Glycoside
GD141678
Name:
3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-({[3-(3-methoxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C42H48O22Smiles:
COc1cccc(C=CC(=O)OCC2OC(OCC3OC(OC4=C(c5ccc(O)c(O)c5)[OH+]C5=CC(O)=C[C](O)C5=C4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)c1Aglycone:
COC(=O)C=Cc1cccc(OC)c1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1COC(OC2C(O)OC(COC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.43 |
| AlogP: | -1.58 | Num_rotatable_bonds: | 13 |
| MolWt: | 904.82 | Num_heavy_atoms: | 64 |
| TPSA: | 346.47 | NumAromaticRings: | 2 |
Unique Aglycone
AD19893
Formula: C11H12O3
Smiles:
COC(=O)C=Cc1cccc(OC)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.18 |
| AlogP: | 1.88 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.21 | Num_heavy_atoms: | 14 |
| TPSA: | 35.53 | 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 |
