Glycoside
GD152370
Name:
1-(3-{[4,5-dihydroxy-6-({[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-2-yl)-3,4-dihydroxycyclohexylFormula:
C44H52O25Smiles:
COc1cc(C=CC(=O)OCC2OC(OC3=C(c4ccc(O)c(O)c4)[OH+][C]4C=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C4=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 15 | FractionCSP3: | 0.45 |
| AlogP: | -2.88 | Num_rotatable_bonds: | 15 |
| MolWt: | 980.88 | Num_heavy_atoms: | 69 |
| TPSA: | 396.16 | NumAromaticRings: | 2 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | 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 |
