Glycoside
GD146110
Name:
NoneFormula:
C32H32O13N3Smiles:
C[NH2+]C(C(=O)O)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(ON2C=C3N=CC=C3C2)C(O)(CO)C1OAglycone:
C[NH2+]C(C(=O)O)C(=O)OC.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12.ON1C=C2N=CC=C2C1Sugarmoiety:
OCC1(O)C(O)C(O)OC(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.31 |
| AlogP: | -0.99 | Num_rotatable_bonds: | 11 |
| MolWt: | 666.62 | Num_heavy_atoms: | 48 |
| 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 |
AD50337
Formula: C5H10O4N
Smiles:
C[NH2+]C(C(=O)O)C(=O)OC| HBA: | 5 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.6 |
| AlogP: | -2.19 | Num_rotatable_bonds: | 3 |
| MolWt: | 148.14 | Num_heavy_atoms: | 10 |
| TPSA: | 80.21 | 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 |
