Glycoside
GD117153
Name:
4-[5-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-7-hydroxy-decahydro-1-benzopyran-1-ium-2-yl]-1,2,6-trihydroxycyclohexylFormula:
C34H42O22Smiles:
CC(=O)OCC1OC(OC2=CC(O)=C[C]3[OH+]C(c4cc(O)c(O)c(O)c4)=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C32)C(O)C(O)C1OAglycone:
COC(C)=O.OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.53 |
| AlogP: | -3.96 | Num_rotatable_bonds: | 10 |
| MolWt: | 802.69 | Num_heavy_atoms: | 56 |
| TPSA: | 357.47 | NumAromaticRings: | 1 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD44919
Formula: C15H13O7
Smiles:
OC1=CC2[OH+]C(c3cc(O)c(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 7 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.07 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 305.26 | Num_heavy_atoms: | 22 |
| TPSA: | 134.18 | NumAromaticRings: | 1 |
