Glycoside
GD133914
Name:
7-{[6-carboxylato-3-({[6-(2-ethylcyclohexyl)-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:
C42H46O10N2Smiles:
CCc1ccccc1C=CCC(C)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:
CCc1ccccc1C=CCC(C)C(CNC)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: | 12 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.33 |
| AlogP: | 4.31 | Num_rotatable_bonds: | 14 |
| MolWt: | 738.83 | Num_heavy_atoms: | 54 |
| 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 |
AD54174
Formula: C21H29N2
Smiles:
CCc1ccccc1C=CCC(C)C(CNC)Cc1cc[n-]c1| HBA: | 2 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.43 |
| AlogP: | 4.32 | Num_rotatable_bonds: | 9 |
| MolWt: | 309.48 | Num_heavy_atoms: | 23 |
| TPSA: | 26.13 | NumAromaticRings: | 2 |
