Glycoside
GD131575
Name:
N-(1,12-dihydroxy-8-{[4-hydroxy-5-(hydroxyamino)-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:
C33H45O12N3S3Smiles:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2OC2OC(C)C(NO)C(O)C2OC2CC(OC)C(NC(C)C)CO2)C(O)C1=OAglycone:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)C(O)C1=O.COC1CC(O)OCC1NC(C)CSugarmoiety:
CC1OC(O)C(O)C(O)C1NOOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.64 |
| AlogP: | 0.99 | Num_rotatable_bonds: | 13 |
| MolWt: | 771.93 | Num_heavy_atoms: | 51 |
| TPSA: | 210.02 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD46431
Formula: C18H17O6NS3
Smiles:
COC(O)=NC1=C2C(=CCSSSC)C(O)(C#CC=CC#CC2O)C(O)C1=O| HBA: | 7 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.33 |
| AlogP: | 1.0 | Num_rotatable_bonds: | 5 |
| MolWt: | 439.54 | Num_heavy_atoms: | 28 |
| TPSA: | 119.58 | NumAromaticRings: | 0 |
