Glycoside
GD152186
Name:
NoneFormula:
C31H30O13N3Smiles:
C[NH2+]C(C(=O)O)C(=O)OC(O)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2C=C3N=CC=C3C2)C(O)C1OAglycone:
C[NH2+]C(C(=O)O)C(=O)OCO.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.ON1C=C2N=CC=C2C1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.29 |
| AlogP: | -1.03 | Num_rotatable_bonds: | 10 |
| MolWt: | 652.59 | Num_heavy_atoms: | 47 |
| TPSA: | 234.63 | 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 |
AD46883
Formula: C5H10O5N
Smiles:
C[NH2+]C(C(=O)O)C(=O)OCO| HBA: | 6 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.6 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 4 |
| MolWt: | 164.14 | Num_heavy_atoms: | 11 |
| TPSA: | 100.44 | NumAromaticRings: | 0 |
AD52098
Formula: C6H6ON2
Smiles:
ON1C=C2N=CC=C2C1| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.17 |
| AlogP: | 0.54 | Num_rotatable_bonds: | 0 |
| MolWt: | 122.13 | Num_heavy_atoms: | 9 |
| TPSA: | 35.83 | NumAromaticRings: | 0 |
