Glycoside
GD154708
Name:
2-[(6-{[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-{[3,4,5-trihydroxy-6-({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-8aH-chromen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]prop-2-enoic acidFormula:
C39H40O20Smiles:
C=C(OCC1OC(OC2=CC(O)=CC3OC(c4ccc(O)c(O)c4)=C(OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)C=C23)C(O)C(O)C1O)C(=O)OAglycone:
C=C(OC)C(=O)O.COC(=O)C=Cc1ccc(O)cc1.OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.33 |
| AlogP: | -0.34 | Num_rotatable_bonds: | 13 |
| MolWt: | 828.73 | Num_heavy_atoms: | 59 |
| TPSA: | 321.28 | 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 |
AD44954
Formula: C15H12O6
Smiles:
OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.25 | Num_heavy_atoms: | 21 |
| TPSA: | 110.38 | NumAromaticRings: | 1 |
AD61419
Formula: C4H6O3
Smiles:
C=C(OC)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 0.23 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.09 | Num_heavy_atoms: | 7 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
