Glycoside
GD136443
Name:
6-{[2-carbamoyl-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxy-5-({[3-(N'-methylcarbamimidamido)-2-(5-phenylpent-4-en-2-yl)propyl]amino}methyl)oxane-2-carboxylic acidFormula:
C39H45O11N5Smiles:
CNC(=N)NCC(CNCC1(O)C(Oc2ccc3c(=O)c(-c4ccc(O)cc4)c(C(N)=O)oc3c2)OC(C(=O)O)C(O)C1O)C(C)CC=Cc1ccccc1Aglycone:
CNCC(CNC(=N)NC)C(C)CC=Cc1ccccc1.NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1Sugarmoiety:
O=C(O)C1OC(O)C(O)(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.33 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 15 |
| MolWt: | 759.81 | Num_heavy_atoms: | 55 |
| TPSA: | 269.92 | NumAromaticRings: | 4 |
Unique Aglycone
AD46349
Formula: C16H11O5N
Smiles:
NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 1.97 | Num_rotatable_bonds: | 2 |
| MolWt: | 297.27 | Num_heavy_atoms: | 22 |
| TPSA: | 113.76 | 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 |
