Glycoside
GD000612
Name:
NoneFormula:
C41H54O12N2Smiles:
COc1cc2c(O[C@@H]3OC[C@H](OC)[C@H](OC)[C@H]3OCCCCCCCN3CCN(CCO)CC3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3Aglycone:
COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3.OCCCCCCCN1CCN(CCO)CC1Sugarmoiety:
COC1COC(O)C(O)C1OCOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.59 |
| AlogP: | 4.63 | Num_rotatable_bonds: | 18 |
| MolWt: | 766.89 | Num_heavy_atoms: | 55 |
| TPSA: | 136.08 | NumAromaticRings: | 3 |
Unique Aglycone
AD00663
Formula: C21H16O7
Smiles:
COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3| HBA: | 7 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.19 |
| AlogP: | 3.63 | Num_rotatable_bonds: | 3 |
| MolWt: | 380.35 | Num_heavy_atoms: | 28 |
| TPSA: | 83.45 | NumAromaticRings: | 3 |
AD00668
Formula: C13H28O2N2
Smiles:
OCCCCCCCN1CCN(CCO)CC1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.54 | Num_rotatable_bonds: | 9 |
| MolWt: | 244.38 | Num_heavy_atoms: | 17 |
| TPSA: | 46.94 | NumAromaticRings: | 0 |
