c2O)cc1Sugarmoiety:
[O]C(=O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.33 |
| AlogP: | 2.31 | Num_rotatable_bonds: | 16 |
| MolWt: | 754.86 | Num_heavy_atoms: | 55 |
| TPSA: | 214.19 | 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 |
AD52712
Formula: C21H31N3
Smiles:
CNCC(Cc1cc[n-]c1)C(CC=Cc1ccccc1)CC[NH2+]C| HBA: | 3 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.43 |
| AlogP: | 2.32 | Num_rotatable_bonds: | 11 |
| MolWt: | 325.5 | Num_heavy_atoms: | 24 |
| TPSA: | 42.74 | NumAromaticRings: | 2 |
