Glycoside
GD131741
Name:
N-(1-hydroxy-8-{[4-hydroxy-5-({[4-hydroxy-5-(4-hydroxy-3-iodo-5,6-dimethoxy-2-methylbenzoylsulfanyl)-6-methyloxan-2-yl]oxy}amino)-3-({4-methoxy-5-[(propan-2-yl)amino]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-13-{2-[(methylsulfanyl)disulfanyl]ethylidene}-11-oxobicyclo[7.3.1]trideca-4,9-dien-2,6-diyn-10-yl)methoxycarboximidic acidFormula:
C49H64O17N3S4ISmiles:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2OC2OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(O)c(OC)c4OC)C(C)O3)C(O)C2OC2CC(OC)C(NC(C)C)CO2)CC1=OAglycone:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O.COC1CC(O)OCC1NC(C)C.COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OCSugarmoiety:
CC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.61 |
| AlogP: | 4.63 | Num_rotatable_bonds: | 19 |
| MolWt: | 1222.23 | Num_heavy_atoms: | 74 |
| TPSA: | 264.01 | NumAromaticRings: | 1 |
Unique Aglycone
AD01089
Formula: C16H22O7NSI
Smiles:
COc1c(O)c(I)c(C)c(C(=O)SC2C(O)CC(ON)OC2C)c1OC| HBA: | 8 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.56 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 5 |
| MolWt: | 499.32 | Num_heavy_atoms: | 26 |
| TPSA: | 120.47 | NumAromaticRings: | 1 |
AD02411
Formula: C9H19O3N
Smiles:
COC1CC(O)OCC1NC(C)C| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 3 |
| MolWt: | 189.26 | Num_heavy_atoms: | 13 |
| TPSA: | 50.72 | NumAromaticRings: | 0 |
AD49533
Formula: C18H17O5NS3
Smiles:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)CC1=O| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 2.03 | Num_rotatable_bonds: | 5 |
| MolWt: | 423.54 | Num_heavy_atoms: | 27 |
| TPSA: | 99.35 | NumAromaticRings: | 0 |
