Glycoside
GD130242
Name:
4-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-oxobutanoic acidFormula:
C40H40O22Smiles:
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(COC(=O)C(CC(=O)O)OC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1OAglycone:
COC(=O)C(CC(=O)O)OC(=O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.35 |
| AlogP: | -0.68 | Num_rotatable_bonds: | 13 |
| MolWt: | 872.74 | Num_heavy_atoms: | 62 |
| TPSA: | 359.33 | NumAromaticRings: | 4 |
Unique Aglycone
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 |
AD52781
Formula: C14H14O7
Smiles:
COC(=O)C(CC(=O)O)OC(=O)C=Cc1ccc(O)cc1| HBA: | 7 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.21 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 6 |
| MolWt: | 294.26 | Num_heavy_atoms: | 21 |
| TPSA: | 110.13 | NumAromaticRings: | 1 |
