Glycoside
GD130414
Name:
2-[(6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-2,3-dihydroxy-4-(hydroxymethyl)cyclohexyl)oxy]-4,5-dihydroxyoxan-3-yl 3-(3,4-dihydroxyphenyl)prop-2-enoateFormula:
C42H46O23Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OC1C(OC2C(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)CC(CO)C(O)C2O)OCC(O)C1OAglycone:
O=C(O)C=Cc1ccc(O)c(O)c1.O=c1c(OC2CC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
OC1COC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.43 |
| AlogP: | -2.26 | Num_rotatable_bonds: | 12 |
| MolWt: | 918.81 | Num_heavy_atoms: | 65 |
| TPSA: | 385.88 | NumAromaticRings: | 4 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD52852
Formula: C22H22O11
Smiles:
O=c1c(OC2CC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12| HBA: | 11 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.32 |
| AlogP: | 0.12 | Num_rotatable_bonds: | 4 |
| MolWt: | 462.41 | Num_heavy_atoms: | 33 |
| TPSA: | 201.28 | NumAromaticRings: | 3 |
