Glycoside
GD144983
Name:
6-{3-[(diaminomethylidene)azaniumyl]propyl}-6-[6-({2-[3,4-dihydroxy-5-(2-hydroxyethyl)phenyl]-5-hydroxy-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carbonyloxy]-3,4,5-trihydroxyoxane-2-carboxylateFormula:
C33H39O19N3Smiles:
N=C(N)NCCCC1(OC(=O)C2OC(Oc3cc(O)c4c(=O)cc(-c5cc(O)c(O)c(CCO)c5)oc4c3)C(O)C(O)C2O)OC(C(=O)O)C(O)C(O)C1OAglycone:
CCCNC(=N)N.O=c1cc(-c2cc(O)c(O)c(CCO)c2)oc2cc(O)cc(O)c12Sugarmoiety:
O=C(OC1(O)OC(C(=O)O)C(O)C(O)C1O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 15 | FractionCSP3: | 0.45 |
| AlogP: | -3.63 | Num_rotatable_bonds: | 12 |
| MolWt: | 781.68 | Num_heavy_atoms: | 55 |
| TPSA: | 385.7 | NumAromaticRings: | 3 |
Unique Aglycone
AD09414
Formula: C4H11N3
Smiles:
CCCNC(=N)N| HBA: | 3 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.75 |
| AlogP: | -0.12 | Num_rotatable_bonds: | 2 |
| MolWt: | 101.15 | Num_heavy_atoms: | 7 |
| TPSA: | 61.9 | NumAromaticRings: | 0 |
AD46301
Formula: C17H14O7
Smiles:
O=c1cc(-c2cc(O)c(O)c(CCO)c2)oc2cc(O)cc(O)c12| HBA: | 7 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.12 |
| AlogP: | 1.82 | Num_rotatable_bonds: | 3 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 131.36 | NumAromaticRings: | 3 |
