Glycoside
GD129216
Name:
3,4,5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-5-({[3-(N'-methylcarbamimidamido)-2-(5-phenylpent-4-en-2-yl)propyl]amino}methyl)oxane-2-carboxylic acidFormula:
C38H44O10N4Smiles:
CNC(=N)NCC(CNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)OC(C(=O)O)C(O)C1O)C(C)CC=Cc1ccccc1Aglycone:
CNCC(CNC(=N)NC)C(C)CC=Cc1ccccc1.O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12Sugarmoiety:
O=C(O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.34 |
| AlogP: | 2.5 | Num_rotatable_bonds: | 14 |
| MolWt: | 716.79 | Num_heavy_atoms: | 52 |
| TPSA: | 226.83 | NumAromaticRings: | 4 |
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 |
AD52347
Formula: C17H28N4
Smiles:
CNCC(CNC(=N)NC)C(C)CC=Cc1ccccc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.47 |
| AlogP: | 2.31 | Num_rotatable_bonds: | 8 |
| MolWt: | 288.44 | Num_heavy_atoms: | 21 |
| TPSA: | 59.94 | NumAromaticRings: | 1 |
