Glycoside
GD131634
Name:
2-[(2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C43H48O25Smiles:
COc1cc(C=CC(=O)OC2C(O)C(CO)OC(OC3C(Oc4c(-c5ccc(O)c(O)c5)oc5cc(OC6OC(CO)C(O)C(O)C6O)cc(O)c5c4=O)OC(CO)C(O)C3O)C2O)ccc1OAglycone:
COc1cc(C=CC(=O)O)ccc1O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.44 |
| AlogP: | -3.26 | Num_rotatable_bonds: | 14 |
| MolWt: | 964.83 | Num_heavy_atoms: | 68 |
| TPSA: | 404.34 | NumAromaticRings: | 4 |
Unique Aglycone
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD00377
Formula: C15H10O7
Smiles:
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.0 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 1 |
| MolWt: | 302.24 | Num_heavy_atoms: | 22 |
| TPSA: | 131.36 | NumAromaticRings: | 3 |
