Glycoside
GD114441
Name:
3-[(6-{[(5-{[3-(4-{[6-({[3-(3,4-dihydroxycyclohexyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}cyclohexyl)prop-2-enoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxycyclohexyl)-decahydro-1-benzopyran-1-ium-8-ylFormula:
C53H58O26Smiles:
COc1cc(C2=C(OC3OC(COC4OC(C)C(OC(=O)C=Cc5ccc(OC6OC(COC(=O)C=Cc7ccc(O)c(O)c7)C(O)C(O)C6O)cc5)C(O)C4O)C(O)C(O)C3O)C=C3[C](O)C=C(O)C=C3[OH+]2)cc(OC)c1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[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)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.38 |
| AlogP: | 0.14 | Num_rotatable_bonds: | 17 |
| MolWt: | 1111.02 | Num_heavy_atoms: | 79 |
| TPSA: | 402.23 | 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 |
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD45058
Formula: C17H17O7
Smiles:
COc1cc(C2=C(O)C=C3C(=CC(O)=CC3O)[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 |
