Glycoside
GD118517
Name:
Isoorientin 4'-O-Glucoside-2''-(4-Glucosylcaffeate)Formula:
C42H46O24Smiles:
O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1)OC1C(c2c(O)cc3oc(-c4ccc(OC5OC(CO)C(O)C(O)C5O)c(O)c4)cc(=O)c3c2O)OC(CO)C(O)C1OAglycone:
O=C(O)C=Cc1ccc(O)c(O)c1.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 15 | FractionCSP3: | 0.43 |
| AlogP: | -3.58 | Num_rotatable_bonds: | 12 |
| MolWt: | 934.81 | Num_heavy_atoms: | 66 |
| TPSA: | 406.11 | 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 |
AD00567
Formula: C15H10O6
Smiles:
O=c1cc(-c2ccc(O)c(O)c2)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 |
