Glycoside
GD118969
Name:
pelargonidin 3-o-[2-o-(6-(e)-caffeoyl-beta-d-glucopyranosyl)-6-o-(e)-p-coumaroyl-beta-d-glucopyranoside]-5-o-(beta-d-glucopyranoside)Formula:
C51H55O25Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2C(OC3=Cc4c(cc(O)cc4OC4OC(C[OH2+])C(O)C(O)C4O)OC3c3ccc(O)cc3)OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1OAglycone:
COC(=O)C=Cc1ccc(O)c(O)c1.COC(=O)C=Cc1ccc(O)cc1.OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1Sugarmoiety:
OC1OC(C[OH2+])C(O)C(O)C1O.OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 8 |
| HBD: | 15 | FractionCSP3: | 0.37 |
| AlogP: | -1.23 | Num_rotatable_bonds: | 16 |
| MolWt: | 1067.98 | Num_heavy_atoms: | 76 |
| TPSA: | 403.1 | NumAromaticRings: | 4 |
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 |
AD03431
Formula: C10H10O4
Smiles:
COC(=O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.28 | Num_rotatable_bonds: | 2 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD24597
Formula: C15H12O5
Smiles:
OC1=Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1| HBA: | 5 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.07 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 1 |
| MolWt: | 272.26 | Num_heavy_atoms: | 20 |
| TPSA: | 90.15 | NumAromaticRings: | 2 |
