Glycoside
GD129547
Name:
NoneFormula:
C35H37O12N2Smiles:
CC(C)CCC1C2=[NH+]C=CC2=CN1OC1C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)OC(COC(=O)CC(=O)O)C(O)C1OAglycone:
CC(C)CCC1C2=[NH+]C=CC2=CN1O.COC(=O)CC(=O)O.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.37 |
| AlogP: | 1.36 | Num_rotatable_bonds: | 12 |
| MolWt: | 677.68 | Num_heavy_atoms: | 49 |
| TPSA: | 199.4 | NumAromaticRings: | 3 |
Unique Aglycone
AD04556
Formula: C15H10O4
Smiles:
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12| HBA: | 4 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 1 |
| MolWt: | 254.24 | Num_heavy_atoms: | 19 |
| TPSA: | 70.67 | NumAromaticRings: | 3 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD52477
Formula: C11H17ON2
Smiles:
CC(C)CCC1C2=[NH+]C=CC2=CN1O| HBA: | 3 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.55 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 3 |
| MolWt: | 193.27 | Num_heavy_atoms: | 14 |
| TPSA: | 37.44 | NumAromaticRings: | 0 |
