Glycoside
GD121359
Name:
1,2-dihydroxy-5-{3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydro-1-benzopyran-1-ium-7-ylidene]oxy}oxan-2-yl)methoxy]prop-1-en-1-yl}cyclohexylFormula:
C42H48O24Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2=C[C](O)C3=CC(OC4OC(CO)C(O)C(O)C4O)=C(c4ccc(O)c(OC5OC(CO)C(O)C(O)C5O)c4)[OH+]C3=C2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.OC1=CC(O)C2=CC(O)=C(c3ccc(O)c(O)c3)[OH+]C2=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 16 | FractionCSP3: | 0.43 |
| AlogP: | -3.73 | Num_rotatable_bonds: | 13 |
| MolWt: | 936.82 | Num_heavy_atoms: | 66 |
| TPSA: | 397.93 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
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 |
