Glycoside
GD146856
Name:
peonidin 3-(4-sinapoylgentiobioside)Formula:
C39H45O20Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2OC2OC(COC3OC(C[OH2+])C(O)C(O)C3O)C(OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C2O)ccc1OAglycone:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)ccc1O.COc1cc(C=CC(=O)O)cc(OC)c1OSugarmoiety:
OC1OC(COC2OC(C[OH2+])C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.41 |
| AlogP: | -0.35 | Num_rotatable_bonds: | 13 |
| MolWt: | 833.77 | Num_heavy_atoms: | 59 |
| TPSA: | 305.11 | NumAromaticRings: | 3 |
Unique Aglycone
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
AD45387
Formula: C16H14O6
Smiles:
COc1cc(C2Oc3cc(O)cc(O)c3C=C2O)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.12 |
| AlogP: | 2.84 | Num_rotatable_bonds: | 2 |
| MolWt: | 302.28 | Num_heavy_atoms: | 22 |
| TPSA: | 99.38 | NumAromaticRings: | 2 |
