Glycoside
GD129850
Name:
1-(3-{[4,5-dihydroxy-6-({[3-(3-hydroxy-4-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}cyclohexyl)prop-2-enoyl]oxy}methyl)-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxycyclohexyl)prop-2-enoyl]oxy}methyl)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:
C66H70O33Smiles:
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2ccc(C=CC(=O)OCC3OC(OC4=C(c5ccc(O)c(O)c5)[OH+][C]5C=C(O)C=C(OC6OC(CO)C(O)C(O)C6O)C5=C4)C(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)C(O)C3O)cc2O)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)cc1.COC(=O)C=Cc1ccc(O)cc1.OC1=CC2[OH+]C(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 10 |
| HBD: | 19 | FractionCSP3: | 0.36 |
| AlogP: | -1.78 | Num_rotatable_bonds: | 22 |
| MolWt: | 1391.25 | Num_heavy_atoms: | 99 |
| TPSA: | 529.68 | NumAromaticRings: | 4 |
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 |
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 |
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 |
