Glycoside
GD140165
Name:
4-{5-[(3,4-dihydroxy-6-methyloxan-2-yl)oxy]-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl}-1,2-dihydroxy-6-methylcyclohexylFormula:
C37H40O16Smiles:
Cc1cc(C2=C(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C=C3[C](C=C(O)C=C3OC3OC(C)CC(O)C3O)[OH+]2)cc(O)c1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.Cc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(O)c1OSugarmoiety:
CC1CC(O)C(O)C(O)O1.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.35 |
| AlogP: | 1.64 | Num_rotatable_bonds: | 9 |
| MolWt: | 740.71 | Num_heavy_atoms: | 53 |
| TPSA: | 258.09 | NumAromaticRings: | 2 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD51296
Formula: C16H15O6
Smiles:
Cc1cc(C2=C(O)C=C3C(O)=CC(O)=CC3[OH+]2)cc(O)c1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.12 |
| AlogP: | 2.37 | Num_rotatable_bonds: | 1 |
| MolWt: | 303.29 | Num_heavy_atoms: | 22 |
| TPSA: | 113.95 | NumAromaticRings: | 1 |
