Glycoside
GD155164
Name:
5-{3-[(3-{[3,4-dihydroxy-4-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl)oxy]-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl}-1,2-dihydroxycyclohexylFormula:
C40H44O21Smiles:
O=C(C=Cc1ccc(O)cc1)OCC1(O)COC(OC2C(OC3=C(c4ccc(O)c(O)c4)[OH+][C]4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)OCC(O)C2O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1COC(O)C(OC2OCC(O)(O)C2O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.4 |
| AlogP: | -1.62 | Num_rotatable_bonds: | 12 |
| MolWt: | 860.77 | Num_heavy_atoms: | 61 |
| TPSA: | 337.24 | 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 |
AD44986
Formula: C15H13O6
Smiles:
OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=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 |
