Glycoside
GD110849
Name:
methyl 5-({2-[3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]oxolan-2-yl]-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl}methyl)-2-hydroxybenzoateFormula:
C38H31O12N3Smiles:
COC(=O)c1cc(Cn2c(=O)cnn([C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)c2=O)ccc1OAglycone:
COC(=O)c1cc(Cn2c(=O)cn[nH]c2=O)ccc1O.COC(=O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.18 |
| AlogP: | 3.15 | Num_rotatable_bonds: | 11 |
| MolWt: | 721.68 | Num_heavy_atoms: | 53 |
| TPSA: | 191.55 | NumAromaticRings: | 5 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD44671
Formula: C12H11O5N3
Smiles:
COC(=O)c1cc(Cn2c(=O)cn[nH]c2=O)ccc1O| HBA: | 8 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.17 |
| AlogP: | -0.53 | Num_rotatable_bonds: | 3 |
| MolWt: | 277.24 | Num_heavy_atoms: | 20 |
| TPSA: | 114.28 | NumAromaticRings: | 2 |
