Glycoside
GD134103
Name:
3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(4-nitrocyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C41H45O23NSmiles:
O=C(C=Cc1ccc([N+](=O)[O-])cc1)OCC1OC(OCC2OC(OC3=C(c4ccc(O)c(O)c4)[OH+]C4=CC(O)=C[C](O)C4=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc([N+](=O)[O-])cc1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.41 |
| AlogP: | -1.68 | Num_rotatable_bonds: | 13 |
| MolWt: | 919.8 | Num_heavy_atoms: | 65 |
| TPSA: | 380.38 | NumAromaticRings: | 2 |
Unique Aglycone
AD45227
Formula: C15H13O6
Smiles:
OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.07 |
| AlogP: | 2.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 289.26 | Num_heavy_atoms: | 21 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
AD54254
Formula: C10H9O4N
Smiles:
COC(=O)C=Cc1ccc([N+](=O)[O-])cc1| HBA: | 5 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.1 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 3 |
| MolWt: | 207.18 | Num_heavy_atoms: | 15 |
| TPSA: | 69.44 | NumAromaticRings: | 1 |
