Glycoside
GD148410
Name:
cyanidin 3-o-(2''-(5'''-(e-p-coumaroyl)-beta-apiofuranosyl)-beta-xylopyra+Formula:
C40H45O21Smiles:
O=C(C=Cc1ccc(O)cc1)OCC1(O)COC(OC2C(OC3=C(c4ccc(O)c(O)c4)OC4C=C(O)C=C(OC5OC(C[OH2+])C(O)C(O)C5O)C4=C3)OCC(O)C2O)C1OAglycone:
COC(=O)C=Cc1ccc(O)cc1.OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1Sugarmoiety:
OC1COC(O)C(OC2OCC(O)(O)C2O)C1O.OC1OC(C[OH2+])C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.42 |
| AlogP: | -2.13 | Num_rotatable_bonds: | 12 |
| MolWt: | 861.78 | Num_heavy_atoms: | 61 |
| TPSA: | 336.34 | NumAromaticRings: | 2 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD44954
Formula: C15H12O6
Smiles:
OC1=CC2OC(c3ccc(O)c(O)c3)=C(O)C=C2C(O)=C1| HBA: | 6 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 1 |
| MolWt: | 288.25 | Num_heavy_atoms: | 21 |
| TPSA: | 110.38 | NumAromaticRings: | 1 |
