Glycoside
GD136617
Name:
3-{2,2-diamino-1-[3,4,5-trihydroxy-6-({26-methoxy-4,12,18-trioxahexacyclo[19.2.2.1³,¹¹.1¹³,¹â·.0âµ,¹â°.0¹â´,²â·]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl}oxy)oxan-2-yl]ethoxy}-3-oxopropanoic acidFormula:
C35H38O13N2Smiles:
COc1c2ccc3c1OC1c4ccc(OC5OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C5O)cc4OC(Cc4ccc(cc4)CCO2)C31Aglycone:
COc1c2ccc3c1OC1c4ccc(O)cc4OC(Cc4ccc(cc4)CCO2)C31.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 10 |
| HBD: | 8 | FractionCSP3: | 0.43 |
| AlogP: | 0.67 | Num_rotatable_bonds: | 8 |
| MolWt: | 694.69 | Num_heavy_atoms: | 50 |
| TPSA: | 231.71 | NumAromaticRings: | 3 |
Unique Aglycone
AD45165
Formula: C5H10O4N2
Smiles:
NC(N)COC(=O)CC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | -1.75 | Num_rotatable_bonds: | 4 |
| MolWt: | 162.14 | Num_heavy_atoms: | 11 |
| TPSA: | 115.64 | NumAromaticRings: | 0 |
AD54968
Formula: C25H22O5
Smiles:
COc1c2ccc3c1OC1c4ccc(O)cc4OC(Cc4ccc(cc4)CCO2)C31| HBA: | 5 | RingCount: | 9 |
| HBD: | 1 | FractionCSP3: | 0.28 |
| AlogP: | 4.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 402.45 | Num_heavy_atoms: | 30 |
| TPSA: | 57.15 | NumAromaticRings: | 3 |
