Glycoside
GD124442
Name:
3-[(6-{[(3,4-dihydroxy-6-methyl-5-{[3-(4-{[3,4,5-trihydroxy-6-({[3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohexyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-8-ylFormula:
C60H70O31Smiles:
COc1cc(C=CC(=O)OCC2OC(Oc3ccc(C=CC(=O)OC4C(C)OC(OCC5OC(OC6=C(c7cc(OC)c(O)c(OC)c7)[OH+][C]7C=C(O)C=C(OC8OC(CO)C(O)C(O)C8O)C7=C6)C(O)C(O)C5O)C(O)C4O)cc3)C(O)C(O)C2O)ccc1OAglycone:
COC(=O)C=Cc1ccc(O)c(OC)c1.COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(OC)c1O.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
CC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 31 | RingCount: | 9 |
| HBD: | 16 | FractionCSP3: | 0.45 |
| AlogP: | -2.11 | Num_rotatable_bonds: | 21 |
| MolWt: | 1287.19 | Num_heavy_atoms: | 91 |
| TPSA: | 470.38 | NumAromaticRings: | 3 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
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 |
AD45128
Formula: C17H17O7
Smiles:
COc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.18 |
| AlogP: | 2.37 | Num_rotatable_bonds: | 3 |
| MolWt: | 333.32 | Num_heavy_atoms: | 24 |
| TPSA: | 112.18 | NumAromaticRings: | 1 |
