Glycoside
GD115753
Name:
3-[(3-{[3,4-dihydroxy-4-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxycyclohexyl)-5,7-dihydroxy-decahydro-1-benzopyran-1-ium-8-ylFormula:
C34H34O16Smiles:
O=C(C=Cc1ccc(O)cc1)OCC1(O)COC(OC2C(OC3=C(c4ccc(O)c(O)c4)[OH+]C4=CC(O)=C[C](O)C4=C3)OCC(O)C2O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1COC(O)C(OC2OCC(O)(O)C2O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.29 |
| AlogP: | 0.93 | Num_rotatable_bonds: | 9 |
| MolWt: | 698.63 | Num_heavy_atoms: | 50 |
| 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 |
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 |
