Glycoside
GD128120
Name:
2-[3-(4-{[5-({4-amino-5-[(5-{[4-amino-5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,6-dimethyloxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-4,6-dimethyloxan-2-yl}oxy)-4-hydroxy-6-methyl-3-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyphenyl)prop-2-enamido]ethane-1-sulfonic acidFormula:
C49H79O29N3S2Smiles:
CC1OC(OC2C(O)C(C)OC(OC3C(C)OC(OC4C(C)OC(OC5C(C)OC(OC6C(C)OC(Oc7ccc(C=CC(O)=NCCS(=O)(=O)O)cc7O)C(OS(=O)(=O)O)C6O)CC5(C)N)C(O)C4O)CC3(C)N)C2O)C(O)C(O)C1OAglycone:
CC1OC(O)CC(C)(N)C1O.CC1OC(O)CC(C)(N)C1O.O=S(=O)(O)CCN=C(O)C=Cc1ccc(O)c(O)c1.O=S(=O)(O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)C(C)OC(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 7 |
| HBD: | 16 | FractionCSP3: | 0.82 |
| AlogP: | -3.69 | Num_rotatable_bonds: | 19 |
| MolWt: | 1238.3 | Num_heavy_atoms: | 83 |
| TPSA: | 495.43 | NumAromaticRings: | 1 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00183
Formula: C7H15O3N
Smiles:
CC1OC(O)CC(C)(N)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -0.81 | Num_rotatable_bonds: | 0 |
| MolWt: | 161.2 | Num_heavy_atoms: | 11 |
| TPSA: | 75.71 | NumAromaticRings: | 0 |
AD50975
Formula: C11H13O6NS
Smiles:
O=S(=O)(O)CCN=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 7 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.18 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 5 |
| MolWt: | 287.29 | Num_heavy_atoms: | 19 |
| TPSA: | 127.42 | NumAromaticRings: | 1 |
