Glycoside
GD139219
Name:
Kaempferol 3-Neohesperidoside-7-(2''-P-Coumaryllaminaribioside)Formula:
C48H56O27Smiles:
CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC(=O)C=Cc5ccc(O)cc5)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1OAglycone:
O=C(O)C=Cc1ccc(O)cc1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O.OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.5 |
| AlogP: | -4.13 | Num_rotatable_bonds: | 15 |
| MolWt: | 1064.95 | Num_heavy_atoms: | 75 |
| TPSA: | 433.8 | NumAromaticRings: | 4 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | 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 |
