Glycoside
GD131597
Name:
5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohexyl)-7-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-{[(4-hydroxy-3-{[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}-5-({[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl)oxy]methyl}oxan-2-yl)oxy]-decahydro-1-benzopyran-1-ium-8-ylFormula:
C78H82O37Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3=C[C](O)C4=CC(OC5OC(COC6OC(COC(=O)C=Cc7ccc(O)c(OC)c7)C(O)C6OC(=O)C=Cc6ccc(O)c(OC)c6)C(O)C(O)C5O)=C(c5ccc(O)c(OC6OC(COC(=O)C=Cc7ccc(O)c(OC)c7)C(O)C(O)C6O)c5)[OH+]C4=C3)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)c(OC)c1.COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C=CC(=O)O)ccc1O.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(OCC2OC(O)C(O)C(O)C2O)OC1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 37 | RingCount: | 11 |
| HBD: | 17 | FractionCSP3: | 0.35 |
| AlogP: | 0.97 | Num_rotatable_bonds: | 29 |
| MolWt: | 1611.48 | Num_heavy_atoms: | 115 |
| TPSA: | 552.44 | NumAromaticRings: | 5 |
Unique Aglycone
AD00132
Formula: C11H12O4
Smiles:
COC(=O)C=Cc1ccc(O)c(OC)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 208.21 | Num_heavy_atoms: | 15 |
| TPSA: | 55.76 | NumAromaticRings: | 1 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
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 |
