Glycoside
GD137317
Name:
{3,4,5-trihydroxy-6-[(3-hydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-2-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C48H56O26Smiles:
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(OC5OC(COC(=O)C=Cc6ccc(O)cc6)C(O)C(O)C5O)C4OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(O)C(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.5 |
| AlogP: | -3.1 | Num_rotatable_bonds: | 14 |
| MolWt: | 1048.95 | Num_heavy_atoms: | 74 |
| TPSA: | 413.57 | 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 |
AD00022
Formula: C15H10O6
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
